CHEBI:178544 - 1alpha,25-dihydroxy-26,27-dimethyl-22-oxavitamin D3 / 1alpha,25-dihydroxy-26,27-dimethyl-22-oxacholecalciferol

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ChEBI Name 1alpha,25-dihydroxy-26,27-dimethyl-22-oxavitamin D3 / 1alpha,25-dihydroxy-26,27-dimethyl-22-oxacholecalciferol
ChEBI ID CHEBI:178544
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H46O4
Net Charge 0
Average Mass 446.672
Monoisotopic Mass 446.33961
InChI InChI=1S/C28H46O4/c1-6-28(31,7-2)15-16-32-20(4)24-12-13-25-21(9-8-14-27(24,25)5)10-11-22-17-23(29)18-26(30)19(22)3/h10-11,20,23-26,29-31H,3,6-9,12-18H2,1-2,4-5H3/b21-10+,22-11-/t20-,23+,24+,25-,26-,27+/m0/s1
InChIKey MJTTZPJXKAGWID-BANFDOQOSA-N
SMILES O([C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C)CCC(O)(CC)CC
Roles Classification
Biological Role(s): 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.
(via vitamin D )
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ChEBI Ontology
Outgoing 1alpha,25-dihydroxy-26,27-dimethyl-22-oxavitamin D3 / 1alpha,25-dihydroxy-26,27-dimethyl-22-oxacholecalciferol (CHEBI:178544) is a vitamin D (CHEBI:27300)
IUPAC Name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
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7826435 ChemSpider
LMST03020383 LIPID MAPS
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