ISDA: 9HFK

Structural Complex

Chemical ID: A1INC

IUPAC Name: [(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-nonanoyloxy-propan-2-yl] (~{E})-octadec-9-enoate

Formal Charge: 0

Type: non-polymer

Physiochemical Descriptor:

Formula: C32 H62 N O8 P

Molecular weight: 619.810

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 2

Rotatable Bonds: 35

Heavy Atoms: 42

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-nonanoyloxy-propan-2-yl] (~{E})-octadec-9-enoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C32H62NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-32(35)41-30(29-40-42(36,37)39-27-26-33)28-38-31(34)24-22-20-10-8-6-4-2/h14-15,30H,3-13,16-29,33H2,1-2H3,(H,36,37)/b15-14+/t30-/m1/s1
InChIKey	InChI	1.06	XVECMFHEJYRVGN-AJJDXVGUSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)CO[P](O)(=O)OCCN
SMILES	CACTVS	3.385	CCCCCCCCC=CCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC)CO[P](O)(=O)OCCN
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP(=O)(O)OCCN
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)(O)OCCN