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
Formula
C29H48O
Exact Mass
Calculate m/z
412.370515
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D5 and derivatives [ST0304]

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

Other Databases

Wikipedia
Vitamin_D5
LIPIDBANK ID
VVD0503
PubChem CID
9547700

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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