CHEBI:186310 - Evasterioside C

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Evasterioside C
ChEBI ID CHEBI:186310
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H51O12S.Na
Net Charge 0
Average Mass 670.790
Monoisotopic Mass 670.29989
InChI InChI=1S/C31H52O12S.Na/c1-16(14-42-44(38,39)40)5-6-17(2)19-12-21(32)27-30(19,4)10-8-24-29(3)9-7-18(11-20(29)22(33)13-31(24,27)37)43-28-26(36)25(35)23(34)15-41-28;/h5-6,16-28,32-37H,7-15H2,1-4H3,(H,38,39,40);/q;+1/p-1/b6-5+;/t16?,17-,18+,19-,20-,21+,22-,23-,24-,25?,26+,27-,28+,29+,30-,31+;/m1./s1
InChIKey DDCCTGGDKINQNE-MVVXOEFRSA-M
SMILES S(OCC(\C=C\[C@H]([C@@]1([C@@]2([C@]([C@@]3(O)[C@@]([C@@]4([C@@]([C@H](O)C3)(C[C@@H](O[C@@H]5OC[C@@H](O)C(O)[C@@H]5O)CC4)[H])C)(CC2)[H])([C@@H](O)C1)[H])C)[H])C)C)([O-])(=O)=O.[Na+]
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 Evasterioside C (CHEBI:186310) is a steroid saponin (CHEBI:61655)
IUPAC Name
sodium;[(E,5R)-2-methyl-5-[(3S,5S,6R,8S,9R,10S,13R,14S,15S,17R)-6,8,15-trihydroxy-10,13-dimethyl-3-[(2S,3S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hex-3-enyl] sulate
Manual Xref Database
LMST05050008 LIPID MAPS
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