ISDA: 7CNY

Structural Complex

Chemical ID: G8C

IUPAC Name: 1,2-Dioctanoyl-SN-Glycero-3-Phosphoethanolamine

Formal Charge: 0

Type: non-polymer

Physiochemical Descriptor:

Formula: C21 H42 N O8 P

Molecular weight: 467.534

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 2

Rotatable Bonds: 25

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-octanoyloxy-propyl] octanoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H42NO8P/c1-3-5-7-9-11-13-20(23)27-17-19(18-29-31(25,26)28-16-15-22)30-21(24)14-12-10-8-6-4-2/h19H,3-18,22H2,1-2H3,(H,25,26)/t19-/m1/s1
InChIKey	InChI	1.03	UNACBKDVIYEXSL-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC
SMILES	CACTVS	3.385	CCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC

Chemical Database Mapping