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	LMGP04019CEF
Common Name	PG(18:4(9E,11E,13E,15E)/12:0)
Systematic Name	1-(9E,11E,13E,15E-octadecatetraenoyl)-2-dodecanoyl-sn-glycero-3-phospho-(1'-sn- glycerol)
Synonyms	PG(30:4); PG(12:0_18:4)
Exact Mass	686.4159 (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	C36H63O10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	Diacylglycerophosphoglycerols [GP0401]
PubChem Compound ID (CID)	-
InChIKey	DOPPLNGKYIYEFI-DRLQRTTQSA-N
InChI	InChI=1S/C36H63O10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-35(39)43-31-3 4(32-45-47(41,42)44-30-33(38)29-37)46-36(40)28-26-24-22-19-12-10-8-6-4-2/h5,7,9, 11,13-16,33-34,37-38H,3-4,6,8,10,12,17-32H2,1-2H3,(H,41,42)/b7-5+,11-9+,14-13+,1 6-15+/t33-,34+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCC)=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)