Structure Database (LMSD)
Common Name
15-HETE-T
Systematic Name
N-(15S-hydroxy-5Z,8Z,11Z,13E-eicosatetraenoyl)-taurine
Synonyms
- 15S-HETE-T
LM ID
LMFA08020149
Formula
Exact Mass
Calculate m/z
427.239246
Sum Composition
Status
Active
3D model of 15-HETE-T
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
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
String Representations
InChiKey (Click to copy)
HTGCVHGWSMJHHD-BPVVGZHASA-N
InChi (Click to copy)
InChI=1S/C22H37NO5S/c1-2-3-13-16-21(24)17-14-11-9-7-5-4-6-8-10-12-15-18-22(25)23-19-20-29(26,27)28/h4-5,8-11,14,17,21,24H,2-3,6-7,12-13,15-16,18-20H2,1H3,(H,23,25)(H,26,27,28)/b5-4-,10-8-,11-9-,17-14+/t21-/m0/s1
SMILES (Click to copy)
C(NCCS(O)(=O)=O)(CCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCCC)=O
Other Databases
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
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Updated at
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