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	LMGP04010061
Common Name	PG(12:0/20:3(8Z,11Z,14Z))
Systematic Name	1-dodecanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-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	QBGFKZDVLYMWAB-IIYZHQPASA-N
InChI	InChI=1S/C38H69O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-38(42)4 8-36(34-47-49(43,44)46-32-35(40)31-39)33-45-37(41)29-27-25-23-21-12-10-8-6-4-2/h 11,13,15-16,18-19,35-36,39-40H,3-10,12,14,17,20-34H2,1-2H3,(H,43,44)/b13-11-,16- 15-,19-18-/t35-,36+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCC )=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 49 Rings 0 Aromatic Rings 0 Rotatable Bonds 37   van der Waals Molecular Volume 760.49 Topological Polar Surface Area 148.82 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 10   logP 11.10 Molar Refractivity 198.85