Structure Database (LMSD)

H H H HO OH OH OH
Common Name
(22S)-1alpha,22,25-trihydroxy-26,27-dimethylvitamin D3
Systematic Name
(5Z,7E)-(1S,3R,22S)-26,27-dimethyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,22,25-tetrol
Synonyms
  • (22S)-1alpha,22,25-trihydroxy-26,27-dimethylcholecalciferol
LM ID
LMST03020439
Formula
C29H48O4
Exact Mass
Calculate m/z
460.35526
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)
MVNLCPMPCIRHIH-DKODHHNASA-N
InChi (Click to copy)
InChI=1S/C29H48O4/c1-6-29(33,7-2)16-14-26(31)20(4)24-12-13-25-21(9-8-15-28(24,25)5)10-11-22-17-23(30)18-27(32)19(22)3/h10-11,20,23-27,30-33H,3,6-9,12-18H2,1-2,4-5H3/b21-10+,22-11-/t20-,23+,24+,25-,26-,27-,28+/m0/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])[C@@H](O)CCC(O)(CC)CC)([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
VVD0529
PubChem CID
9547545

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 3
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 500.42
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 6.60
Molar Refractivity 136.71

Admin

Created at
-
Updated at
26th Mar 2024