Structure Database (LMSD)

HO H H H
Common Name
Vitamin D6
Systematic Name
(5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-poriferastatetraen-3-ol
Synonyms
  • (5Z,7E,22E)-(3S,24R)-24-ethyl-9,10-seco-5,7,10(19),22-cholestatetraen-3-ol
LM ID
LMST03050001
Formula
C29H46O
Exact Mass
Calculate m/z
410.354865
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D6 and derivatives [ST0305]

String Representations

InChiKey (Click to copy)
SGDMQAPHDOAHCO-HAGFTUHFSA-N
InChi (Click to copy)
InChI=1S/C29H46O/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/h10,12-14,20,22-23,26-28,30H,4,7-9,11,15-19H2,1-3,5-6H3/b12-10+,24-13+,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)/C=C/[C@H](CC)C(C)C)/C[C@@H](O)C1

References

Other Databases

LIPIDBANK ID
VVD0488
PubChem CID
9547702

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 471.41
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.32
Molar Refractivity 130.77

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Created at
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Updated at
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