Showing Compound 6-Hydroxysandoricin (FDB016638)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:33 UTC

Update date

2018-05-29 01:27:33 UTC

Primary ID

FDB016638

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

6-Hydroxysandoricin

Description

6-Hydroxysandoricin, also known as Tyr or tirosina, belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review a significant number of articles have been published on 6-Hydroxysandoricin.

CAS Number

133585-56-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Amino-3-(4-hydroxyphenyl)propanoate	HMDB
2-Amino-3-(4-hydroxyphenyl)propanoic acid	HMDB
2-Amino-3-(p-hydroxyphenyl)propionate	HMDB
2-Amino-3-(p-hydroxyphenyl)propionic acid	HMDB
3-(p-Hydroxyphenyl)alanine	HMDB
6-Hydroxysandoricin	MeSH
Methyl 2-[5,11-bis(acetyloxy)-13-(furan-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0¹,¹².0³,⁸]heptadecan-7-yl]-2-hydroxyacetic acid	HMDB
Tirosina	HMDB
Tyr	HMDB
Tyrosin	HMDB

Showing 1 to 10 of 11 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.071 g/L	ALOGPS
logP	2.73	ALOGPS
logP	1.17	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.44	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	168.03 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	144.9 m³·mol⁻¹	ChemAxon
Polarizability	60.82 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C31H40O12

IUPAC name

methyl 2-[5,11-bis(acetyloxy)-13-(furan-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0¹,¹².0³,⁸]heptadecan-7-yl]-2-hydroxyacetate

InChI Identifier

InChI=1S/C31H40O12/c1-14-18-11-21(41-16(3)33)30(7)25(17-9-10-39-13-17)42-27(37)24(35)31(14,30)43-20-12-19(40-15(2)32)28(4,5)23(29(18,20)6)22(34)26(36)38-8/h9-10,13,18-25,34-35H,1,11-12H2,2-8H3

InChI Key

NKHYHRMLCJNKHW-UHFFFAOYSA-N

Isomeric SMILES

COC(=O)C(O)C1C(C)(C)C(CC2OC34C(O)C(=O)OC(C5=COC=C5)C3(C)C(CC(C4=C)C12C)OC(C)=O)OC(C)=O

Average Molecular Weight

604.6421

Monoisotopic Molecular Weight

604.251976744

Classification

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Delta valerolactone
Delta_valerolactone
Oxane
Furan
Heteroaromatic compound
Methyl ester
Carboxylic acid ester
Lactone
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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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	C 61.58%; H 6.67%; O 31.75%	DFC
Melting Point	Mp 250-255° dec.	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	6-Hydroxysandoricin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0005-1000190000-c6508a3f9ac27320a649	Spectrum
Predicted GC-MS	6-Hydroxysandoricin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01bc-6001179000-e858323a0b723b25965f	Spectrum
Predicted GC-MS	6-Hydroxysandoricin, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	6-Hydroxysandoricin, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	6-Hydroxysandoricin, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	6-Hydroxysandoricin, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	6-Hydroxysandoricin, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	6-Hydroxysandoricin, "6-Hydroxysandoricin,1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0bta-0000291000-87f72b14b31432285cfe	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000b-0001390000-83be7fbf21a04294b60b	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fdk-3000930000-d405467d2f09b07fb0e5	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-11ou-1000092000-7f697eda5cfa153e6c95	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-096u-3000190000-374422525610748d3fca	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zg0-4000490000-b3836ac2293c69530f69	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fk9-3000092000-45485af9be02dd0b2027	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-6000591000-00cefbd4188c5d414658	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052b-9000830000-090f666b77f21c34b5f2	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000598000-f142dc5fac87d0cea471	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-4001294000-8652e3d66cbaae9b0d6e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gbc-9000282000-0aacdff2f0d2f8a15395	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

170506

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

196858

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37556

CRC / DFC (Dictionary of Food Compounds) ID

KRZ03-Q:KRZ04-R

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

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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 6-Hydroxysandoricin (FDB016638)

Structure for FDB016638 (6-Hydroxysandoricin)