CHEBI:188122 - Evasterioside B

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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 B
ChEBI ID CHEBI:188122
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H53O12S.Na
Net Charge 0
Average Mass 684.810
Monoisotopic Mass 684.31554
InChI InChI=1S/C32H54O12S.Na/c1-16(2)24(43-29-27(37)26(36)23(35)15-42-29)7-6-17(3)19-13-21(33)28-31(19,5)11-9-25-30(4)10-8-18(44-45(39,40)41)12-20(30)22(34)14-32(25,28)38;/h6-7,16-29,33-38H,8-15H2,1-5H3,(H,39,40,41);/q;+1/p-1/b7-6+;/t17-,18+,19-,20-,21+,22-,23-,24?,25-,26?,27+,28-,29+,30+,31-,32+;/m1./s1
InChIKey MBFUPVKKRMTACS-QHOLDLTMSA-M
SMILES S(O[C@@H]1C[C@]2([C@@]([C@@]3([C@](O)([C@]4([C@@]([C@](C[C@@H]4O)([C@H](C)/C=C/C(O[C@@H]5OC[C@@H](O)C(O)[C@@H]5O)C(C)C)[H])(CC3)C)[H])C[C@H]2O)[H])(CC1)C)[H])([O-])(=O)=O.[Na+]
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). 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 B (CHEBI:188122) is a steroid saponin (CHEBI:61655)
IUPAC Name
sodium;[(3S,5S,6R,8S,9R,10S,13R,14S,15S,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(E,2R)-6-methyl-5-[(2S,3S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulate
Manual Xref Database
LMST05050013 LIPID MAPS
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