Salvianolic acid D (CHEM041644)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:36:12 UTC
Update Date2016-11-09 01:22:31 UTC
Accession NumberCHEM041644
Identification
Common NameSalvianolic acid D
ClassSmall Molecule
DescriptionSalvianolic acid D is a polyphenol metabolite detected in biological fluids (PMID: 20428313).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Salvianolate DGenerator
4,5,17-Trihydroxy-11-oxo-2-oxatetracyclo[8.7.1.0³,⁸.0¹⁴,¹⁸]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene-12-carboxylateHMDB
Chemical FormulaC18H12O7
Average Molecular Mass340.284 g/mol
Monoisotopic Mass340.058 g/mol
CAS Registry NumberNot Available
IUPAC Name4,5,17-trihydroxy-11-oxo-2-oxatetracyclo[8.7.1.0³,⁸.0¹⁴,¹⁸]octadeca-1(17),3,5,7,9,14(18),15-heptaene-12-carboxylic acid
Traditional Name4,5,17-trihydroxy-11-oxo-2-oxatetracyclo[8.7.1.0³,⁸.0¹⁴,¹⁸]octadeca-1(17),3,5,7,9,14(18),15-heptaene-12-carboxylic acid
SMILESOC(=O)C1CC2=C3C(OC4=C(O)C(O)=CC=C4C=C3C1=O)=C(O)C=C2
InChI IdentifierInChI=1S/C18H12O7/c19-11-3-2-8-6-9-13-7(5-10(14(9)21)18(23)24)1-4-12(20)17(13)25-16(8)15(11)22/h1-4,6,10,19-20,22H,5H2,(H,23,24)
InChI KeyAMPDZVASNOBSQZ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dibenzoxepines. Dibenzoxepines are compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzoxepines
Sub ClassDibenzoxepines
Direct ParentDibenzoxepines
Alternative Parents
Substituents
  • Dibenzoxepine
  • 2-naphthalenecarboxylic acid
  • 2-naphthalenecarboxylic acid or derivatives
  • Diaryl ether
  • Tetralin
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • 1,3-dicarbonyl compound
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Polyol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP2.38ALOGPS
logP2.79ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)3.09ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area124.29 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity86.75 m³·mol⁻¹ChemAxon
Polarizability32.81 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0w29-0094000000-ea432be60f781b90cfc1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-03di-7000289000-ad646290fbb03ec75948Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-0019000000-d832965f91d30e827711Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0595-0095000000-70392615c6b7895f8156Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gei-2691000000-fad74d4f46be6dec28caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000j-0059000000-e8b33ec7b3419585f222Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0092000000-cbd2c4e2021da120f0b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05g0-1970000000-d0c42edf8cc0addd540bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006y-0039000000-be1c80072b2668419727Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0095000000-c12678dcb672bb981c18Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0i00-0093000000-cd7762eeb42096d64b22Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0019000000-177e9e2e0fc557fa7346Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000b-0092000000-d73f06b454362b19177cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02vr-0091000000-756538db3ed04c98e379Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0041773
FooDB IDFDB029945
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID9704983
ChEBI ID191549
PubChem Compound ID11530200
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot 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.
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]