Showing Compound indole-3-pyruvate (FDB030941)

Record Information

Version

1.0

Creation date

2015-05-07 20:33:52 UTC

Update date

2019-11-26 03:21:58 UTC

Primary ID

FDB030941

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

indole-3-pyruvate

Description

Indolepyruvate, also known as indolepyruvic acid or (indol-3-yl)pyruvate, belongs to indolyl carboxylic acids and derivatives class of compounds. Those are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. Indolepyruvate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Indolepyruvate can be found in a number of food items such as spelt, strawberry, gram bean, and oregon yampah, which makes indolepyruvate a potential biomarker for the consumption of these food products. Indolepyruvate exists in all eukaryotes, ranging from yeast to humans.

CAS Number

392-12-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
(indol-3-yl)Pyruvate	Kegg
(indol-3-yl)Pyruvic acid	Generator
1H-Indole-3-pyruvic acid	HMDB
3-(1H-Indol-3-yl)-2-oxopropanoic acid	HMDB
3-(1H-Indol-3-yl)-2-oxopropionic acid	HMDB
3-(3-Indolyl)-2-oxopropanoic acid	HMDB
3-(3-Indolyl)-2-oxopropionic acid	HMDB
3-(3-Indolyl)pyruvic acid	HMDB
3-(indol-3-yl)Pyruvate	Kegg
3-(indol-3-yl)Pyruvic acid	Generator

Showing 1 to 10 of 29 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.24 g/L	ALOGPS
logP	1.71	ALOGPS
logP	2	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	-9.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.16 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	53.8 m³·mol⁻¹	ChemAxon
Polarizability	19.72 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

C11H9NO3

IUPAC name

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

InChI Identifier

InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)

InChI Key

RSTKLPZEZYGQPY-UHFFFAOYSA-N

Isomeric SMILES

OC(=O)C(=O)CC1=CNC2=CC=CC=C12

Average Molecular Weight

203.1941

Monoisotopic Molecular Weight

203.058243159

Classification

Description

Belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indolyl carboxylic acids and derivatives

Alternative Parents

Substituents

Indolyl carboxylic acid derivative
3-alkylindole
Indole
Alpha-keto acid
Keto acid
Substituted pyrrole
Benzenoid
Alpha-hydroxy ketone
Pyrrole
Heteroaromatic compound
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

2-oxo monocarboxylic acid (CHEBI:29750 )
indol-3-yl carboxylic acid (CHEBI:29750 )

Ontology

Clostridium sporogenes

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	indole-3-pyruvate, 1 MEOX; 2 TMS, GC-MS Spectrum	splash10-0fai-7893000000-84ffd1f401950f7c3032	Spectrum
GC-MS	indole-3-pyruvate, 1 MEOX; 2 TMS, GC-MS Spectrum	splash10-0ugi-3794000000-a5d8cc3579802f2ca961	Spectrum
GC-MS	indole-3-pyruvate, non-derivatized, GC-MS Spectrum	splash10-0fai-7893000000-84ffd1f401950f7c3032	Spectrum
GC-MS	indole-3-pyruvate, non-derivatized, GC-MS Spectrum	splash10-0ugi-3794000000-a5d8cc3579802f2ca961	Spectrum
GC-MS	indole-3-pyruvate, non-derivatized, GC-MS Spectrum	splash10-0fai-1931000000-16c0a60dd32e65b8873a	Spectrum
Predicted GC-MS	indole-3-pyruvate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0kai-3900000000-a55cf7c697b6ffbaee85	Spectrum
Predicted GC-MS	indole-3-pyruvate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fl3-7590000000-c3dd0d149f021914d6e1	Spectrum
Predicted GC-MS	indole-3-pyruvate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0udi-0090000000-1ec34b082b3a3f565a12	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0udi-0970000000-e68c2677119696ab9346	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00kf-0900000000-2b64ec50aa8f1360ff4d	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-03di-0900000000-ea3949db3c6da8240de8	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-014i-4900000000-95c91da39b950494114a	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a4i-2920000000-9230f7ccfaaaffa71949	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0002-9000000000-5abe3dfa1099f9120dc0	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0159-0900000000-834e4f99d90f0191c044	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-41e6877cb3fb43b1168a	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-000i-3900000000-fb0ea14a3950fc521db6	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9600000000-a27b1097894cd1feee71	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-000t-8900000000-4e6c79f47d063707a802	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-8690000000-da9c2a121361518b150f	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f80-0930000000-593d7099407afc68b969	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05o9-0900000000-2ad84f63cbf77a1baa8f	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-1900000000-6368dc05fa719d5e285a	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1590000000-279e5b29f5fe92cccc07	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a59-1910000000-8f926dbcc372f4b220f7	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aou-2900000000-431d30e582a7ac0a4805	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0920000000-8595f51ed999e0bf6781	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900000000-2f350b1510e9e5627089	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ugi-2900000000-13dc3bda25eafed55bb3	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-e09b4e8b59ee5b205060	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aor-2910000000-93256dde3bb34cbaf5da	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00or-0900000000-070485cd4db1ed2925cc	2021-10-12	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Show entries

Search:

Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound indole-3-pyruvate (FDB030941)

Structure for FDB030941 (indole-3-pyruvate)