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CHEBI:185833 - 18:3-Glc-Stigmasterol

ChEBI IDCHEBI:185833
ChEBI Name18:3-Glc-Stigmasterol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H86O7
Net Charge0
Average Mass835.264
Monoisotopic Mass834.63736
SMILES[H][C@@]12CC=C3C[C@@H](O[C@@H]4OC(COC(=O)CCCCCCC/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)/C=C/[C@@H](CC)C(C)C
InChIInChI=1S/C53H86O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h10-11,13-14,16-17,25-27,37-39,41-46,48-51,55-57H,8-9,12,15,18-24,28-36H2,1-7H3/b11-10-,14-13-,17-16-,26-25+/t38-,39-,41+,42+,43-,44+,45+,46?,48-,49?,50?,51-,52+,53-/m1/s1
InChIKeyDDXQYFMGXLOHIZ-WNVRGNOXSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
18:3-Glc-Stigmasterol (CHEBI:185833) has parent hydride stigmastane (CHEBI:26773)
18:3-Glc-Stigmasterol (CHEBI:185833) is a steroid (CHEBI:35341)
IUPAC Name 
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-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 (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
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