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CHEBI:187281 - Evasterioside A

ChEBI IDCHEBI:187281
ChEBI NameEvasterioside A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H55O12S.Na
Net Charge0
Average Mass698.848
Monoisotopic Mass698.33119
SMILES[H][C@]12CC[C@@]3(C)[C@@]([H])([C@@H](O)C[C@]3([H])[C@H](C)/C=C/[C@@H](C)[C@H](C)COS(=O)(=O)[O-])[C@]1(O)C[C@@H](O)[C@@]1([H])C[C@@H](O[C@@H]3OC[C@@H](O)C(O)[C@@H]3O)CC[C@]21C.[Na+]
InChIInChI=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
InChIKeyPGOZRLTYATYITR-CWHREEJOSA-M
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
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 XrefsDatabases
LMST05050012LIPID MAPS