Structure database (LMSD)

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LM IDLMFA03020032
Common Name14,15-LTD4
Systematic Name15S-hydroxy,14R-(S-cysteinylglycinyl)-5Z,8Z,10E,12E-eicosatetraenoic acid
Synonyms14,15-Leukotriene D4; EXD4
Exact Mass
496.2607 (neutral)    Calculate m/z:
FormulaC25H40N2O6S
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassLeukotrienes [FA0302]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110]
PubChem CID42607304
CAYMAN ID10011361
InChIKeyBUTLPEVGZIRJOA-SPCGXPCUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H40N2O6S/c1-2-3-12-15-21(28)22(34-19-20(26)25(33)27-18-24(31)32)16-1
3-10-8-6-4-5-7-9-11-14-17-23(29)30/h4,6-10,13,16,20-22,28H,2-3,5,11-12,14-15,17-
19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b6-4-,9-7-,10-8+,16-13+/t20-,21-,22+/m0/
s1
SMILESC(CCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCCC)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings0Aromatic Rings0Rotatable Bonds20
 van der Waals
Molecular Volume
515.83Topological Polar
Surface Area
149.95Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
6
 logP4.86Molar
Refractivity
140.20