In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP20049AA2
Common Name	PS(10:0/20:4(5Z,8Z,10E,14Z)(12OH[S]))
Systematic Name	1-decanoyl-2-(12S-HETE)-sn-glycero-3-phosphoserine
Synonyms	PS(30:4(OH)); PS(10:0/20:4(OH))
Exact Mass	715.4061 (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	C36H62NO11P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoserines [GP2004]
PubChem Compound ID (CID)	-
InChIKey	YHYKGAYSIHTHKI-SIQPGJAQSA-N
InChI	InChI=1S/C36H62NO11P/c1-3-5-7-9-13-18-22-26-34(39)45-28-32(29-46-49(43,44)47-30- 33(37)36(41)42)48-35(40)27-23-19-15-12-11-14-17-21-25-31(38)24-20-16-10-8-6-4-2/ h12,14-17,20-21,25,31-33,38H,3-11,13,18-19,22-24,26-30,37H2,1-2H3,(H,41,42)(H,43 ,44)/b15-12-,17-14-,20-16-,25-21+/t31-,32+,33-/m0/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCC/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CCCCC)= O)COC(CCCCCCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)