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CHEBI:187298 - 16:0-Glc-Stigmasterol

ChEBI IDCHEBI:187298
ChEBI Name16:0-Glc-Stigmasterol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H88O7
Net Charge0
Average Mass813.258
Monoisotopic Mass812.65301
SMILES[H][C@@]12CC=C3C[C@@H](O[C@@H]4OC(COC(=O)CCCCCCCCCCCCCCC)[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/C51H88O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h23-25,35-37,39-44,46-49,53-55H,8-22,26-34H2,1-7H3/b24-23+/t36-,37-,39+,40+,41-,42+,43+,44?,46-,47?,48?,49-,50+,51-/m1/s1
InChIKeySQDYRCMAEQXKCQ-HVXJBWAFSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
16:0-Glc-Stigmasterol (CHEBI:187298) has parent hydride stigmastane (CHEBI:26773)
16:0-Glc-Stigmasterol (CHEBI:187298) 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 hexadecanoate
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