Structure Database (LMSD)

Common Name
Provitamin D7
Systematic Name
Campesta-5,7-dien-3β-ol
Synonyms
  • 24R-methyl-5,7-cholestadien-3beta-ol
  • 7-dehydrocampesterol
LM ID
LMST03060002
Status
Active
Exact Mass
Calculate m/z
398.354865
Formula
C28H46O
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D7 and derivatives [ST0306]

String Representations

InChiKey (Click to copy)
ZKQRGSXITBHHPC-CBTBQNHGSA-N
InChi (Click to copy)
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18-20,22,24-26,29H,7-8,11-17H2,1-6H3/t19-,20-,22+,24-,25+,26?,27+,28-/m1/s1
SMILES (Click to copy)
C12=CC=C3C[C@@H](O)CC[C@]3(C)C1CC[C@]1(C)[C@@]([H])([C@]([H])(C)CC[C@@H](C)C(C)C)CC[C@]12[H]

References

Other Databases

CHEBI ID
173071
LIPIDBANK ID
VVD0418
PubChem CID
9547704

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 447.03
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.84
Molar Refractivity 124.09

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Created at
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Updated at
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