Structure Database (LMSD)

Common Name
1beta,25-dihydroxy-1alpha-methylvitamin D3
Systematic Name
(5Z,7E)-(1R,3R)-1-methyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
  • 1beta,25-dihydroxy-1alpha-methylcholecalciferol
LM ID
LMST03020346
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)
Syntheses of 1-Alkyl-1,25-dihydroxyvitamin D3,
J Org Chem, 1995

String Representations

InChiKey (Click to copy)
QDNHALZCHBKBJU-CXWKIAEVSA-N
InChi (Click to copy)
InChI=1S/C28H46O3/c1-19(9-7-15-26(3,4)30)24-13-14-25-21(10-8-16-27(24,25)5)11-12-22-17-23(29)18-28(6,31)20(22)2/h11-12,19,23-25,29-31H,2,7-10,13-18H2,1,3-6H3/b21-11+,22-12-/t19-,23-,24-,25+,27-,28-/m1/s1
SMILES (Click to copy)
[C@@]1(C)(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCC(O)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1

Other Databases

LIPIDBANK ID
VVD0430
PubChem CID
9547479

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 6.95
Molar Refractivity 130.19

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Created at
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Updated at
19th Jan 2024