Structure Database (LMSD)

HO OH O H HO H
Common Name
1alpha-hydroxy-18-(4-hydroxy-4-ethyl-2-hexynyloxy)-23,24,25,26,27-pentanorvitamin D3
Systematic Name
(5Z,7E)-(1S,3R)-18-(4-hydroxy-4-ethyl-2-hexynyloxy)-23,24-dinor-9,10-seco-5,7,10(19)-cholatriene-1,3-diol
Synonyms
  • 1alpha-hydroxy-18-(4-hydroxy-4-ethyl-2-hexynyloxy)-23,24,25,26,27-pentanorcholecalciferol
LM ID
LMST03020592
Formula
C30H46O4
Exact Mass
Calculate m/z
470.33961
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)
OPYCSNHOPFYNHC-HRCJOXNPSA-N
InChi (Click to copy)
InChI=1S/C30H46O4/c1-6-29(33,7-2)15-9-17-34-20-30-16-8-10-23(27(30)14-13-26(30)21(3)4)11-12-24-18-25(31)19-28(32)22(24)5/h11-12,21,25-28,31-33H,5-8,10,13-14,16-20H2,1-4H3/b23-11+,24-12-/t25-,26-,27+,28+,30+/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@](C(C)C)([H])[C@@]3(COCC#CC(O)(CC)CC)CCC\2)/C[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Imported from LipidBank, likely synthetic

Other Databases

LIPIDBANK ID
VVD0694
PubChem CID
9547687

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 3
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 512.44
Topological Polar Surface Area 69.92
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 6.76
Molar Refractivity 140.53

Admin

Created at
-
Updated at
17th Jan 2024