Structure Database (LMSD)

H OH H OH HO
Common Name
16-Dehydroepicalcitriol
Systematic Name
(5Z,7E,16Z)-(1S,3R)-9,10-seco-5,7,10(19),16-cholestatetraene-1,3,25-triol
Synonyms
LM ID
LMST03020639
Formula
C27H42O3
Exact Mass
Calculate m/z
414.313395
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)
NATTYVAFGUNUKP-FUXKBGLRSA-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/h10-12,18,22,24-25,28-30H,2,6-9,13-17H2,1,3-5H3/b20-10+,21-11-/t18-,22+,24-,25-,27+/m0/s1
SMILES (Click to copy)
C1/C(=C/C=C2\CCC[C@]3(C)C([C@]([H])(CCCC(O)(C)C)C)=CC[C@@]\23[H])/C(=C)[C@@H](O)C[C@@H]1O

References

Other Databases

CHEBI ID
156159
PubChem CID
9823104

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 454.39
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.48
Molar Refractivity 125.55

Admin

Created at
-
Updated at
-