Structure Database (LMSD)

Common Name
7-Dehydrocholesterol 5,6-oxide
Systematic Name
5β,6β-epoxy-cholest-7-ene-3β-ol
Synonyms
LM ID
LMST03020672
Formula
C27H44O2
Exact Mass
Calculate m/z
400.33413
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D3 and derivatives [ST0302]

String Representations

InChiKey (Click to copy)
HQJPDAPYXZGRSF-RMXJHBPESA-N
InChi (Click to copy)
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h15,17-19,21-24,28H,6-14,16H2,1-5H3/t18-,19+,21-,22+,23+,24-,25-,26-,27-/m1/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]4([H])C3=C[C@]3(O[C@@]23C[C@H]1O)[H]

Other Databases

CHEBI ID
192164
PubChem CID
125859

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 5
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 428.80
Topological Polar Surface Area 32.76
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 7.38
Molar Refractivity 120.09

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Created at
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Updated at
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