Structure Database (LMSD)

Common Name
10,11-Dihydro-12R-hydroxy-leukotriene E4
Systematic Name
(5S,6R,7E,9E,12S,14Z)-6-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-5,12-dihydroxyicosa-7,9,14-trienoic acid
Synonyms
LM ID
LMFA03020042
Formula
C23H39NO6S
Exact Mass
Calculate m/z
457.249811
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Leukotrienes [FA0302]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]
Amino fatty acids [FA0110]

String Representations

InChiKey (Click to copy)
FZJOTYMARNGISF-YXSOTRFDSA-N
InChi (Click to copy)
InChI=1S/C23H39NO6S/c1-2-3-4-5-6-8-12-18(25)13-9-7-10-15-21(31-17-19(24)23(29)30)20(26)14-11-16-22(27)28/h6-10,15,18-21,25-26H,2-5,11-14,16-17,24H2,1H3,(H,27,28)(H,29,30)/b8-6-,9-7+,15-10+/t18-,19+,20-,21+/m0/s1
SMILES (Click to copy)
CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@H]([C@H](CCCC(=O)O)O)SC[C@H](C(=O)O)N)O

Other Databases

HMDB ID
HMDB0012501
PubChem CID
53481446

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 475.51
Topological Polar Surface Area 141.08
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 4.94
Molar Refractivity 128.69

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Created at
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Updated at
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