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	LMGP01019AFT
Common Name	PC(12:0/18:4(9E,11E,13E,15E))
Systematic Name	1-dodecanoyl-2-(9E,11E,13E,15E-octadecatetraenoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(30:4); PC(12:0_18:4)
Exact Mass	697.4683 (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	C38H68NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	Diacylglycerophosphocholines [GP0101]
PubChem Compound ID (CID)	-
InChIKey	MCSPWPZSZMSTCE-FNRFNIHLSA-N
InChI	InChI=1S/C38H68NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-38(41)47-36 (35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-15-13-11-9-7-2/h8,1 0,12,14,16-19,36H,6-7,9,11,13,15,20-35H2,1-5H3/b10-8+,14-12+,17-16+,19-18+/t36-/ m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C/C=C/C=C/C=C/CC)=O)COC(CCCC CCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)