Structure Database (LMSD)

Common Name
1,25-dihydroxy-2,4-dinor-1,3-secovitamin D3
Systematic Name
(5Z,7E)-A-dinor-(1,2)-(9,10)-diseco-5,7,10(19)-cholestatriene-1,2,25-triol
Synonyms
  • 1,25-dihydroxy-2,4-dinor-1,3-secocholecalciferol
LM ID
LMST03020032
Formula
C25H42O3
Exact Mass
Calculate m/z
390.313395
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)
Structure-function relationships in the vitamin D endocrine system.,
Endocr Rev, 1995
Pubmed ID: 7781594

String Representations

InChiKey (Click to copy)
SJNUNWPABBITOQ-KTZDGRMWSA-N
InChi (Click to copy)
InChI=1S/C25H42O3/c1-18(8-6-14-24(3,4)28)22-12-13-23-20(9-7-15-25(22,23)5)10-11-21(17-27)19(2)16-26/h10-11,18,22-23,26-28H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23+,25-/m1/s1
SMILES (Click to copy)
C(O)C(=C)/C(=C\C=C1\[C@]2([H])CC[C@@]([C@@](C)([H])CCCC(O)(C)C)([H])[C@@]2(C)CCC\1)/CO

Other Databases

LIPIDBANK ID
VVD0034
PubChem CID
9547292

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 2
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 434.79
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.03
Molar Refractivity 118.45

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Created at
-
Updated at
31st Mar 2022