Structure Database (LMSD)

Common Name
22-dehydrocholesterol
Systematic Name
cholesta-5,22E-dien-3β-ol
Synonyms
  • cholesta-5,22-dien-3beta-ol
LM ID
LMST01010095
Status
Active
Exact Mass
Calculate m/z
384.339215
Formula
Abbrev


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)
UPGTYLFCVNHBTN-OFAYOZIESA-N
InChi (Click to copy)
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8-9,18-19,21-25,28H,7,10-17H2,1-5H3/b8-6+/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/CC(C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

References

Other Databases

LIPIDBANK ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 429.73
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.45
Molar Refractivity 119.47

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Created at
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Updated at
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