Structure Database (LMSD)

H H HO OH OH H
Common Name
1alpha,25-dihydroxy-26,27-dipropylvitamin D3
Systematic Name
(5Z,7E)-(1S,3R)-26,27-dipropyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
  • 1alpha,25-dihydroxy-26,27-dipropylcholecalciferol
LM ID
LMST03020531
Formula
C33H56O3
Exact Mass
Calculate m/z
500.422945
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)
ANJWCUOTPXGMEY-SPMLZIRESA-N
InChi (Click to copy)
InChI=1S/C33H56O3/c1-6-8-19-33(36,20-9-7-2)21-10-12-24(3)29-16-17-30-26(13-11-18-32(29,30)5)14-15-27-22-28(34)23-31(35)25(27)4/h14-15,24,28-31,34-36H,4,6-13,16-23H2,1-3,5H3/b26-14+,27-15-/t24-,28-,29-,30+,31+,32-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCC(O)(CCCC)CCCC)([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
VVD0622
PubChem CID
9547635

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 3
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 560.83
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 8.90
Molar Refractivity 153.28

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Created at
-
Updated at
23rd Jan 2024