Structure Database (LMSD)

H H OH OH OH HO
Common Name
calcitetrol
Systematic Name
(1S,3R,5Z,7E,24R,25)-9,10-secocholesta-5,7,10(19)-triene-1,3,24,25-tetrol
Synonyms
  • 1alpha,24R,25(OH)3D3
  • 1alpha,24R,25-trihydroxycholecalciferol
  • 1alpha,24R,25-trihydroxyvitamin D3
LM ID
LMST03020686
Formula
C27H44O4
Exact Mass
Calculate m/z
432.32396
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)
WFZKUWGUJVKMHC-UKBUZQLGSA-N
InChi (Click to copy)
InChI=1S/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-,27-/m1/s1
SMILES (Click to copy)
C1CC/C(=C\C=C2\C[C@H](C[C@H](O)C\2=C)O)/[C@]2([H])CC[C@]([H])([C@@H](CC[C@@H](O)C(O)(C)C)C)[C@]21C

References

Other Databases

HMDB ID
HMDB0006228
CHEBI ID
47799
PubChem CID
6446280
SwissLipids ID
SLM:000000477

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 465.82
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 5.82
Molar Refractivity 127.48

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Created at
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Updated at
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