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CHEBI:186664 - 20:3-Glc-cholesterol

ChEBI IDCHEBI:186664
ChEBI Name20:3-Glc-cholesterol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H88O7
Net Charge0
Average Mass837.280
Monoisotopic Mass836.65301
SMILES[H][C@@]12CC=C3C[C@@H](O[C@@H]4OC(COC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC)[C@@H](O)C(O)C4O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCCC(C)C
InChIInChI=1S/C53H88O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-47(54)58-37-46-48(55)49(56)50(57)51(60-46)59-41-32-34-52(5)40(36-41)28-29-42-44-31-30-43(39(4)26-24-25-38(2)3)53(44,6)35-33-45(42)52/h8-9,11-12,14-15,28,38-39,41-46,48-51,55-57H,7,10,13,16-27,29-37H2,1-6H3/b9-8-,12-11-,15-14-/t39-,41+,42+,43-,44+,45+,46?,48-,49?,50?,51-,52+,53-/m1/s1
InChIKeyLXSBBLIERRVBAO-NGYSZJFFSA-N
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)
20:3-Glc-cholesterol (CHEBI:186664) is a steroid saponin (CHEBI:61655)
IUPAC Name 
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (11Z,14Z,17Z)-icosa-11,14,17-trienoate
Manual XrefsDatabases
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