Structure Database (LMSD)

O H HO H OH F H
Common Name
1beta-(2-fluoroethyl)-25-hydroxy-26,27-dimethyl-24a-homo-22-oxa-3-epivitamin D3
Systematic Name
(5Z,7E)-(1S,3R)-1-(2-fluoroethyl)-26,27-dimethyl-24a-homo-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol
Synonyms
  • 1beta-(2-fluoroethyl)-25-hydroxy-26,27-dimethyl-24a-homo-22-oxa-3-epicholecalciferol
LM ID
LMST03020573
Formula
C31H51O3F
Exact Mass
Calculate m/z
490.382223
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D3 and derivatives [ST0302]

String Representations

InChiKey (Click to copy)
WFJPRIIUUSYZBL-GFIYBRQWSA-N
InChi (Click to copy)
InChI=1S/C31H51FO3/c1-6-31(34,7-2)17-9-19-35-23(4)28-13-14-29-24(10-8-16-30(28,29)5)11-12-25-20-27(33)21-26(15-18-32)22(25)3/h11-12,23,26-29,33-34H,3,6-10,13-21H2,1-2,4-5H3/b24-11+,25-12-/t23-,26+,27+,28+,29-,30+/m0/s1
SMILES (Click to copy)
[C@H]1(CCF)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])OCCCC(O)(CC)CC)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1

References

Other Databases

LIPIDBANK ID
VVD0674
PubChem CID
9547668

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 3
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 532.30
Topological Polar Surface Area 49.69
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 8.91
Molar Refractivity 145.50

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Created at
-
Updated at
13th Dec 2023