ChemFOnt: Showing chemical card for Salvianolic acid G (CFc000022635)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:15:02 UTC

Chemfont ID

CFc000022635

Molecule Identification

Common Name

Salvianolic acid G

Definition

Salvianolic acid G is a polyphenol metabolite detected in biological fluids (PMID: 20428313 ).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Salvianolate g	Generator
2-({3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl}oxy)-3-(3,4-dihydroxyphenyl)propanoate	HMDB

Chemical Formula

C₂₀H₁₈O₁₀

Average Molecular Weight

418.3509

Monoisotopic Molecular Weight

418.089996796

IUPAC Name

2-{[(2E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid

Traditional Name

2-{[(2E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid

CAS Registry Number

None

SMILES

OC(=O)CC1=C(O)C(O)=CC=C1\C=C\C(=O)OC(CC1=CC=C(O)C(O)=C1)C(O)=O

InChI Identifier

InChI=1S/C20H18O10/c21-13-4-1-10(7-15(13)23)8-16(20(28)29)30-18(26)6-3-11-2-5-14(22)19(27)12(11)9-17(24)25/h1-7,16,21-23,27H,8-9H2,(H,24,25)(H,28,29)/b6-3+

InChI Key

KFCMFABBVSIHTB-ZZXKWVIFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
3-phenylpropanoic-acid
2(hydroxyphenyl)acetic acid
Tricarboxylic acid or derivatives
Catechol
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041774)
Cell membrane (HMDB: HMDB0041774)

Source

Exogenous

Exogenous (HMDB: HMDB0041774)

Food

Food (HMDB: HMDB0041774)

Endogenous

Plant

Plant (HMDB: HMDB0041774)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041774)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.038 g/L	ALOGPS
logP	2.55	ALOGPS
logP	2.64	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	181.82 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	102.26 m³·mol⁻¹	ChemAxon
Polarizability	39.12 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0041774

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029946

KNApSAcK ID

C00037777

Chemspider ID

9857888

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11683160

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Salvianolic acid G (CFc000022635)

MOL for CFc000022635 (Salvianolic acid G)

3D MOL for CFc000022635 (Salvianolic acid G)

3D SDF for CFc000022635 (Salvianolic acid G)

3D-SDF for CFc000022635 (Salvianolic acid G)

PDB for CFc000022635 (Salvianolic acid G)

3D PDB for CFc000022635 (Salvianolic acid G)

SMILES for CFc000022635 (Salvianolic acid G)

INCHI for CFc000022635 (Salvianolic acid G)

Structure for CFc000022635 (Salvianolic acid G)

3D Structure for CFc000022635 (Salvianolic acid G)