Structure Database (LMSD)

O OH NH 2 O HO OH O OH S N H
Common Name
Lipoxin D4
Systematic Name
5S,15S-dihydroxy-6R-(S-cysteinylglycinyl)-7E,9E,11Z,13E-eicosatetraenoic acid
Synonyms
  • LXD4
LM ID
LMFA03040005
Formula
C25H40N2O7S
Exact Mass
Calculate m/z
512.255625
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Lipoxins [FA0304]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]
Amino fatty acids [FA0110]

String Representations

InChiKey (Click to copy)
UBZUEDFBRKNTOQ-VPZYMNCUSA-N
InChi (Click to copy)
InChI=1S/C25H40N2O7S/c1-2-3-8-12-19(28)13-9-6-4-5-7-10-15-22(21(29)14-11-16-23(30)31)35-18-20(26)25(34)27-17-24(32)33/h4-7,9-10,13,15,19-22,28-29H,2-3,8,11-12,14,16-18,26H2,1H3,(H,27,34)(H,30,31)(H,32,33)/b6-4-,7-5+,13-9+,15-10+/t19-,20-,21-,22+/m0/s1
SMILES (Click to copy)
C(/C=C/C=C/[C@@H](SC[C@@H](C(=O)NCC(O)=O)N)[C@H](CCCC(O)=O)O)=C/C=C/[C@@H](O)CCCCC

References

Other Databases

CHEBI ID
36221
PubChem CID
9548804

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 524.62
Topological Polar Surface Area 170.18
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 7
logP 4.11
Molar Refractivity 142.10

Admin

Created at
-
Updated at
-