CHEBI:186076 - Echinasteroside C 15-O-sulfate

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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 Echinasteroside C 15-O-sulfate
ChEBI ID CHEBI:186076
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C33H55O13S.Na
Net Charge 0
Average Mass 714.840
Monoisotopic Mass 714.32611
InChI InChI=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
InChIKey PDSGBETZPDLWLA-OAXXHQMASA-M
SMILES S(O[C@@H]1[C@@]2([C@@]([C@]([C@H]1O)([C@@H](CCC[C@@H](CO)C)C)[H])(CC[C@]3([C@@]2(O)C[C@@H](O)C=4[C@@]3(CC[C@H](O[C@@H]5OC[C@@H](O)C(O)[C@@H]5OC)C4)C)[H])C)[H])([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 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 Xref Database
LMST05050018 LIPID MAPS
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