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	LMGP04010648
Common Name	PG(20:5(5Z,8Z,11Z,14Z,17Z)/12:0)
Systematic Name	1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-dodecanoyl-sn-glycero-3-phospho-(1'- sn-glycerol)
Synonyms	PG(32:5); PG(12:0_20:5)
Exact Mass	712.4315 (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	C38H65O10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	Diacylglycerophosphoglycerols [GP0401]
PubChem Compound ID (CID)	-
InChIKey	SQGFYWDYSYFHGE-JKTDFKJZSA-N
InChI	InChI=1S/C38H65O10P/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 5,7,11,13,15-16,18-19,22-23,35-36,39-40H,3-4,6,8-10,12,14,17,20-21,24-34H2,1-2H3 ,(H,43,44)/b7-5-,13-11-,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\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 49 Rings 0 Aromatic Rings 0 Rotatable Bonds 35   van der Waals Molecular Volume 755.21 Topological Polar Surface Area 148.82 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 10   logP 10.65 Molar Refractivity 198.66