Structure Database (LMSD)

Common Name
1beta,25-dihydroxy-6,7-didehydro-3-epiprevitamin D3 / 1beta,25-dihydroxy-6,7-didehydro-3-epiprecholecalciferol
Systematic Name
(1R,3S)-9,10-seco-5(10),8-cholestadien-6-yne-1,3,25-triol
Synonyms
LM ID
LMST03020175
Formula
C27H42O3
Exact Mass
Calculate m/z
414.313395
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)
MUNPHAOPJCWWOO-GGIXPFITSA-N
InChi (Click to copy)
InChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h9,18,22-25,28-30H,6-8,12-17H2,1-5H3/t18-,22+,23-,24+,25-,27-/m1/s1
SMILES (Click to copy)
[C@H]1(O)C(C)=C(C#CC2[C@]3([H])CC[C@@]([C@@](C)([H])CCCC(O)(C)C)([H])[C@@]3(C)CCC=2)C[C@H](O)C1

Other Databases

LIPIDBANK ID
VVD0193
PubChem CID
9547395

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 454.39
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.01
Molar Refractivity 124.21

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Created at
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Updated at
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