Structure Database (LMSD)
Common Name
16-carboxy-17,18,19,20-tetranor-N-acetyl-leukotriene E3
Systematic Name
(5Z,7E,9E,11R,12S)-11-(N-acetyl-L-cystein-S-yl)-12-hydroxyhexadeca-5,7,9-trienedioic acid;(5Z,7E,9E,11R,12S)-11-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-12-hydroxyhexadeca-5,7,9-trienedioic acid
Synonyms
- 16-carboxy-14,15-dihydro-17,18,19,20-tetranor-N-acetyl-LTE4
- 16-carboxy-17,18,19,20-tetranor-N-acetyl-LTE3
No other lipid differing only in stereochemistry/bond geometry found
3D model of 16-carboxy-17,18,19,20-tetranor-N-acetyl-leukotriene E3
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)
HOQKVFXMQKUNKQ-LLYREEQVSA-N
InChi (Click to copy)
InChI=1S/C21H31NO8S/c1-15(23)22-16(21(29)30)14-31-18(17(24)10-9-13-20(27)28)11-7-5-3-2-4-6-8-12-19(25)26/h2-5,7,11,16-18,24H,6,8-10,12-14H2,1H3,(H,22,23)(H,25,26)(H,27,28)(H,29,30)/b4-2-,5-3+,11-7+/t16-,17-,18+/m0/s1
SMILES (Click to copy)
C(S[C@H](/C=C/C=C/C=C\CCCC(=O)O)[C@@H](O)CCCC(=O)O)[C@@H](C(O)=O)NC(C)=O
References
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
Aromatic Rings
Rotatable Bonds
17
Van der Waals Molecular Volume
453.21
Topological Polar Surface Area
161.23
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
9
logP
3.36
Molar Refractivity
119.91
Admin
Created at
21st Jan 2022
Updated at
21st Jan 2022