CHEBI:181350 - 3alpha,7alpha,12alpha,26,27-Pentahydroxy-5beta-cholestane 26-sulfate

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ChEBI Name 3alpha,7alpha,12alpha,26,27-Pentahydroxy-5beta-cholestane 26-sulfate
ChEBI ID CHEBI:181350
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H48O8S
Net Charge 0
Average Mass 532.730
Monoisotopic Mass 532.30699
InChI InChI=1S/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34)/t16?,17?,18?,19-,20?,21?,22?,23?,24+,25?,26?,27?/m1/s1
InChIKey KAOLEMQCYWHOJQ-VIBXQTDUSA-N
SMILES S(OCC(CCCC(C1C2(C(C3C(C4(C(CC3O)C[C@H](O)CC4)C)C[C@@H]2O)CC1)C)C)CO)(O)(=O)=O
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 3alpha,7alpha,12alpha,26,27-Pentahydroxy-5beta-cholestane 26-sulfate (CHEBI:181350) is a bile acid (CHEBI:3098)
IUPAC Name
[2-(hydroxymethyl)-6-[(3R,7R,12S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulate
Manual Xrefs Databases
389567 ChemSpider
C05468 KEGG COMPOUND
LMST05020004 LIPID MAPS
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