ISDA: 1YP0

Structural Complex

Chemical ID: PEF

IUPAC Name: DI-PALMITOYL-3-SN-PHOSPHATIDYLETHANOLAMINE

Formal Charge: 0

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C37 H74 N O8 P

Molecular weight: 691.959

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 2

Rotatable Bonds: 41

Heavy Atoms: 47

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	(2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}propane-1,2-diyl dihexadecanoate
OpenEye OEToolkits	1.5.0	[(2R)-1-(2-aminoethoxy-hydroxy-phosphoryl)oxy-3-hexadecanoyloxy-propan-2-yl] hexadecanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCN)O)CCCCCCCCCCCCCCC
SMILES_CANONICAL	CACTVS	3.341	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC
SMILES	CACTVS	3.341	CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC
SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC
InChI	InChI	1.03	InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1
InChIKey	InChI	1.03	SLKDGVPOSSLUAI-PGUFJCEWSA-N

Chemical Database Mapping