Structure Database (LMSD)
Common Name
15-HETE-VA
Systematic Name
N-(15S-hydroxy-5Z,8Z,11Z,13E-eicosatetraenoyl)-vanillylamine
Synonyms
- 15S-HETE-VA
LM ID
LMFA08020152
Formula
Exact Mass
Calculate m/z
455.303559
Sum Composition
Status
Active
3D model of 15-HETE-VA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
FVHRURKHBODGGV-CJMXYLNRSA-N
InChi (Click to copy)
InChI=1S/C28H41NO4/c1-3-4-14-17-25(30)18-15-12-10-8-6-5-7-9-11-13-16-19-28(32)29-23-24-20-21-26(31)27(22-24)33-2/h5-6,9-12,15,18,20-22,25,30-31H,3-4,7-8,13-14,16-17,19,23H2,1-2H3,(H,29,32)/b6-5-,11-9-,12-10-,18-15+/t25-/m0/s1
SMILES (Click to copy)
C(NCC1C=C(OC)C(O)=CC=1)(CCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCCC)=O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
Endocannabinoid Oxygenation by Cyclooxygenases, Lipoxygenases, and Cytochromes P450: Cross-Talk between the Eicosanoid and Endocannabinoid Signaling Pathways,
Chem Rev, 2011
Chem Rev, 2011
Pubmed ID:
21923193
DOI:
10.1021/cr2002799
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
1
Aromatic Rings
1
Rotatable Bonds
17
Van der Waals Molecular Volume
494.74
Topological Polar Surface Area
78.79
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
6.42
Molar Refractivity
136.81
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Updated at
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