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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:42:01 UTC
Update Date2019-07-23 06:35:01 UTC
HMDB IDHMDB0041774
Secondary Accession Numbers
  • HMDB41774
Metabolite Identification
Common NameSalvianolic acid G
DescriptionSalvianolic acid G, also known as salvianolate g, 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. Salvianolic acid G is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563863701
Synonyms
ValueSource
Salvianolate gGenerator
2-({3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl}oxy)-3-(3,4-dihydroxyphenyl)propanoateGenerator
Chemical FormulaC20H18O10
Average Molecular Weight418.3509
Monoisotopic Molecular Weight418.089996796
IUPAC Name2-{[(2E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid
Traditional Name2-{[(2E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid
CAS Registry NumberNot Available
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 KeyKFCMFABBVSIHTB-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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentCoumaric 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 FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.038 g/LALOGPS
logP2.55ALOGPS
logP2.64ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)3ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area181.82 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity102.26 m³·mol⁻¹ChemAxon
Polarizability39.12 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-0911000000-b10d221ddcca9a449681Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-016u-6291023000-ac576429135554fb6c3cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-0923700000-a722eed7d6fb84797f3cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00gr-0913000000-2d9f1521bc2c0b8d5f8bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00g0-0900000000-eb742d1483b728a7637eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016s-0957500000-698656ccba096f6663bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00n4-0943000000-313fc96899e1290ad22eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-016u-1950000000-730e1237fe877938ffa9Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029946
KNApSAcK IDNot Available
Chemspider ID9857888
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11683160
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]
  2. (). Jiang SJ, Zhu B, Zhou DD, Wang GL, Wang YX, Lin RC. Simultaneous determination of five major active depsides in the freeze-dried Dan-Shen injection by LC. Journal of Medicinal Plants Research 2011;5(10):1850-1858. [Structure]. .