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CHEBI:168312 - (22E,24E)-1alpha,25-dihydroxy-26,27-diethyl-22,23,24,24a-tetradehydro-24a-homovitamin D3 / (22E,24E)-1alpha,25-dihydroxy-26,27-diethyl-22,23,24,24a-tetradehydro-24a-homocholecalciferol

ChEBI IDCHEBI:168312
ChEBI Name(22E,24E)-1alpha,25-dihydroxy-26,27-diethyl-22,23,24,24a-tetradehydro-24a-homovitamin D3 / (22E,24E)-1alpha,25-dihydroxy-26,27-diethyl-22,23,24,24a-tetradehydro-24a-homocholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H50O3
Net Charge0
Average Mass482.749
Monoisotopic Mass482.37600
SMILES[H][C@@]12CC[C@]([H])([C@H](C)/C=C/C=C/C(O)(CCC)CCC)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
InChIInChI=1S/C32H50O3/c1-6-17-32(35,18-7-2)20-9-8-11-23(3)28-15-16-29-25(12-10-19-31(28,29)5)13-14-26-21-27(33)22-30(34)24(26)4/h8-9,11,13-14,20,23,27-30,33-35H,4,6-7,10,12,15-19,21-22H2,1-3,5H3/b11-8+,20-9+,25-13+,26-14-/t23-,27-,28-,29+,30+,31-/m1/s1
InChIKeySIRRNXQFRZYJRQ-ZYFLEQGCSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
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)
(22E,24E)-1alpha,25-dihydroxy-26,27-diethyl-22,23,24,24a-tetradehydro-24a-homovitamin D3 / (22E,24E)-1alpha,25-dihydroxy-26,27-diethyl-22,23,24,24a-tetradehydro-24a-homocholecalciferol (CHEBI:168312) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3E,5E)-7-hydroxy-7-propyldeca-3,5-dien-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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