Structure Database (LMSD)

Common Name
1alpha,25-dihydroxy-11beta-methylvitamin D3
Systematic Name
(5Z,7E)-(1S,3R,11R)-11-methyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
  • 1alpha,25-dihydroxy-11beta-methylcholecalciferol
LM ID
LMST03020364
Formula
C28H46O3
Exact Mass
Calculate m/z
430.344695
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)
Structure function analysis of vitamin D analogs with C-ring modifications.,
J Biol Chem, 1992
Pubmed ID: 1310680

String Representations

InChiKey (Click to copy)
GMCFTLFWJXHIDN-GKHKEBIESA-N
InChi (Click to copy)
InChI=1S/C28H46O3/c1-18-14-22(10-9-21-15-23(29)16-26(30)20(21)3)25-12-11-24(28(25,6)17-18)19(2)8-7-13-27(4,5)31/h9-10,18-19,23-26,29-31H,3,7-8,11-17H2,1-2,4-6H3/b21-9-,22-10+/t18-,19-,23-,24-,25+,26+,28-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([H])([C@@]3(C)C[C@H](C)C\2)[C@]([H])(C)CCCC(O)(C)C)/C[C@@H](O)C1

Other Databases

LIPIDBANK ID
VVD0448
PubChem CID
5283792

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 474.33
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.81
Molar Refractivity 130.12

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Created at
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Updated at
14th Apr 2022