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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:03 UTC
Update Date2022-03-07 02:52:58 UTC
HMDB IDHMDB0031426
Secondary Accession Numbers
  • HMDB31426
Metabolite Identification
Common NameSpinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside]
DescriptionSpinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] is found, on average, in the highest concentration within spinaches (Spinacia oleracea). Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] has also been detected, but not quantified in, green vegetables. This could make spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside].
Structure
Data?1563862124
Synonyms
ValueSource
(2R,3R,4S,5S,6S)-2-{[(3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoic acidGenerator
Chemical FormulaC43H48O24
Average Molecular Weight948.8268
Monoisotopic Molecular Weight948.253552464
IUPAC Name(2R,3R,4S,5S,6S)-2-{[(3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
Traditional Name(2R,3R,4S,5S,6S)-2-{[(3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
CAS Registry NumberNot Available
SMILES
COC1=CC(=CC=C1O)C1=C(O[C@@H]2OC(CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)C(=O)C2=C(O)C(OC)=C(O)C=C2O1
InChI Identifier
InChI=1S/C43H48O24/c1-58-22-11-18(6-9-20(22)47)34-36(31(53)27-23(62-34)12-21(48)35(59-2)30(27)52)66-41-38(67-42-39(56)43(57,15-45)16-61-42)33(55)29(51)25(64-41)14-60-40-37(32(54)28(50)24(13-44)63-40)65-26(49)10-5-17-3-7-19(46)8-4-17/h3-12,24-25,28-29,32-33,37-42,44-48,50-52,54-57H,13-16H2,1-2H3/b10-5+/t24-,25?,28+,29+,32-,33-,37+,38+,39-,40+,41-,42-,43+/m0/s1
InChI KeyCRMQLXUPYMVANT-FXDLSBRASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-3-O-glycosides
Alternative Parents
Substituents
  • Oligosaccharide
  • Flavonoid-3-o-glycoside
  • 6-methoxyflavonoid-skeleton
  • 3p-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavone
  • 5-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • Coumaric acid ester
  • Cinnamic acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Cinnamic acid ester
  • Glycosyl compound
  • Chromone
  • O-glycosyl compound
  • Methoxyphenol
  • Benzopyran
  • 1-benzopyran
  • Styrene
  • Methoxybenzene
  • Phenoxy compound
  • Phenol ether
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid ester
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Pyranone
  • Phenol
  • Pyran
  • Benzenoid
  • Fatty acyl
  • Monocyclic benzene moiety
  • Oxane
  • Heteroaromatic compound
  • Vinylogous acid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Tetrahydrofuran
  • Tertiary alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Carbonyl group
  • Organooxygen compound
  • Primary alcohol
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB003504
KNApSAcK IDNot Available
Chemspider ID35013369
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751171
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .