Structure Database (LMSD)

Common Name
25-hydroxy-3-deoxy-2-oxavitamin D3
Systematic Name
(5Z,7E)-2-oxa-9,10-seco-5,7,10(19)-cholestatrien-25-ol
Synonyms
  • 25-hydroxy-3-deoxy-2-oxacholecalciferol
LM ID
LMST03020040
Formula
C26H42O2
Exact Mass
Calculate m/z
386.31848
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)
ITAMIN D ANALOGUES: POTENTIAL INHIBITORS OF VITAMIN D METABOLISM,
Vitamin D, 1988

String Representations

InChiKey (Click to copy)
CCFSYRQFWNVGDG-SDPFTLJPSA-N
InChi (Click to copy)
InChI=1S/C26H42O2/c1-19(8-6-15-25(3,4)27)23-12-13-24-22(9-7-16-26(23,24)5)11-10-21-14-17-28-18-20(21)2/h10-11,19,23-24,27H,2,6-9,12-18H2,1,3-5H3/b21-10-,22-11+/t19-,23-,24+,26-/m1/s1
SMILES (Click to copy)
C1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCC(O)(C)C)([H])[C@@]3(C)CCC\2)/CCO1

Other Databases

LIPIDBANK ID
VVD0042
PubChem CID
6444145

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 430.94
Topological Polar Surface Area 31.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 7.47
Molar Refractivity 119.72

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Created at
-
Updated at
21st Nov 2023