CHEBI:187621 - 3-O-(Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol

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ChEBI Name 3-O-(Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol
ChEBI ID CHEBI:187621
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C34H56O9
Net Charge 0
Average Mass 608.813
Monoisotopic Mass 608.39243
InChI InChI=1S/C34H56O9/c1-6-22-25(43-33(4)12-9-18(2)17-40-33)14-24-21-8-7-19-13-20(41-31-30(39)29(38)28(37)26(16-35)42-31)10-11-32(19,3)23(21)15-27(36)34(22,24)5/h18-26,28-31,35,37-39H,6-17H2,1-5H3/t18-,19+,20+,21-,22+,23+,24+,25+,26?,28+,29+,30?,31-,32+,33+,34-/m1/s1
InChIKey WLKLMRNAKWFHRC-BKAIPPKLSA-N
SMILES O([C@@H]1[C@@H]([C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(C[C@@H](O[C@@H]5OC([C@H](O)[C@H](O)C5O)CO)CC4)[H])C)(CC2=O)[H])[H])(C1)[H])C)CC)[C@@]6(OC[C@@H](CC6)C)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via saponin )
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ChEBI Ontology
Outgoing 3-O-(Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol (CHEBI:187621) is a steroid saponin (CHEBI:61655)
IUPAC Name
(3S,5S,8R,9S,10S,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-10,13-dimethyl-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-one
Manual Xref Database
LMST01080077 LIPID MAPS
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