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CHEBI:169758 - 5-Cholestene-3beta,7alpha,12alpha,25,26-pentol

ChEBI IDCHEBI:169758
ChEBI Name5-Cholestene-3beta,7alpha,12alpha,25,26-pentol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H46O5
Net Charge0
Average Mass450.660
Monoisotopic Mass450.33452
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)(O)CO)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C=C2C[C@@H](O)CC[C@@]21C
InChIInChI=1S/C27H46O5/c1-16(6-5-10-25(2,32)15-28)19-7-8-20-24-21(14-23(31)27(19,20)4)26(3)11-9-18(29)12-17(26)13-22(24)30/h13,16,18-24,28-32H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21+,22-,23+,24+,25?,26+,27-/m1/s1
InChIKeyLAAPHFOFJAOLPG-LZNJQSEKSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
5-Cholestene-3beta,7alpha,12alpha,25,26-pentol (CHEBI:169758) is a steroid (CHEBI:35341)
IUPAC Name 
(3S,7S,8R,9S,10R,12S,13R,14S,17R)-17-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
Manual XrefsDatabases
LMST04030084LIPID MAPS
4447337ChemSpider