ISDA: 9K6X

Structural Complex

Chemical ID: A1EET

IUPAC Name: [(2~{R})-3-[[(2~{S})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-oxidanyl-propyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate

Formal Charge: 0

Type: non-polymer

Physiochemical Descriptor:

Formula: C24 H45 O9 P

Molecular weight: 508.582

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 4

Rotatable Bonds: 28

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(2~{R})-3-[[(2~{S})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-oxidanyl-propyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h6-7,9-10,22-23,25-27H,2-5,8,11-21H2,1H3,(H,29,30)/b7-6-,10-9-/t22-,23+/m0/s1
InChIKey	InChI	1.06	VEEHTGYBVMTAAF-RFFZIGDUSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)OC[C@@H](O)CO
SMILES	CACTVS	3.385	CCCCCC=CCC=CCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)OC[CH](O)CO
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)O
SMILES	OpenEye OEToolkits	2.0.7	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O

Chemical Database Mapping