CHEBI:187281 - Evasterioside A

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ChEBI Name Evasterioside A
ChEBI ID CHEBI:187281
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H55O12S.Na
Net Charge 0
Average Mass 698.840
Monoisotopic Mass 698.33119
InChI InChI=1S/C33H56O12S.Na/c1-17(19(3)15-44-46(40,41)42)6-7-18(2)21-13-23(34)29-32(21,5)11-9-26-31(4)10-8-20(12-22(31)24(35)14-33(26,29)39)45-30-28(38)27(37)25(36)16-43-30;/h6-7,17-30,34-39H,8-16H2,1-5H3,(H,40,41,42);/q;+1/p-1/b7-6+;/t17-,18-,19-,20+,21-,22-,23+,24-,25-,26-,27?,28+,29-,30+,31+,32-,33+;/m1./s1
InChIKey PGOZRLTYATYITR-CWHREEJOSA-M
SMILES S(OC[C@H]([C@@H](\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)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
ChEBI Ontology
Outgoing Evasterioside A (CHEBI:187281) is a ergostanoid (CHEBI:50403)
IUPAC Name
sodium;[(E,2S,3R,6R)-2,3-dimethyl-6-[(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]hept-4-enyl] sulate
Manual Xref Database
LMST05050012 LIPID MAPS
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