Showing Compound 1H-Indole-3-acetic acid (FDB000933)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:46 UTC

Update date

2020-04-21 18:03:36 UTC

Primary ID

FDB000933

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1H-Indole-3-acetic acid

Description

Widely distributed in higher plants Indole-3-acetic acid, also known as IAA, is a heterocyclic compound that is a phytohormone called auxin. This colourless solid is probably the most important plant auxin. The molecule is derived from indole, containing a carboxymethyl group (acetic acid). 1H-Indole-3-acetic acid is found in many foods, some of which are lettuce, cherry tomato, chinese bayberry, and okra.

CAS Number

87-51-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
(indol-3-yl)Acetate	ChEBI
(indol-3-yl)Acetic acid	ChEBI
2-(indol-3-yl)Ethanoic acid	ChEBI
3-Indolylessigsaeure	ChEBI
Heteroauxin	ChEBI
IAA	ChEBI
IES	ChEBI
Indole-3-acetic acid	Kegg
Indoleacetate	Kegg
(1H-indol-3-yl)Acetate	Kegg
2-(indol-3-yl)Ethanoate	Generator
Indole-3-acetate	Generator
(1H-indol-3-yl)Acetic acid	Generator
(1H-indol-3-yl)-Acetate	HMDB
(1H-indol-3-yl)-Acetic acid	HMDB
1H-indol-3-Ylacetate	HMDB
1H-indol-3-Ylacetic acid	HMDB
1H-Indole-3-acetate	HMDB
1H-Indole-3-acetic acid	HMDB
2-(1H-indol-3-yl)Acetate	HMDB
2-(1H-indol-3-yl)Acetic acid	HMDB
2-(3-Indolyl)acetate	HMDB
2-(3-Indolyl)acetic acid	HMDB
3-(Carboxymethyl)indole	HMDB
3-IAA	HMDB
3-Indole-acetic acid	HMDB
3-Indoleacetate	HMDB
3-Indoleacetic acid	HMDB
3-Indolylacetate	HMDB
3-Indolylacetic acid	HMDB
alpha-indol-3-yl-Acetic acid	HMDB
b-Indoleacetate	HMDB
b-Indoleacetic acid	HMDB
b-Indolylacetate	HMDB
b-Indolylacetic acid	HMDB
beta-Indole-3-acetic acid	HMDB
beta-Indoleacetate	HMDB
beta-Indoleacetic acid	HMDB
beta-Indolylacetate	HMDB
beta-Indolylacetic acid	HMDB
indol-3-Ylacetate	HMDB
indol-3-Ylacetic acid	HMDB
Indolyl-3-acetate	HMDB
Indolyl-3-acetic acid	HMDB
Indolylacetate	HMDB
Indolylacetic acid	HMDB
Kyselina 3-indolyloctova	HMDB
Rhizopin	HMDB
Rhizopon a	HMDB
Skatole carboxylate	HMDB
Skatole carboxylic acid	HMDB
Indoleacetic acid, calcium salt	HMDB
Indoleacetic acid, monopotassium salt	HMDB
Indoleacetic acid, monosodium salt	HMDB
IES CPD	HMDB
Indole acetic acid	HMDB
Indoleacetic acid, alpha-(14)C-labeled	HMDB
(R,R)-3,3'-Dithiobis(2-aminopropanoic acid)	HMDB
(R-(R,r))-3,3'-dithiobis(2-aminopropanoic acid)	HMDB
3,3'-Dithiobis-L-alanine	HMDB
beta,Beta'-diamino-beta,beta'-dicarboxydiethyl disulfide	HMDB
beta,Beta'-dithiodialanine	HMDB
Bis(beta-amino-beta-carboxyethyl) disulfide	HMDB
e921	HMDB
L-alpha-Diamino-beta-dithiolactic acid	HMDB
L-Dicysteine	HMDB
Oxidized L-cysteine	HMDB
(R,R)-3,3'-Dithiobis(2-aminopropanoate)	HMDB
(R-(R,r))-3,3'-dithiobis(2-aminopropanoate)	HMDB
b,Beta'-diamino-b,beta'-dicarboxydiethyl disulfide	HMDB
b,Beta'-diamino-b,beta'-dicarboxydiethyl disulphide	HMDB
beta,Beta'-diamino-beta,beta'-dicarboxydiethyl disulphide	HMDB
Β,beta'-diamino-β,beta'-dicarboxydiethyl disulfide	HMDB
Β,beta'-diamino-β,beta'-dicarboxydiethyl disulphide	HMDB
b,Beta'-dithiodialanine	HMDB
Β,beta'-dithiodialanine	HMDB
Bis(b-amino-b-carboxyethyl) disulfide	HMDB
Bis(b-amino-b-carboxyethyl) disulphide	HMDB
Bis(beta-amino-beta-carboxyethyl) disulphide	HMDB
Bis(β-amino-β-carboxyethyl) disulfide	HMDB
Bis(β-amino-β-carboxyethyl) disulphide	HMDB
L-a-Diamino-b-dithiolactate	HMDB
L-a-Diamino-b-dithiolactic acid	HMDB
L-alpha-Diamino-beta-dithiolactate	HMDB
L-Α-diamino-β-dithiolactate	HMDB
L-Α-diamino-β-dithiolactic acid	HMDB
(-)-Cystine	HMDB
(R-(R,r))-3,3'-dithiobis	HMDB
2-Amino-3-(2-amino-2-carboxy-ethyl)disulfanyl-propanoate	HMDB
2-Amino-3-(2-amino-2-carboxy-ethyl)disulfanyl-propanoic acid	HMDB
2-Amino-3-[(2-amino-2-carboxyethyl)dithio]propanoate	HMDB
2-Amino-3-[(2-amino-2-carboxyethyl)dithio]propanoic acid	HMDB
3,3'-Dithiobis	HMDB
3,3'-Dithiobis[2-amino-[R-(r,r)]-propanoate	HMDB
3,3'-Dithiobis[2-amino-[R-(r,r)]-propanoic acid	HMDB
3,3'-Dithiodialanine	HMDB
b,B'-diamino-b,b'-dicarboxydiethyl disulfide	HMDB
b,B'-dithiodialanine	HMDB
beta,Beta'-dithiobisalanine	HMDB
Bis(b-amino-beta-carboxyethyl) disulfide	HMDB
Cysteine disulfide	HMDB
Cystin	HMDB
Cystine	HMDB
Cystine acid	HMDB
D(+)-3,3'-Dithiobis(2-aminopropanoate	HMDB
D(+)-3,3'-Dithiobis(2-aminopropanoic acid	HMDB
Dicysteine	HMDB
Gelucystine	HMDB
L-(-)-Cystine	HMDB
L-Cysteine disulfide	HMDB
L-Cystin	HMDB
[R-(R,r)]-3,3'-dithiobis	HMDB
L Cystine	HMDB
Copper cystinate	HMDB
(+)-Lactic acid	HMDB
(S)-(+)-Lactic acid	HMDB
(S)-2-Hydroxypropanoic acid	HMDB
(S)-2-Hydroxypropionic acid	HMDB
L-(+)-alpha-Hydroxypropionic acid	HMDB
L-(+)-Lactic acid	HMDB
L-Milchsaeure	HMDB
L-Lactate	HMDB
(+)-Lactate	HMDB
(S)-(+)-Lactate	HMDB
(S)-2-Hydroxypropanoate	HMDB
(S)-2-Hydroxypropionate	HMDB
L-(+)-a-Hydroxypropionate	HMDB
L-(+)-a-Hydroxypropionic acid	HMDB
L-(+)-alpha-Hydroxypropionate	HMDB
L-(+)-Α-hydroxypropionate	HMDB
L-(+)-Α-hydroxypropionic acid	HMDB
L-(+)-Lactate	HMDB
(alpha)-Lactate	HMDB
(alpha)-Lactic acid	HMDB
(S)-(+)-2-Hydroxypropanoate	HMDB
(S)-(+)-2-Hydroxypropanoic acid	HMDB
(S)-2-Hydroxy-propanoate	HMDB
(S)-2-Hydroxy-propanoic acid	HMDB
(S)-Lactate	HMDB
(S)-Lactic acid	HMDB
1-Hydroxyethane 1-carboxylate	HMDB
1-Hydroxyethane 1-carboxylic acid	HMDB
1-Hydroxyethanecarboxylate	HMDB
1-Hydroxyethanecarboxylic acid	HMDB
2-Hydroxypropanoate	HMDB
2-Hydroxypropanoic acid	HMDB
2-Hydroxypropionate	HMDB
a-Hydroxypropanoate	HMDB
a-Hydroxypropanoic acid	HMDB
a-Hydroxypropionate	HMDB
a-Hydroxypropionic acid	HMDB
alpha-Hydroxypropanoate	HMDB
alpha-Hydroxypropanoic acid	HMDB
alpha-Hydroxypropionate	HMDB
alpha-Hydroxypropionic acid	HMDB
L-(+)- Lactic acid	HMDB
L-2-Hydroxypropanoate	HMDB
L-2-Hydroxypropanoic acid	HMDB
Lactate	HMDB
Lactic acid	HMDB
Milk acid	HMDB
Sarcolactic acid	HMDB
2-Hydroxypropionic acid	HMDB
D-Lactic acid	HMDB
D Lactic acid	HMDB
Lactate, ammonium	HMDB
2 Hydroxypropanoic acid	HMDB
2 Hydroxypropionic acid	HMDB
Ammonium lactate	HMDB
L Lactic acid	HMDB
9-beta-D-Ribofuranosyl-9H-purin-6-ol	HMDB
9-beta-D-Ribofuranosylhypoxanthine	HMDB
Hypoxanthine D-riboside	HMDB
Hypoxanthosine	HMDB
i	HMDB
Inosin	HMDB
Inosina	HMDB
Inosinum	HMDB
Inotin	HMDB
9-b-D-Ribofuranosyl-9H-purin-6-ol	HMDB
9-Β-D-ribofuranosyl-9H-purin-6-ol	HMDB
9-b-D-Ribofuranosylhypoxanthine	HMDB
9-Β-D-ribofuranosylhypoxanthine	HMDB
(-)-Inosine	HMDB
1,9-Dihydro-9-b-D-ribofuranosyl-6H-purin-6-one	HMDB
1,9-Dihydro-9-beta-D-ribofuranosyl-6H-purin-6-one	HMDB
1,9-Dihydro-9-beta-delta-ribofuranosyl-6H-purin-6-one	HMDB
9-b-D-Ribofuranosyl-hypoxanthine	HMDB
9-beta-D-Ribofuranosyl-hypoxanthine	HMDB
9-beta-delta-Ribofuranosyl-hypoxanthine	HMDB
9-beta-delta-Ribofuranosylhypoxanthine	HMDB
9beta-D-Ribofuranosylhypoxanthine	HMDB
9beta-delta-Ribofuranosylhypoxanthine	HMDB
Atorel	HMDB
beta-D-Ribofuranoside hypoxanthine-9	HMDB
beta-delta-Ribofuranoside hypoxanthine-9	HMDB
beta-Inosine	HMDB
HXR	HMDB
Hypoxanthine 9-beta-D-ribofuranoside	HMDB
Hypoxanthine 9-beta-delta-ribofuranoside	HMDB
Hypoxanthine nucleoside	HMDB
Hypoxanthine ribonucleoside	HMDB
Hypoxanthine riboside	HMDB
Hypoxanthine-9 beta-D-ribofuranoside	HMDB
Hypoxanthine-9 beta-delta-ribofuranoside	HMDB
Hypoxanthine-9-beta-D-ribofuranoside	HMDB
Hypoxanthine-9-beta-delta-ribofuranoside	HMDB
Hypoxanthine-9-D-ribofuranoside	HMDB
Hypoxanthine-9-delta-ribofuranoside	HMDB
Hypoxanthine-ribose	HMDB
Indole-3-carboxaldehyde	HMDB
Ino	HMDB
Inosie	HMDB
Iso-prinosine	HMDB
Oxiamin	HMDB
Panholic-L	HMDB
Pantholic-L	HMDB
Ribonosine	HMDB
Selfer	HMDB
Trophicardyl	HMDB
(2S)-6-(Acetylamino)-2-aminohexanoic acid	HMDB
N(6)-ACETYLLYSINE	HMDB
N(zeta)-Acetyllysine	HMDB
N-epsilon-Acetyl-L-lysine	HMDB
N-Epsilon-Acetyllysine	HMDB
N(epsilon)-Acetyl-L-lysine	HMDB
N(zeta)-Acetyl-L-lysine	HMDB
(2S)-6-(Acetylamino)-2-aminohexanoate	HMDB
N(Z)-Acetyllysine	HMDB
N(Ζ)-acetyllysine	HMDB
N(Z)-Acetyl-L-lysine	HMDB
N(Ζ)-acetyl-L-lysine	HMDB
e-Acetyl-L-lysine	HMDB
e-N-Acetyl-L-lysine	HMDB
e-N-Acetyllysine	HMDB
epsilon-Acetyl-L-lysine	HMDB
epsilon-N-Acetyl-L-lysine	HMDB
epsilon-N-Acetyllysine	HMDB
L-e-N-Acetyllysine	HMDB
L-epsilon-N-Acetyllysine	HMDB
N-e-Acetyl-L-lysine	HMDB
N-e-Acetyllysine	HMDB
N6-Acetyllysine	HMDB
Ne-acetyl-L-lysine	HMDB
Ne-acetyllysine	HMDB
Omega-N-acetyl-L-lysine	HMDB
W-N-Acetyl-L-lysine	HMDB
N(6)-Acetyllsine	HMDB
Omega-acetyllsine	HMDB
beta-Alanyl-3-methyl-L-histidine	HMDB
beta-Alanyl-N(pai)-methyl-L-histidine	HMDB
b-Alanyl-3-methyl-L-histidine	HMDB
Β-alanyl-3-methyl-L-histidine	HMDB
b-Alanyl-N(pai)-methyl-L-histidine	HMDB
Β-alanyl-N(pai)-methyl-L-histidine	HMDB
L-Anserine	HMDB
L-N-b-Alanyl-3-methyl-histidine	HMDB
L-N-beta-Alanyl-3-methyl-histidine	HMDB
N-b-Alanyl-3-methyl-L-histidine	HMDB
N-beta-Alanyl-3-methyl-L-histidine	HMDB
Balanine	HMDB
Beta Alanyl 3 methylhistidine	HMDB
Beta-Alanyl-3-methylhistidine	HMDB
Ophidine	HMDB
Indoleacetic acid	ChEBI
3-(Carboxymethyl)-1H-indole	PhytoBank
3-Indolylmethylcarboxylic acid	PhytoBank
alpha-IAA	PhytoBank
α-IAA	PhytoBank
beta-IAA	PhytoBank
β-IAA	PhytoBank
β-Indoleacetic acid	PhytoBank
(1H-Indol-3-yl)-acetate	biospider
(1H-Indol-3-yl)-acetic acid	biospider
β-Indole-3-acetic acid	biospider
β-indoleacetic acid	biospider
β-indolylacetic acid	biospider
1H-indol-3-ylacetate	biospider
1H-indol-3-ylacetic acid	biospider
1H-Indole-3-acetic acid (9CI)	biospider
2-(1H-indol-3-yl)acetate	biospider
2-(1H-indol-3-yl)acetic acid	biospider
2-(3-Indolyl)acetic acid 3-(Carboxymethyl)-1H-indole	biospider
2-(indol-3-yl)ethanoic acid	biospider
3-Indole-Acetic acid	biospider
Acetic acid, indolyl-	biospider
alpha-Indol-3-yl-acetic acid	biospider
B-indoleacetate	biospider
B-indoleacetic acid	biospider
B-indolylacetate	biospider
B-indolylacetic acid	biospider
Beta-indoleacetate	biospider
Beta-indoleacetic acid	biospider
Beta-indolylacetate	biospider
Beta-indolylacetic acid	biospider
Indole-3-acetic acid (8CI)	biospider
Indolyacetic acid	biospider
Rhizipon A	db_source

Predicted Properties

Property	Value	Source
Water Solubility	1.38 g/L	ALOGPS
logP	1.87	ALOGPS
logP	1.71	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	4.66	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	53.09 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	48.45 m³·mol⁻¹	ChemAxon
Polarizability	17.74 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H9NO2

IUPAC name

2-(1H-indol-3-yl)acetic acid

InChI Identifier

InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)

InChI Key

SEOVTRFCIGRIMH-UHFFFAOYSA-N

Isomeric SMILES

OC(=O)CC1=CNC2=C1C=CC=C2

Average Molecular Weight

175.184

Monoisotopic Molecular Weight

175.063328537

Classification

Description

Belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indole-3-acetic acid derivatives

Alternative Parents

Substituents

Indole-3-acetic acid derivative
3-alkylindole
Indole
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:16411 )
indole-3-acetic acids (CHEBI:16411 )
Indole alkaloids (C00954 )
Auxins (C00954 )

Ontology

Whole grain cereal products

Nuts and legumes:

Nuts

Legumes:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	C 68.56%; H 5.18%; N 8.00%; O 18.27%	DFC
Melting Point	Mp 164-165°	DFC
Boiling Point	Not Available
Experimental Water Solubility	1.5 mg/mL at 20 oC	SHIU,WY et al. (1990)
Experimental logP	1.41	HANSCH,C ET AL. (1995)
Experimental pKa	pKa2 16.9 (NH)	DFC
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	289 (e 8700) (MeOH) (Berdy)	DFC
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-001i-1900000000-3ffc47eb6c977956ad93	2014-09-20	View Spectrum
GC-MS	1H-Indole-3-acetic acid, 2 TMS, GC-MS Spectrum	splash10-0udi-0391000000-7581f14fe5be5b2b2954	Spectrum
GC-MS	1H-Indole-3-acetic acid, 2 TMS, GC-MS Spectrum	splash10-0udi-0691000000-de9ac4f748d50db109ea	Spectrum
GC-MS	1H-Indole-3-acetic acid, 2 TMS, GC-MS Spectrum	splash10-0udi-0591000000-9687f83d1372abe23c3c	Spectrum
GC-MS	1H-Indole-3-acetic acid, 2 TMS, GC-MS Spectrum	splash10-0udi-1793100000-7c78003038436ec5a902	Spectrum
GC-MS	1H-Indole-3-acetic acid, 1 TMS, GC-MS Spectrum	splash10-00ai-7910000000-4aa7b8244f32048c76bc	Spectrum
GC-MS	1H-Indole-3-acetic acid, 2 TMS, GC-MS Spectrum	splash10-0fk9-9250000000-a5f931fc3292056dba65	Spectrum
GC-MS	1H-Indole-3-acetic acid, 1 TMS, GC-MS Spectrum	splash10-001i-1920000000-f0ecee61454a589493af	Spectrum
GC-MS	1H-Indole-3-acetic acid, 2 TMS, GC-MS Spectrum	splash10-0udi-1692000000-ce863a1ca2a657cb41d5	Spectrum
GC-MS	1H-Indole-3-acetic acid, non-derivatized, GC-MS Spectrum	splash10-003r-0900000000-1edcb4977a52155bc130	Spectrum
GC-MS	1H-Indole-3-acetic acid, non-derivatized, GC-MS Spectrum	splash10-0udi-0391000000-7581f14fe5be5b2b2954	Spectrum
GC-MS	1H-Indole-3-acetic acid, non-derivatized, GC-MS Spectrum	splash10-0udi-0691000000-de9ac4f748d50db109ea	Spectrum
GC-MS	1H-Indole-3-acetic acid, non-derivatized, GC-MS Spectrum	splash10-0udi-0591000000-9687f83d1372abe23c3c	Spectrum
GC-MS	1H-Indole-3-acetic acid, non-derivatized, GC-MS Spectrum	splash10-0udi-1793100000-7c78003038436ec5a902	Spectrum
GC-MS	1H-Indole-3-acetic acid, non-derivatized, GC-MS Spectrum	splash10-00ai-7910000000-4aa7b8244f32048c76bc	Spectrum
GC-MS	1H-Indole-3-acetic acid, non-derivatized, GC-MS Spectrum	splash10-0fk9-9250000000-a5f931fc3292056dba65	Spectrum
GC-MS	1H-Indole-3-acetic acid, non-derivatized, GC-MS Spectrum	splash10-001i-1920000000-f0ecee61454a589493af	Spectrum
GC-MS	1H-Indole-3-acetic acid, non-derivatized, GC-MS Spectrum	splash10-0udi-1692000000-ce863a1ca2a657cb41d5	Spectrum
GC-MS	1H-Indole-3-acetic acid, non-derivatized, GC-MS Spectrum	splash10-0udi-0691000000-f6073f8f35a6930b5aac	Spectrum
Predicted GC-MS	1H-Indole-3-acetic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0059-1900000000-ab74ec83b16ac0b97d12	Spectrum
Predicted GC-MS	1H-Indole-3-acetic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-7920000000-8dab2ad22251c9fbd21c	Spectrum
Predicted GC-MS	1H-Indole-3-acetic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1H-Indole-3-acetic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1H-Indole-3-acetic acid, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1H-Indole-3-acetic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1H-Indole-3-acetic acid, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-004i-0900000000-f6dbb01a35af3042d126	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-004i-0900000000-2ae231b7d0e2cd50aed8	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-004i-6900000000-9eae14faa16b8f8259da	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positive	splash10-003r-0900000000-1edcb4977a52155bc130	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-00e9-0900000000-187b48f2258823cbc6a2	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-001i-0900000000-30b7a73fa446d0e3c8d3	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-004i-0900000000-bbe0fb5a48f89ea6e383	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-004i-0900000000-97850f400d80de278334	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	splash10-004i-0900000000-600545759ef108827b9e	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-0kxr-5900000000-ba2eed29832f9ee48921	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	splash10-004l-5900000000-a0b30710f83e53b6f3db	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	splash10-001i-9500000000-146ac0a20f9d53e76291	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	splash10-053r-9600000000-d9258b3c6b5c6f748f6e	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	splash10-004i-9300000000-b59628beb41b424daf4a	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (UPLC Waters, Quattro Ultima Pt Micromass) , Positive (Annotated)	splash10-004i-0900000000-755373c9248cfb6425fc	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	splash10-004i-0900000000-2b3df7a1dd85faea6705	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, Positive	splash10-003r-0900000000-9522ab089ab89b64f96a	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative	splash10-001i-0900000000-b735e95cb23091491c2e	2012-08-31	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-2a3dd24f136523e6ce1e	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-0900000000-77436493836245345cb8	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00lr-1900000000-4e0b6f24d03c0b25800f	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00e9-0900000000-1d045a56f3669a1c9391	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05ai-0900000000-518778c36bacbf77b901	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a5c-3900000000-323fc64084836756be30	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-2a3dd24f136523e6ce1e	2015-05-27	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, DMSO-d6, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, experimental)	Spectrum
2D NMR	[¹H, ¹H]-TOCSY. Unexported temporarily by An Chi on Oct 15, 2021 until json or nmrML file is generated. 2D NMR Spectrum (experimental)	Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Spectrum

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

16411

Phenol-Explorer ID

Not Available

DrugBank ID

DB07950

HMDB ID

HMDB00197

CRC / DFC (Dictionary of Food Compounds) ID

BNC14-M:BNC14-M

EAFUS ID

Not Available

Dr. Duke ID

INDOLE-ACETIC-ACID|BETA-INDOLACETIC-ACID|INDOLE-3-ACETIC-ACID

BIGG ID

1485312

KNApSAcK ID

C00000100

HET ID

IAC

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1251501

SuperScent ID

Not Available

Wikipedia ID

Indole-3-acetic_acid

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
allelochemic			DUKE
cancer preventive	35610	A substance that inhibits or prevents the proliferation of neoplasms.	DUKE
herbicide	24527	A substance used to destroy plant pests.	DUKE
hormone	24621	Originally referring to an endogenous compound that is formed in specialized organ or group of cells and carried to another organ or group of cells, in the same organism, upon which it has a specific regulatory function, the term is now commonly used to include non-endogenous, semi-synthetic and fully synthetic analogues of such compounds.	DUKE
hypoglycemic	35526	A drug which lowers the blood glucose level.	DUKE
insulinase inhibitor	23924	A compound or agent that combines with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.	DUKE
insulinotonic			DUKE
pesticide	25944	Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.	DUKE

Enzymes

Not Available

Pathways

Name	SMPDB Link	KEGG Link
Tryptophan Metabolism	SMP00063	map00380

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
odorless	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mild	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sour	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.