Structure Database (LMSD)

Common Name
N-oleyl-Ala-His
Systematic Name
N-oleyl-β-alanine-L-histidine
Synonyms
LM ID
LMFA08020220
Formula
C27H46N4O4
Exact Mass
Calculate m/z
490.351906
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl amines [FA0802]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Carbocyclic fatty acids [FA0114]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Amides in Nature and Biocatalysis.,
J Biotechnol, 2016
Pubmed ID: 26995609

String Representations

InChiKey (Click to copy)
BENWHZAFNGIINT-DHSLYTQISA-N
InChi (Click to copy)
InChI=1S/C27H46N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(32)29-19-18-26(33)31-24(27(34)35)20-23-21-28-22-30-23/h9-10,21-22,24H,2-8,11-20H2,1H3,(H,28,30)(H,29,32)(H,31,33)(H,34,35)/b10-9-/t24-/m0/s1
SMILES (Click to copy)
C(CCCCCC/C=C\CCCCCCCC)C(=O)NCCC(N[C@@H](CC1NC=NC=1)C(O)=O)=O

Other Databases

PubChem CID
134812249

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 1
Aromatic Rings 1
Rotatable Bonds 22
Van der Waals Molecular Volume 515.72
Topological Polar Surface Area 124.18
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 5.48
Molar Refractivity 139.87

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Created at
-
Updated at
13th Apr 2021