Structure Database (LMSD)

Common Name
15-HETE-DA
Systematic Name
N-(15S-hydroxy-5Z,8Z,11Z,13E-eicosatetraenoyl)-dopamine
Synonyms
  • 15S-HETE-DA
LM ID
LMFA08020151
Formula
C28H41NO4
Exact Mass
Calculate m/z
455.303559
Sum Composition
NA 28:8;O3
Status
Active
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]
Hydroxy fatty acids [FA0105]
Carbocyclic fatty acids [FA0114]

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
Pubmed ID: 21923193

String Representations

InChiKey (Click to copy)
ZEUFFCDZMMBNBG-FZYBTBMFSA-N
InChi (Click to copy)
InChI=1S/C28H41NO4/c1-2-3-13-16-25(30)17-14-11-9-7-5-4-6-8-10-12-15-18-28(33)29-22-21-24-19-20-26(31)27(32)23-24/h4-5,8-11,14,17,19-20,23,25,30-32H,2-3,6-7,12-13,15-16,18,21-22H2,1H3,(H,29,33)/b5-4-,10-8-,11-9-,17-14+/t25-/m0/s1
SMILES (Click to copy)
C(NCCC1C=C(O)C(O)=CC=1)(CCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCCC)=O

Other Databases

CHEBI ID
188286
PubChem CID
53477517

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 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 6.44
Molar Refractivity 137.28

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Updated at
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