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CHEBI:185783 - (7E,22E)-(3S,6R)-6-hydroperoxy-9,10-seco-4,7,10(19),22-ergostatetraen-3-ol

ChEBI IDCHEBI:185783
ChEBI Name(7E,22E)-(3S,6R)-6-hydroperoxy-9,10-seco-4,7,10(19),22-ergostatetraen-3-ol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H44O3
Net Charge0
Average Mass428.657
Monoisotopic Mass428.32905
SMILES[H][C@@]12CC[C@]([H])([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CCC/C2=C\[C@@H](OO)C1=C[C@@H](O)CCC1=C
InChIInChI=1S/C28H44O3/c1-18(2)19(3)9-10-21(5)25-13-14-26-22(8-7-15-28(25,26)6)16-27(31-30)24-17-23(29)12-11-20(24)4/h9-10,16-19,21,23,25-27,29-30H,4,7-8,11-15H2,1-3,5-6H3/b10-9+,22-16+/t19-,21+,23-,25+,26-,27+,28+/m0/s1
InChIKeyFIEIGNNJOJBZPX-BGDBOJASSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
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)
(7E,22E)-(3S,6R)-6-hydroperoxy-9,10-seco-4,7,10(19),22-ergostatetraen-3-ol (CHEBI:185783) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1S)-3-[(1R,2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-hydroperoxyethyl]-4-methylidenecyclohex-2-en-1-ol
Manual XrefsDatabases
7826181ChemSpider
LMST03010038LIPID MAPS