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CHEBI:187254 - 22:3-Glc-Campesterol

ChEBI IDCHEBI:187254
ChEBI Name22:3-Glc-Campesterol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC56H94O7
Net Charge0
Average Mass879.361
Monoisotopic Mass878.69996
SMILES[H][C@@]12CC=C3C[C@@H](O[C@@H]4OC(COC(=O)CCCCCCCCCCC/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)CC[C@@H](C)C(C)C
InChIInChI=1S/C56H94O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-50(57)61-39-49-51(58)52(59)53(60)54(63-49)62-44-34-36-55(6)43(38-44)30-31-45-47-33-32-46(56(47,7)37-35-48(45)55)42(5)29-28-41(4)40(2)3/h9-10,12-13,15-16,30,40-42,44-49,51-54,58-60H,8,11,14,17-29,31-39H2,1-7H3/b10-9-,13-12-,16-15-/t41-,42-,44+,45+,46-,47+,48+,49?,51-,52?,53?,54-,55+,56-/m1/s1
InChIKeySEGFCTPYGUWVIP-NVEBWHPASA-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)
22:3-Glc-Campesterol (CHEBI:187254) is a steroid saponin (CHEBI:61655)
IUPAC Name 
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-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 (13Z,16Z,19Z)-docosa-13,16,19-trienoate
Manual XrefsDatabases
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