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	LMGP04019C3S
Common Name	PG(20:4(5E,8E,11E,14E)/12:0)
Systematic Name	1-(5E,8E,11E,14E-eicosatetraenoyl)-2-dodecanoyl-sn-glycero-3-phospho-(1'-sn- glycerol)
Synonyms	PG(32:4); PG(12:0_20:4)
Exact Mass	714.4472 (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	C38H67O10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	Diacylglycerophosphoglycerols [GP0401]
PubChem Compound ID (CID)	-
InChIKey	CKXHFYOKMLTYAT-FYLAQTNSSA-N
InChI	InChI=1S/C38H67O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-37(41)4 5-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-21-12-10-8-6-4-2/h 11,13,15-16,18-19,22-23,35-36,39-40H,3-10,12,14,17,20-21,24-34H2,1-2H3,(H,43,44) /b13-11+,16-15+,19-18+,23-22+/t35-,36+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCC/C=C/C/C=C/C/C=C/C/C=C/CC CCC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)