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CHEBI:189923 - Momordicasaponin I

ChEBI IDCHEBI:189923
ChEBI NameMomordicasaponin I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC76H120O40
Net Charge0
Average Mass1673.756
Monoisotopic Mass1672.73559
SMILESCC1OC(OC2C(O)C(C(=O)O)OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)OC6OC(C)C(O)C(O)C6OC6OC(C)C(OC7OCC(O)C(O)C7O)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7O)C6O)CCC45C)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C76H120O40/c1-26-38(82)44(88)49(93)64(103-26)111-56-51(95)58(61(98)99)113-69(60(56)115-65-50(94)45(89)42(86)33(21-77)106-65)108-37-13-14-72(6)35(73(37,7)25-79)12-15-75(9)36(72)11-10-29-30-20-71(4,5)16-18-76(30,19-17-74(29,75)8)70(100)116-68-59(46(90)39(83)27(2)104-68)114-66-53(97)57(54(28(3)105-66)109-62-47(91)40(84)31(80)23-101-62)112-67-52(96)55(43(87)34(22-78)107-67)110-63-48(92)41(85)32(81)24-102-63/h10,25-28,30-60,62-69,77-78,80-97H,11-24H2,1-9H3,(H,98,99)
InChIKeyITTILXNWLDHOGR-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
marine plankton environmental sample (ncbitaxon:632957) endometabolome MetaboLights (MTBLS3038)
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)
Momordicasaponin I (CHEBI:189923) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name 
6-[[8a-[3-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-4-ormyl-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-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0036265HMDB