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CHEBI:231170 - (1R,3S,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R)-3-ethoxy-7-ethyl-7-hydroxynon-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

ChEBI IDCHEBI:231170
ChEBI Name(1R,3S,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R)-3-ethoxy-7-ethyl-7-hydroxynon-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H50O4
Net Charge0
Average Mass498.748
Monoisotopic Mass498.37091
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)C(C#CCC(O)(CC)CC)OCC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C32H50O4/c1-7-32(35,8-2)19-11-13-30(36-9-3)23(5)27-16-17-28-24(12-10-18-31(27,28)6)14-15-25-20-26(33)21-29(34)22(25)4/h14-15,23,26-30,33-35H,4,7-10,12,16-21H2,1-3,5-6H3/b24-14+,25-15-/t23-,26-,27-,28+,29+,30?,31-/m1/s1
InChIKeyWDIVIMUPISTHIC-BZQMTDSRSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
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)
(1R,3S,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R)-3-ethoxy-7-ethyl-7-hydroxynon-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CHEBI:231170) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-3-ethoxy-7-ethyl-7-hydroxynon-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
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