Structure database (LMSD)

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MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA03020032
Common Name	14,15-LTD4
Systematic Name	15S-hydroxy,14R-(S-cysteinylglycinyl)-5Z,8Z,10E,12E-eicosatetraenoic acid
Synonyms	14,15-Leukotriene D4; EXD4
Exact Mass	496.2607 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C25H40N2O6S
Category	Fatty Acyls [FA]
Main Class	Eicosanoids [FA03]
Sub Class	Leukotrienes [FA0302]
Alternative Classes	Unsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110]
PubChem CID	42607304
CAYMAN ID	10011361
InChIKey	BUTLPEVGZIRJOA-SPCGXPCUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=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
SMILES	C(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
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 34 Rings 0 Aromatic Rings 0 Rotatable Bonds 20   van der Waals Molecular Volume 515.83 Topological Polar Surface Area 149.95 Hydrogen Bond Donors 5 Hydrogen Bond Acceptors 6   logP 4.86 Molar Refractivity 140.20