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CHEBI:186076 - Echinasteroside C 15-O-sulfate

ChEBI IDCHEBI:186076
ChEBI NameEchinasteroside C 15-O-sulfate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H55O13S.Na
Net Charge0
Average Mass714.847
Monoisotopic Mass714.32611
SMILES[H][C@]1([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@]2([H])[C@]1(C)CC[C@@]1([H])[C@@]2(O)C[C@@H](O)C2=C[C@@H](O[C@@H]3OC[C@@H](O)C(O)[C@@H]3OC)CC[C@@]21C.[Na+]
InChIInChI=1S/C33H56O13S.Na/c1-17(15-34)7-6-8-18(2)24-26(38)27(46-47(40,41)42)29-32(24,4)12-10-23-31(3)11-9-19(13-20(31)21(35)14-33(23,29)39)45-30-28(43-5)25(37)22(36)16-44-30;/h13,17-19,21-30,34-39H,6-12,14-16H2,1-5H3,(H,40,41,42);/q;+1/p-1/t17-,18+,19-,21+,22+,23+,24-,25?,26+,27-,28-,29+,30-,31-,32+,33-;/m0./s1
InChIKeyPDSGBETZPDLWLA-OAXXHQMASA-M
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Echinasteroside C 15-O-sulfate (CHEBI:186076) is a steroid saponin (CHEBI:61655)
IUPAC Name 
sodium;[(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-6,8,16-trihydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl] sulate
Manual XrefsDatabases
LMST05050018LIPID MAPS