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CHEBI:178537 - KH 1049

ChEBI IDCHEBI:178537
ChEBI NameKH 1049
Stars
Last Modified9 August 2024
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H46O4
Net Charge0
Average Mass446.672
Monoisotopic Mass446.33961
SMILES[H][C@@]12CC[C@]([H])([C@@H](C)OCCCCC(C)(C)O)[C@@]1(C)CCC/C2=C\C=C1/C[C@@H](O)C[C@H](O)C1=C
InChIInChI=1S/C28H46O4/c1-19-22(17-23(29)18-26(19)30)11-10-21-9-8-15-28(5)24(12-13-25(21)28)20(2)32-16-7-6-14-27(3,4)31/h10-11,20,23-26,29-31H,1,6-9,12-18H2,2-5H3/b21-10+,22-11+/t20-,23-,24-,25+,26+,28-/m1/s1
InChIKeyMEJNJVYTSDEKIO-HZUHCLFRSA-N
Roles Classification
Biological Role:
fat-soluble vitamin (role)  Any vitamin that dissolves in fats and are stored in body tissues. Unlike the water-soluble vitamins, they are stored in the body for long periods of time and generally pose a greater risk for toxicity when consumed in excess.
ChEBI Ontology
Outgoing Relation(s)
KH 1049 (CHEBI:178537) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1S,3R,5E,7E,20R)-20-[(5-hydroxy-5-methylhexyl)oxy]-9,10-secopregna-5,7,10-triene-1,3-diol
Synonyms  Source
KH1049ChEBI
KH-1049ChEBI
(5E,7E)-(1S,3R,20R)-22-oxa-24a,24b-dihomo-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triolLIPID MAPS
Manual XrefsDatabases
LMST03060004LIPID MAPS
Citations