CHEBI:229888 - dormantinol

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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 dormantinol
ChEBI ID CHEBI:229888
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H46O3
Net Charge 0
Average Mass 418.662
Monoisotopic Mass 418.34470
InChI InChI=1S/C27H46O3/c1-17(16-28)5-10-25(30)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-25,28-30H,5,7-16H2,1-4H3/t17-,18-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1
InChIKey YDFJGPFMKWECQA-BXTYSGRPSA-N
SMILES O[C@H]([C@H]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](O)CC4)C)CC2)CC1)C)C)CC[C@@H](CO)C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in feces (BTO:0000440). See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing dormantinol (CHEBI:229888) is a bile acid (CHEBI:3098)
IUPAC Name
(2S,5S,6S)-6-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,5-diol
Manual Xrefs Databases
162249 ChemSpider
LMST01010101 LIPID MAPS
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