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CHEBI:197010 - Spinasaponin B

ChEBI IDCHEBI:197010
ChEBI NameSpinasaponin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H66O15
Net Charge0
Average Mass810.975
Monoisotopic Mass810.44017
SMILESCC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(CO)C5CCC43C)C2C1
InChIInChI=1S/C42H66O15/c1-37(2)13-15-42(36(52)53)16-14-40(5)20(21(42)17-37)7-8-24-38(3)11-10-25(39(4,19-44)23(38)9-12-41(24,40)6)55-35-30(49)31(29(48)32(57-35)33(50)51)56-34-28(47)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53)
InChIKeyJDGKHHCYVKBIIT-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Cannabis sativa (ncbitaxon:3483) inflorescence (BTO:0000628) MetaboLights (MTBLS6032) Strain: Cannabis sativa var. DMG265
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Spinasaponin B (CHEBI:197010) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name 
6-[[8a-carboxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0034540HMDB