CHEBI:187332 - 2alpha,7beta,15beta,18-tetraacetoxy-cholest-5-en-3alpha-ol

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ChEBI Name 2alpha,7beta,15beta,18-tetraacetoxy-cholest-5-en-3alpha-ol
ChEBI ID CHEBI:187332
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C35H54O9
Net Charge 0
Average Mass 618.808
Monoisotopic Mass 618.37678
InChI InChI=1S/C35H54O9/c1-19(2)10-9-11-20(3)27-16-30(43-23(6)38)33-32-26(12-13-35(27,33)18-41-21(4)36)34(8)17-31(44-24(7)39)28(40)14-25(34)15-29(32)42-22(5)37/h15,19-20,26-33,40H,9-14,16-18H2,1-8H3/t20-,26+,27-,28+,29+,30-,31-,32+,33+,34+,35+/m1/s1
InChIKey UMYUPHFXQKVRIH-OVNCJEGASA-N
SMILES O([C@H]1[C@@]2([C@@]([C@](C1)([C@@H](CCCC(C)C)C)[H])(CC[C@]3([C@]2([C@@H](OC(=O)C)C=C4[C@@]3(C[C@@H](OC(=O)C)[C@@H](O)C4)C)[H])[H])COC(=O)C)[H])C(=O)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing 2alpha,7beta,15beta,18-tetraacetoxy-cholest-5-en-3alpha-ol (CHEBI:187332) is a cholestanoid (CHEBI:50401)
IUPAC Name
[(2R,3S,7R,8R,9S,10R,13S,14S,15R,17R)-2,7,15-triacetyloxy-3-hydroxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
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