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	LMGP04019CY6
Common Name	PG(20:3(5Z,8Z,11Z)/12:0)
Systematic Name	1-(5Z,8Z,11Z-eicosatrienoyl)-2-dodecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(32:3); PG(12:0_20:3)
Exact Mass	716.4628 (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	C38H69O10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	Diacylglycerophosphoglycerols [GP0401]
PubChem Compound ID (CID)	-
InChIKey	YPUQHXCTPLJMDO-AEFBPVOSSA-N
InChI	InChI=1S/C38H69O10P/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 15-16,18-19,22-23,35-36,39-40H,3-14,17,20-21,24-34H2,1-2H3,(H,43,44)/b16-15-,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\CCCCCCCC )=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)