Structure Database (LMSD)

Common Name
Isofucosterol
Systematic Name
24Z-ethylidene-cholest-5-en-3β-ol
Synonyms
  • Delta5-avenasterol
LM ID
LMST01040145
Formula
C29H48O
Exact Mass
Calculate m/z
412.370515
Sum Composition
ST 29:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
OSELKOCHBMDKEJ-WGMIZEQOSA-N
InChi (Click to copy)
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1
SMILES (Click to copy)
C1C[C@]2([H])[C@@]3(C)CC[C@H](O)CC3=CC[C@@]2([H])[C@]2([H])CC[C@]([H])([C@@](C)([H])CC/C(=C/C)/C(C)C)[C@@]12C

Other Databases

KEGG ID
C08821
HMDB ID
HMDB0002374
CHEBI ID
28604
LIPIDBANK ID
SST9070
PubChem CID
5281326
Cayman ID
30154

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 464.33
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.23
Molar Refractivity 128.70

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Updated at
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