Structure Database (LMSD)

O H HO H OH OH H
Common Name
26,27-diethyl-1alpha,25-dihydroxy-24a-homo-22-oxa-20-epivitamin D3
Systematic Name
(5Z,7E)-(1S,3R,20R)-26,27-diethyl-24a-homo-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
  • 26,27-diethyl-1alpha,25-dihydroxy-24a-homo-22-oxa-20-epicholecalciferol
LM ID
LMST03020503
Formula
C31H52O4
Exact Mass
Calculate m/z
488.38656
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)
UQLZDSVNAUBJPT-KTHMOAKDSA-N
InChi (Click to copy)
InChI=1S/C31H52O4/c1-6-15-31(34,16-7-2)18-9-19-35-23(4)27-13-14-28-24(10-8-17-30(27,28)5)11-12-25-20-26(32)21-29(33)22(25)3/h11-12,23,26-29,32-34H,3,6-10,13-21H2,1-2,4-5H3/b24-11+,25-12-/t23-,26-,27-,28+,29+,30-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@](C)([H])OCCCC(O)(CCC)CCC)([H])[C@@]3(C)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
VVD0593
PubChem CID
9547607

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 3
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 535.02
Topological Polar Surface Area 69.92
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 8.07
Molar Refractivity 146.68

Admin

Created at
-
Updated at
22nd Jan 2024