Structure Database (LMSD)

Common Name
1,24-Dihydroxy-25-fluorovitamin D3
Systematic Name
(5Z,7E)-(1S,3R,24S)-24-fluoro-9,10-seco-5,7,10(19)-cholestatriene-1,3,24-triol
Synonyms
LM ID
LMST03020666
Formula
C27H43O3F
Exact Mass
Calculate m/z
434.319623
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
YCISVTDRTZUPLT-NABJBPAWSA-N
InChi (Click to copy)
InChI=1S/C27H43FO3/c1-17(8-13-25(31)26(3,4)28)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(29)16-24(30)18(20)2/h9-10,17,21-25,29-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25+,27-/m1/s1
SMILES (Click to copy)
C(/C=C1\C(=C)[C@@H](O)C[C@H](O)C\1)=C1/CCC[C@]2(C)[C@@]([H])([C@]([H])(C)CC[C@H](O)C(F)(C)C)CC[C@@]/12[H]

Other Databases

PubChem CID
14727196

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 463.10
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.80
Molar Refractivity 126.37

Admin

Created at
-
Updated at
13th Dec 2023