Record Information
Version1.0
Creation date2010-04-08 22:09:44 UTC
Update date2019-11-26 03:05:07 UTC
Primary IDFDB011603
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSafflor Yellow B
DescriptionSafflor Yellow B belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review a significant number of articles have been published on Safflor Yellow B.
CAS Number91574-92-4
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.84 g/LALOGPS
logP-0.55ALOGPS
logP-9.5ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)-5.8ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count27ChemAxon
Hydrogen Donor Count21ChemAxon
Polar Surface Area511.57 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity252.74 m³·mol⁻¹ChemAxon
Polarizability101.56 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC48H54O27
IUPAC name3,4,5-trihydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-(2,3,4,5,6-pentahydroxy-1-{2,3,4-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}hexyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one
InChI IdentifierInChI=1S/C48H54O27/c49-13-22(56)30(57)36(63)35(62)27(28-33(60)25(20(54)11-5-16-1-7-18(52)8-2-16)41(68)47(72,43(28)70)45-39(66)37(64)31(58)23(14-50)74-45)29-34(61)26(21(55)12-6-17-3-9-19(53)10-4-17)42(69)48(73,44(29)71)46-40(67)38(65)32(59)24(15-51)75-46/h1-12,22-24,27,30-32,35-40,45-46,49-53,56-59,62-73H,13-15H2/b11-5-,12-6+
InChI KeyWBKUQZJRZIYAJL-JTAXDKCCSA-N
Isomeric SMILESOCC(O)C(O)C(O)C(O)C(C1=C(O)C(O)(C2OC(CO)C(O)C(O)C2O)C(O)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C1=O)C1=C(O)C(O)(C2OC(CO)C(O)C(O)C2O)C(O)=C(C(=O)\C=C/C2=CC=C(O)C=C2)C1=O
Average Molecular Weight1062.9262
Monoisotopic Molecular Weight1062.285246522
Classification
Description Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTerpene glycosides
Alternative Parents
Substituents
  • Terpene glycoside
  • Hydroxycinnamic acid or derivatives
  • C-glycosyl compound
  • Glycosyl compound
  • Aromatic monoterpenoid
  • Monocyclic monoterpenoid
  • Monoterpenoid
  • Fatty alcohol
  • Styrene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Fatty acyl
  • Monosaccharide
  • Oxane
  • Benzenoid
  • Alpha,beta-unsaturated ketone
  • Tertiary alcohol
  • Vinylogous acid
  • Acryloyl-group
  • Enone
  • Cyclic ketone
  • Ketone
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Dialkyl ether
  • Ether
  • Enol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Primary alcohol
  • Alcohol
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000113-b665a73b633a926032ca2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ot-9200000005-e93e69a8964e8c57c7612016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ta-9000123637-dfee6d2ec25b210a9bbb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052v-9100000172-0632ae50ae01fe3f0ef02016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-9400000013-cd264e021ebedb5d3bf52016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ox-9500010001-c4b27c0cb2abd3bfe4fa2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01r2-9100000002-b61147e3f6271546bf262021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01pk-9400000164-03bece32b9ae934405582021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dm-7000100914-109e042c5937100509472021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01q9-5000000194-631f9deb4a265d79a4b12021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00pl-9400000086-ba3594a48fce4effccb72021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0arc-4251660594-ae081bcb74148259ebb82021-09-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33541
CRC / DFC (Dictionary of Food Compounds) IDGRN66-L:GRN66-L
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00006340
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.