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	LMGP10010246
Common Name	PA(17:1(9Z)/12:0)
Systematic Name	1-(9Z-heptadecenoyl)-2-dodecanoyl-sn-glycero-3-phosphate
Synonyms	PA(29:1); PA(12:0_17:1)
Exact Mass	604.4104 (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	C32H61O8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Diacylglycerophosphates [GP1001]
PubChem Compound ID (CID)	-
InChIKey	WYXFBJBEYQGYKQ-QKLXQQGTSA-N
InChI	InChI=1S/C32H61O8P/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-31(33)38-28-30(29 -39-41(35,36)37)40-32(34)27-25-23-21-18-12-10-8-6-4-2/h14-15,30H,3-13,16-29H2,1- 2H3,(H2,35,36,37)/b15-14-/t30-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 41 Rings 0 Aromatic Rings 0 Rotatable Bonds 32   van der Waals Molecular Volume 644.39 Topological Polar Surface Area 119.36 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 8   logP 10.32 Molar Refractivity 166.73