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	LMGP04010248
Common Name	PG(17:1(9Z)/12:0)
Systematic Name	1-(9Z-heptadecenoyl)-2-dodecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(29:1); PG(12:0_17:1)
Exact Mass	678.4472 (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	C35H67O10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	Diacylglycerophosphoglycerols [GP0401]
PubChem Compound ID (CID)	-
InChIKey	SHRYRNCVQRNJPI-RLBUSSPDSA-N
InChI	InChI=1S/C35H67O10P/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-34(38)42-30-33(3 1-44-46(40,41)43-29-32(37)28-36)45-35(39)27-25-23-21-18-12-10-8-6-4-2/h14-15,32- 33,36-37H,3-13,16-31H2,1-2H3,(H,40,41)/b15-14-/t32-,33+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 46 Rings 0 Aromatic Rings 0 Rotatable Bonds 36   van der Waals Molecular Volume 713.87 Topological Polar Surface Area 148.82 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 10   logP 10.38 Molar Refractivity 185.19