Structure Database (LMSD)

Common Name
(1S)-1-hydroxy-23,24-didehydro-25,26,27-trinorcalciol
Systematic Name
(1S,3R,5Z,7E)-9,10-secochola-5,7,10,23-tetraene-1,3-diol
Synonyms
  • (1S)-1-hydroxy-23,24-didehydro-25,26,27-trinorcholecalciferol
  • 25,26,27-trinor-23-ene-1alpha(OH)D3
  • 25,26,27-trinor-23-ene-1alpha-hydroxyvitamin D3
LM ID
LMST03020688
Formula
C24H36O2
Exact Mass
Calculate m/z
356.27153
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]

String Representations

InChiKey (Click to copy)
DLAROWCGUOELFW-MSGYDIBBSA-N
InChi (Click to copy)
InChI=1S/C24H36O2/c1-5-7-16(2)21-11-12-22-18(8-6-13-24(21,22)4)9-10-19-14-20(25)15-23(26)17(19)3/h5,9-10,16,20-23,25-26H,1,3,6-8,11-15H2,2,4H3/b18-9+,19-10-/t16-,20-,21-,22+,23+,24-/m1/s1
SMILES (Click to copy)
C1CC/C(=C\C=C2\C[C@H](C[C@H](O)C\2=C)O)/[C@]2([H])CC[C@]([H])([C@@H](CC=C)C)[C@]21C

Other Databases

CHEBI ID
47824
PubChem CID
17756764

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 393.70
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 5.91
Molar Refractivity 109.73

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Created at
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Updated at
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