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	LMGP04010210
Common Name	PG(16:1(9Z)/17:2(9Z,12Z))
Systematic Name	1-(9Z-hexadecenoyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phospho-(1'-sn- glycerol)
Synonyms	PG(33:3); PG(16:1_17:2)
Exact Mass	730.4785 (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	C39H71O10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	Diacylglycerophosphoglycerols [GP0401]
PubChem Compound ID (CID)	-
InChIKey	QRCMJMWRUPTXIC-APSJYFHLSA-N
InChI	InChI=1S/C39H71O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(43)49-37(35-4 8-50(44,45)47-33-36(41)32-40)34-46-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4- 2/h9,11,14-17,36-37,40-41H,3-8,10,12-13,18-35H2,1-2H3,(H,44,45)/b11-9-,16-14-,17 -15-/t36-,37+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COC(CCCCCCC/C=C\CCCCC C)=O)(=O)O
MS Spectra	View MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 50 Rings 0 Aromatic Rings 0 Rotatable Bonds 38   van der Waals Molecular Volume 777.79 Topological Polar Surface Area 148.82 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 10   logP 11.49 Molar Refractivity 203.47