Structure Database (LMSD)

Common Name
1alpha-hydroxy-25-methoxyvitamin D3
Systematic Name
(5Z,7E)-(1S,3R)-25-methoxy-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol
Synonyms
  • 1alpha-hydroxy-25-methoxycholecalciferol
LM ID
LMST03020330
Formula
C28H46O3
Exact Mass
Calculate m/z
430.344695
Status
Curated
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)
ICPMHSLBQQJIAE-JJWMBMNSSA-N
InChi (Click to copy)
InChI=1S/C28H46O3/c1-19(9-7-15-27(3,4)31-6)24-13-14-25-21(10-8-16-28(24,25)5)11-12-22-17-23(29)18-26(30)20(22)2/h11-12,19,23-26,29-30H,2,7-10,13-18H2,1,3-6H3/b21-11+,22-12-/t19-,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@@]([C@@](C)([H])CCCC(OC)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1

Other Databases

LIPIDBANK ID
VVD0407
PubChem CID
9547471

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 474.33
Topological Polar Surface Area 49.69
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 7.22
Molar Refractivity 130.36

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Created at
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Updated at
31st Mar 2022