Structure Database (LMSD)

Common Name
Cholacalcioic acid
Systematic Name
(5Z,7E)-(3S)-3-hydroxy-9,10-seco-5,7,10(19)-cholatrien-24-oic acid
Synonyms
  • 25,26,27-trinorvitamin D3 24-carboxylic acid
  • 25,26,27-trinorcholecalciferol 24-carboxylic acid
LM ID
LMST03020021
Formula
C24H36O3
Exact Mass
Calculate m/z
372.266445
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)
Vitamin D. Basic Research and its Clinical Application,
Proceedings of the Fourth Workshop on Vitamin D, 1979

String Representations

InChiKey (Click to copy)
JJEWWCWHZFDCDG-PXTZRIKZSA-N
InChi (Click to copy)
InChI=1S/C24H36O3/c1-16-6-10-20(25)15-19(16)9-8-18-5-4-14-24(3)21(11-12-22(18)24)17(2)7-13-23(26)27/h8-9,17,20-22,25H,1,4-7,10-15H2,2-3H3,(H,26,27)/b18-8+,19-9-/t17-,20+,21-,22+,24-/m1/s1
SMILES (Click to copy)
C1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCC(=O)O)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1

Other Databases

CHEBI ID
137138
LIPIDBANK ID
VVD0022
PubChem CID
9547281

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 402.49
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.94
Molar Refractivity 109.88

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Created at
-
Updated at
30th Mar 2022