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	LMGP10020050
Common Name	PA(O-20:0/17:1(9Z))
Systematic Name	1-eicosyl-2-(9Z-heptadecenoyl)-sn-glycero-3-phosphate
Synonyms	PA(O-37:1); PA(O-20:0/17:1)
Exact Mass	702.5563 (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	C40H79O7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	1-alkyl,2-acylglycerophosphates [GP1002]
PubChem Compound ID (CID)	-
InChIKey	HNBYWIHGTVSWNC-MGIDVFSBSA-N
InChI	InChI=1S/C40H79O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-45-37 -39(38-46-48(42,43)44)47-40(41)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h16,1 8,39H,3-15,17,19-38H2,1-2H3,(H2,42,43,44)/b18-16-/t39-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCC/C=C\CCCCCCC)=O)COCCCCCCCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 48 Rings 0 Aromatic Rings 0 Rotatable Bonds 40   van der Waals Molecular Volume 776.64 Topological Polar Surface Area 102.29 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 7   logP 14.19 Molar Refractivity 204.02