Structure Database (LMSD)

Common Name
23-hydroxy-24,25,26,27-tetranorvitamin D3
Systematic Name
(5Z,7E)-(3S)-24-nor-9,10-seco-5,7,10(19)-cholatriene-3,23-diol
Synonyms
  • 23-hydroxy-24,25,26,27-tetranorcholecalciferol
LM ID
LMST03020019
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
Rattus norvegicus (#10116)
Mammalia (#40674)
Identification of 24,25,26,27-tetranor-23-hydroxyvitamin D3 as a product of the renal metabolism of 24,25-dihydroxyvitamin D3.,
Biochemistry, 1984
Pubmed ID: 6332645

String Representations

InChiKey (Click to copy)
QUABKUNUPNMICQ-HNPYFWOYSA-N
InChi (Click to copy)
InChI=1S/C23H36O2/c1-16-6-9-20(25)15-19(16)8-7-18-5-4-13-23(3)21(10-11-22(18)23)17(2)12-14-24/h7-8,17,20-22,24-25H,1,4-6,9-15H2,2-3H3/b18-7+,19-8-/t17-,20+,21-,22+,23-/m1/s1
SMILES (Click to copy)
C1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCO)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1

Other Databases

LIPIDBANK ID
VVD0020
PubChem CID
9547279

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 0
Rotatable Bonds 4
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
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Updated at
17th Jan 2024