Structure Database (LMSD)

Common Name
12-HETE-T
Systematic Name
N-(12S-hydroxy-5Z,8Z,10E,14Z-eicosatetraenoyl)-taurine
Synonyms
  • 12S-HETE-T
LM ID
LMFA08020150
Formula
C22H37NO5S
Exact Mass
Calculate m/z
427.239246
Sum Composition
NAT 20:4;O
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]

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)
MXYVCCTWGGKTFE-KUJNIBRASA-N
InChi (Click to copy)
InChI=1S/C22H37NO5S/c1-2-3-4-5-10-13-16-21(24)17-14-11-8-6-7-9-12-15-18-22(25)23-19-20-29(26,27)28/h7-11,13-14,17,21,24H,2-6,12,15-16,18-20H2,1H3,(H,23,25)(H,26,27,28)/b9-7-,11-8-,13-10-,17-14+/t21-/m0/s1
SMILES (Click to copy)
C(NCCS(O)(=O)=O)(CCC/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CCCCC)=O

Other Databases

CHEBI ID
169550
PubChem CID
53477516

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 0
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 449.42
Topological Polar Surface Area 103.70
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 6.21
Molar Refractivity 120.62

Admin

Created at
-
Updated at
-