Structure Database (LMSD)

Common Name
1alpha-hydroxy-24,25,26,27-tetranorvitamin D3
Systematic Name
(5Z,7E)-(1S,3R)-24-nor-9,10-seco-5,7,10(19)-cholatriene-1,3-diol
Synonyms
  • 1alpha-hydroxy-24,25,26,27-tetranorcholecalciferol
LM ID
LMST03020014
Formula
C23H36O2
Exact Mass
Calculate m/z
344.27153
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)
MUKJATGPGNGIKJ-LZZBRWOZSA-N
InChi (Click to copy)
InChI=1S/C23H36O2/c1-5-15(2)20-10-11-21-17(7-6-12-23(20,21)4)8-9-18-13-19(24)14-22(25)16(18)3/h8-9,15,19-22,24-25H,3,5-7,10-14H2,1-2,4H3/b17-8+,18-9-/t15-,19-,20-,21+,22+,23-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CC)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1

Other Databases

LIPIDBANK ID
VVD0015
PubChem CID
9547274

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 379.04
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 5.75
Molar Refractivity 105.20

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Created at
-
Updated at
21st Nov 2023