CHEBI:156183 - 16alpha,27-dihydroxycholesterol

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 16alpha,27-dihydroxycholesterol
ChEBI ID CHEBI:156183
Stars This entity has been manually annotated by a third party.
Submitter Mark Williams
Supplier Information
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Formula C27H46O3
Net Charge 0
Average Mass 418.662
Monoisotopic Mass 418.34470
InChI InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)25-24(30)15-23-21-9-8-19-14-20(29)10-12-26(19,3)22(21)11-13-27(23,25)4/h8,17-18,20-25,28-30H,5-7,9-16H2,1-4H3/t17-,18-,20+,21-,22+,23+,24-,25+,26+,27+/m1/s1
InChIKey NUHIVWGZNPMOCV-MTFAWMJCSA-N
SMILES O[C@H]1[C@@]([C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O)CC4)C)(CC2)[H])[H])(C1)[H])C)([C@@H](CCC[C@H](CO)C)C)[H]
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 16alpha,27-dihydroxycholesterol (CHEBI:156183) is a bile acid (CHEBI:3098)
IUPAC Name
(3S,8S,9S,10R,13S,14S,16R,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
Manual Xref Database
LMST04030179 LIPID MAPS
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