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CHEBI:199057 - Ascosteroside B

ChEBI IDCHEBI:199057
ChEBI NameAscosteroside B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H56O9
Net Charge0
Average Mass632.835
Monoisotopic Mass632.39243
SMILESC=C1[C@@H](O[C@H]2O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]2O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@]1(C(=O)O)[C@H](O)C[C@H]([C@H](C)CCC=C(C)C)[C@@]1(C)CC3
InChIInChI=1S/C36H56O9/c1-19(2)9-8-10-20(3)25-17-28(38)36(33(41)42)24-12-11-22-21(4)26(14-15-34(22,5)23(24)13-16-35(25,36)6)44-32-30(40)29(39)31(43-7)27(18-37)45-32/h9,20,22,25-32,37-40H,4,8,10-18H2,1-3,5-7H3,(H,41,42)/t20-,22+,25-,26+,27-,28-,29-,30-,31-,32+,34+,35-,36-/m1/s1
InChIKeyMCYFTUBTCPLGQB-YYCFVYRFSA-N
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)
Ascosteroside B (CHEBI:199057) is a steroid saponin (CHEBI:61655)
IUPAC Name 
(3S,5R,10S,13R,14S,15R,17R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-15-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid
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