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	LMGP04010817
Common Name	PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/12:0)
Systematic Name	1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-dodecanoyl-sn-glycero-3-phospho- (1'-sn-glycerol)
Synonyms	PG(34:6); PG(12:0_22:6)
Exact Mass	738.4472 (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	C40H67O10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	Diacylglycerophosphoglycerols [GP0401]
PubChem Compound ID (CID)	-
InChIKey	BTHABFDJGFMGDD-HLXMLSEHSA-N
InChI	InChI=1S/C40H67O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-31-3 9(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-23-12-10-8-6 -4-2/h5,7,11,13,15-16,18-19,21-22,25,27,37-38,41-42H,3-4,6,8-10,12,14,17,20,23-2 4,26,28-36H2,1-2H3,(H,45,46)/b7-5-,13-11-,16-15-,19-18-,22-21-,27-25-/t37-,38+/m 0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C/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)
Calculated physicochemical properties (?):
Heavy Atoms 51 Rings 0 Aromatic Rings 0 Rotatable Bonds 36   van der Waals Molecular Volume 787.17 Topological Polar Surface Area 148.82 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 10   logP 11.21 Molar Refractivity 207.80