Structure Database (LMSD)

Common Name
Cerulenin
Systematic Name
cis-2-epoxy-4-oxo-7E,10E-dodecadienamide
Synonyms
LM ID
LMFA08010013
Formula
C12H17NO3
Exact Mass
Calculate m/z
223.120844
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
Primary amides [FA0801]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]
Amino fatty acids [FA0110]
Epoxy fatty acids [FA0107]

String Representations

InChiKey (Click to copy)
GVEZIHKRYBHEFX-ZIMISOLQSA-N
InChi (Click to copy)
InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+
SMILES (Click to copy)
C(C1OC1C(=O)CC/C=C/C/C=C/C)(=O)N

Other Databases

PubChem CID
5352018

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 1
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 230.61
Topological Polar Surface Area 72.69
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 1.68
Molar Refractivity 61.69

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Created at
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Updated at
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