CHEBI:196999 - 1-Hydroxyprevitamin D3 diacetate

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 1-Hydroxyprevitamin D3 diacetate
ChEBI ID CHEBI:196999
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H48O4
Net Charge 0
Average Mass 484.721
Monoisotopic Mass 484.35526
InChI InChI=1S/C31H48O4/c1-20(2)10-8-11-21(3)28-15-16-29-25(12-9-17-31(28,29)7)13-14-26-18-27(34-23(5)32)19-30(22(26)4)35-24(6)33/h12-14,20-21,27-30H,8-11,15-19H2,1-7H3/b14-13-/t21-,27-,28-,29+,30+,31-/m1/s1
InChIKey YLYNCPGDKZTDMI-OSGXNWEKSA-N
SMILES O([C@@H]1CC(/C=C\C=2[C@]3([C@@]([C@](CC3)([C@@H](CCCC(C)C)C)[H])(CCC2)C)[H])=C([C@@H](OC(=O)C)C1)C)C(=O)C
Metabolite of Species Details
Cannabis sativa (NCBI:txid3483) Found in inflorescence (BTO:0000628). of strain Cannabis sativa var. DMG265 See: MetaboLights Study
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 1-Hydroxyprevitamin D3 diacetate (CHEBI:196999) is a vitamin D (CHEBI:27300)
IUPAC Name
[(1R,5S)-3-[(Z)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-acetyloxy-4-methylcyclohex-3-en-1-yl] acetate
Manual Xrefs Databases
24823378 ChemSpider
LMST03020659 LIPID MAPS
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