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	LMGP02010684
Common Name	PE(18:3(6Z,9Z,12Z)/15:1(9Z))
Systematic Name	1-(6Z,9Z,12Z-octadecatrienoyl)-2-(9Z-pentadecenoyl)-sn-glycero-3- phosphoethanolamine
Synonyms	PE(33:4); PE(15:1_18:3)
Exact Mass	697.4683 (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	C38H68NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	Diacylglycerophosphoethanolamines [GP0201]
PubChem Compound ID (CID)	-
InChIKey	NFZKBEHYVRLMRV-JKPKFQOISA-N
InChI	InChI=1S/C38H68NO8P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-37(40)44-34-3 6(35-46-48(42,43)45-33-32-39)47-38(41)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h11- 14,17-18,21-22,36H,3-10,15-16,19-20,23-35,39H2,1-2H3,(H,42,43)/b13-11-,14-12-,18 -17-,22-21-/t36-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\CCCCC)=O)COC(CCCC/C=C\C/C=C\C/C=C\CCCCC )=O
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 36   van der Waals Molecular Volume 751.27 Topological Polar Surface Area 134.38 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 8   logP 11.59 Molar Refractivity 198.82