LIPID MAPS

Structure Database (LMSD)

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Common Name

Lipoxin E4

Systematic Name

5S,15S-dihydroxy-6R-(S-cysteinyl)-7E,9E,11Z,13E-eicosatetraenoic acid

Synonyms

LXE4
Lipoxin E4

LM ID

LMFA03040006

Formula

C₂₃H₃₇NO₆S

Exact Mass

Calculate m/z

455.234161

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

KVXVULITEYDTNN-HGCWDHQMSA-N

InChi (Click to copy)

InChI=1S/C23H37NO6S/c1-2-3-8-12-18(25)13-9-6-4-5-7-10-15-21(31-17-19(24)23(29)30)20(26)14-11-16-22(27)28/h4-7,9-10,13,15,18-21,25-26H,2-3,8,11-12,14,16-17,24H2,1H3,(H,27,28)(H,29,30)/b6-4-,7-5+,13-9+,15-10+/t18-,19-,20-,21+/m0/s1

SMILES (Click to copy)

C(/C=C/C=C/[C@@H](SC[C@@H](C(=O)O)N)[C@H](CCCC(O)=O)O)=C/C=C/[C@@H](O)CCCCC

References

Other Databases

CHEBI ID

36222

PubChem CID

9548803

Calculated Physicochemical Properties

Heavy Atoms 31

Rings 0

Aromatic Rings 0

Rotatable Bonds 18

Van der Waals Molecular Volume 472.87

Topological Polar Surface Area 141.08

Hydrogen Bond Donors 5

Hydrogen Bond Acceptors 6

logP 4.71

Molar Refractivity 128.60

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