Structure Database (LMSD)

Common Name
Lipoxin C4
Systematic Name
5S,15S-dihydroxy-6R-(S-glutathionyl)-7E,9E,11Z,13E-eicosatetraenoic acid
Synonyms
  • LXC4
  • 15(S)-hydroxy-Delta(13)-trans-leukotriene C3
  • 15-OH-LTC3
LM ID
LMFA03040004
Formula
C30H47N3O10S
Exact Mass
Calculate m/z
641.298219
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)
CYCIJLWHNZKKBC-MTFYIJSJSA-N
InChi (Click to copy)
InChI=1S/C30H47N3O10S/c1-2-3-8-12-21(34)13-9-6-4-5-7-10-15-25(24(35)14-11-16-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-17-22(31)30(42)43/h4-7,9-10,13,15,21-25,34-35H,2-3,8,11-12,14,16-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b6-4-,7-5+,13-9+,15-10+/t21-,22-,23-,24-,25+/m0/s1
SMILES (Click to copy)
C(/C=C/C=C/[C@@H](SC[C@@H](C(=O)NCC(O)=O)NC(CC[C@@H](C(O)=O)N)=O)[C@H](CCCC(O)=O)O)=C/C=C/[C@@H](O)CCCCC

References

Other Databases

CHEBI ID
36220
PubChem CID
9548805

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 25
Van der Waals Molecular Volume 643.21
Topological Polar Surface Area 236.58
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 10
logP 3.75
Molar Refractivity 171.41

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Created at
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Updated at
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