Structure Database (LMSD)

H HO H H H O
Common Name
(3beta,24R,24'R)-fucosterol epoxide
Systematic Name
24R,28R-epoxystigmast-5-en-3β-ol
Synonyms
  • (24R,24'R)-Fucosterol epoxide
  • (24R,28R)-Fucosterol epoxide
  • (24R,28R)-24,28-epoxystigmast-5-en-3beta-ol
LM ID
LMST01040151
Formula
C29H48O2
Exact Mass
Calculate m/z
428.36543
Sum Composition
ST 29:2;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Stigmasterols and C24-ethyl derivatives [ST0104]

String Representations

InChiKey (Click to copy)
XUBCLKHKJZCPFZ-UMKPQZCOSA-N
InChi (Click to copy)
InChI=1S/C29H48O2/c1-18(2)29(20(4)31-29)16-11-19(3)24-9-10-25-23-8-7-21-17-22(30)12-14-27(21,5)26(23)13-15-28(24,25)6/h7,18-20,22-26,30H,8-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-,29-/m1/s1
SMILES (Click to copy)
[C@]12([C@]([H])(CC[C@@]3([C@@](CC[C@@]13[H])([H])[C@H](C)CC[C@@]1(O[C@@H]1C)C(C)C)C)[C@@]1(C)CC[C@H](O)CC1=CC2)[H]

References

Other Databases

KEGG ID
C03910
CHEBI ID
15577
PubChem CID
440161

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 463.40
Topological Polar Surface Area 32.76
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 8.02
Molar Refractivity 129.25

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Created at
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Updated at
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