Structure Database (LMSD)

Common Name
1alpha,25-dihydroxy-24-norvitamin D3
Systematic Name
(5Z,7E)-(1S,3R)-24-nor-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
  • 1alpha,25-dihydroxy-24-norcholecalciferol
LM ID
LMST03020046
Formula
C26H42O3
Exact Mass
Calculate m/z
402.313395
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D3 and derivatives [ST0302]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Induction of monocytic differentiation of HL-60 cells by 1,25-dihydroxyvitamin D analogs.,
J Biol Chem, 1987
Pubmed ID: 3477545

String Representations

InChiKey (Click to copy)
NEPGKWAOGVSEMP-ZPURXJTESA-N
InChi (Click to copy)
InChI=1S/C26H42O3/c1-17(12-14-25(3,4)29)22-10-11-23-19(7-6-13-26(22,23)5)8-9-20-15-21(27)16-24(28)18(20)2/h8-9,17,21-24,27-29H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9-/t17-,21-,22-,23+,24+,26-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCC(O)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1

Other Databases

LIPIDBANK ID
VVD0048
PubChem CID
9547305

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 439.73
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.17
Molar Refractivity 120.96

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Created at
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Updated at
21st Nov 2023