Structure database (LMSD)

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LM IDLMFA03040005
Common NameLipoxin D4
Systematic Name5S,15S-dihydroxy-6R-(S-cysteinylglycinyl)-7E,9E,11Z,13E-eicosatetraenoic acid
SynonymsLXD4
Exact Mass
512.2556 (neutral)    Calculate m/z:
FormulaC25H40N2O7S
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassLipoxins [FA0304]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110]
PubChem CID9548804
CHEBI ID36221
InChIKeyUBZUEDFBRKNTOQ-VPZYMNCUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
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
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms35Rings0Aromatic Rings0Rotatable Bonds20
 van der Waals
Molecular Volume
524.62Topological Polar
Surface Area
170.18Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
7
 logP4.11Molar
Refractivity
142.10