Structure Database (LMSD)

Common Name
3-Deoxyvitamin D3
Systematic Name
(5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene
Synonyms
LM ID
LMST03020618
Formula
C27H44
Exact Mass
Calculate m/z
368.3443
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]

String Representations

InChiKey (Click to copy)
FXKMDILIEQILCA-VDVRBEGSSA-N
InChi (Click to copy)
InChI=1S/C27H44/c1-20(2)10-8-12-22(4)25-17-18-26-24(14-9-19-27(25,26)5)16-15-23-13-7-6-11-21(23)3/h15-16,20,22,25-26H,3,6-14,17-19H2,1-2,4-5H3/b23-15-,24-16+/t22-,25-,26+,27-/m1/s1
SMILES (Click to copy)
C1(/CCC[C@]2(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]/12[H])=C/C=C1\C(=C)CCCC\1

Other Databases

CHEBI ID
137139
PubChem CID
24779628

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 430.66
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 8.65
Molar Refractivity 119.80

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Created at
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Updated at
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