CHEBI:169039 - 4-carboxy-5-cholesta-8,24-dien-3-ol

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 4-carboxy-5-cholesta-8,24-dien-3-ol
ChEBI ID CHEBI:169039
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H44O3
Net Charge 0
Average Mass 428.657
Monoisotopic Mass 428.32905
InChI InChI=1S/C28H44O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h7,18,20-21,23-25,29H,6,8-16H2,1-5H3,(H,30,31)/t18-,20-,21?,23+,24+,25+,27-,28-/m1/s1
InChIKey JHIWIFRQJXLNEU-CEDIQTLQSA-N
SMILES O[C@@H]1[C@H]([C@]2([C@@](C3=C(C4[C@@]([C@](CC4)([C@@H](CCC=C(C)C)C)[H])(CC3)C)CC2)(CC1)C)[H])C(O)=O
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 4-carboxy-5-cholesta-8,24-dien-3-ol (CHEBI:169039) is a cholestanoid (CHEBI:50401)
IUPAC Name
(3S,4S,5S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
Manual Xrefs Databases
24850069 ChemSpider
HMDB0062385 HMDB
LMST01010152 LIPID MAPS
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