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	LMGP03019CEE
Common Name	PS(18:4(9E,11E,13E,15E)/11:0)
Systematic Name	1-(9E,11E,13E,15E-octadecatetraenoyl)-2-undecanoyl-sn-glycero-3-phosphoserine
Synonyms	PS(29:4); PS(11:0_18:4)
Exact Mass	685.3955 (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	C35H60NO10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	Diacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)	-
InChIKey	JCTLRCMHSPMEGY-QKRKJFPWSA-N
InChI	InChI=1S/C35H60NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-22-24-26-33(37)43-28- 31(29-44-47(41,42)45-30-32(36)35(39)40)46-34(38)27-25-23-20-12-10-8-6-4-2/h5,7,9 ,11,13-16,31-32H,3-4,6,8,10,12,17-30,36H2,1-2H3,(H,39,40)(H,41,42)/b7-5+,11-9+,1 4-13+,16-15+/t31-,32+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCC)=O)COC(CCCCCCC/C=C/C=C/C=C/C= C/CC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)