Structure Database (LMSD)

Common Name
(1S)-1-hydroxy-23-oxo-24,25,26,27-tetranorcalciol
Systematic Name
(1S,3R,5Z,7E)-1,3-dihydroxy-24-nor-9,10-secochola-5,7,10(19)-trien-23-al
Synonyms
  • 24,25,26,27-tetranor-23-oxo-1alpha-hydroxycholecalciferol
  • 24,25,26,27-tetranor-23-oxo-1alpha-hydroxyvitamin B3
  • tetranor-23-oxo-1alpha(OH)D3
LM ID
LMST03020687
Formula
C23H34O3
Exact Mass
Calculate m/z
358.250795
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)
AOVGFTJYESGAEA-NKLFQLIUSA-N
InChi (Click to copy)
InChI=1S/C23H34O3/c1-15(10-12-24)20-8-9-21-17(5-4-11-23(20,21)3)6-7-18-13-19(25)14-22(26)16(18)2/h6-7,12,15,19-22,25-26H,2,4-5,8-11,13-14H2,1,3H3/b17-6+,18-7-/t15-,19-,20-,21+,22+,23-/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=O)C)[C@]21C

Other Databases

CHEBI ID
47820
PubChem CID
17756746
SwissLipids ID
SLM:000000481

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 385.19
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 4.93
Molar Refractivity 105.59

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Created at
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Updated at
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