Structure Database (LMSD)

Common Name
25-hydroxy-3,3-dimethyl-3-deoxy-A-homo-2,4-dioxavitamin D3
Systematic Name
(5Z,7E)-3,3-dimethyl-A-homo-2,4-dioxa-9,10-seco-5,7,10(19)-cholestatrien-25-ol
Synonyms
  • 25-hydroxy-3,3-dimethyl-3-deoxy-A-homo-2,4-dioxacholecalciferol
LM ID
LMST03020344
Formula
C28H46O3
Exact Mass
Calculate m/z
430.344695
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)
XSVRHFNOMVFELF-QMERLUNWSA-N
InChi (Click to copy)
InChI=1S/C28H46O3/c1-20(10-8-16-26(3,4)29)24-14-15-25-22(11-9-17-28(24,25)7)12-13-23-19-31-27(5,6)30-18-21(23)2/h12-13,20,24-25,29H,2,8-11,14-19H2,1,3-7H3/b22-12+,23-13-/t20-,24-,25+,28-/m1/s1
SMILES (Click to copy)
C1(/C(=C)COC(C)(C)OC/1)=C/C=C1/[C@]2([H])CC[C@@]([C@@](C)([H])CCCC(O)(C)C)([H])[C@@]2(C)CCC/1

Other Databases

LIPIDBANK ID
VVD0428
PubChem CID
9547477

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 474.33
Topological Polar Surface Area 42.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 8.11
Molar Refractivity 130.78

Admin

Created at
-
Updated at
21st Apr 2022