CHEBI:185504 - 16-Glutaryloxy-1alpha,25-dihydroxy-20-epivitamin D3

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ChEBI Name 16-Glutaryloxy-1alpha,25-dihydroxy-20-epivitamin D3
ChEBI ID CHEBI:185504
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H50O7
Net Charge 0
Average Mass 546.745
Monoisotopic Mass 546.35565
InChI InChI=1S/C32H50O7/c1-20(9-7-15-31(3,4)38)30-27(39-29(37)12-6-11-28(35)36)19-25-22(10-8-16-32(25,30)5)13-14-23-17-24(33)18-26(34)21(23)2/h13-14,20,24-27,30,33-34,38H,2,6-12,15-19H2,1,3-5H3,(H,35,36)/b22-13+,23-14-/t20-,24+,25-,26-,27+,30-,32-/m0/s1
InChIKey BSFJAECYHQSOSY-ONZABAPRSA-N
SMILES O([C@H]1[C@@]([C@@]2([C@@](C1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)([C@H](CCCC(O)(C)C)C)[H])C(=O)CCCC(O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] 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 16-Glutaryloxy-1alpha,25-dihydroxy-20-epivitamin D3 (CHEBI:185504) is a vitamin D (CHEBI:27300)
IUPAC Name
5-[[(1R,2R,3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl]oxy]-5-oxopentanoic acid
Manual Xrefs Databases
9170385 ChemSpider
LMST03020635 LIPID MAPS
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