Structure Database (LMSD)

Common Name
Vitamin D5
Systematic Name
(5Z,7E)-(3S)-9,10-seco-5,7,10(19)-poriferastatrien-3-ol
Synonyms
  • (5Z,7E)-(3S,24S)-24-ethyl-9,10-seco-5,7,10(19)-cholestatrien-3-ol
  • sitocalciferol
LM ID
LMST03040002
Status
Active
Exact Mass
Calculate m/z
412.370515
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
RMDJVOZETBHEAR-GHTRHTQZSA-N
InChi (Click to copy)
InChI=1S/C29H48O/c1-7-23(20(2)3)12-10-22(5)27-16-17-28-24(9-8-18-29(27,28)6)13-14-25-19-26(30)15-11-21(25)4/h13-14,20,22-23,26-28,30H,4,7-12,15-19H2,1-3,5-6H3/b24-13+,25-14-/t22-,23+,26+,27-,28+,29-/m1/s1
SMILES (Click to copy)
C1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC\2)[C@]([H])(C)CC[C@H](CC)C(C)C)/C[C@@H](O)C1

References

Other Databases

Wikipedia
LIPIDBANK ID
VVD0503
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 474.05
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.54
Molar Refractivity 130.86

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Created at
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Updated at
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