ISDA: 9XXT

Structural Complex

Chemical ID: A1E1Q

IUPAC Name: (2~{S})-2-azanyl-3-[[(2~{R})-3-octadecanoyloxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid

Formal Charge: 0

Type: non-polymer

Physiochemical Descriptor:

Formula: C24 H48 N O9 P

Molecular weight: 525.613

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 4

Rotatable Bonds: 29

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{S})-2-azanyl-3-[[(2~{R})-3-octadecanoyloxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H48NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h21-22,26H,2-20,25H2,1H3,(H,28,29)(H,30,31)/t21-,22+/m1/s1
InChIKey	InChI	1.06	ZPDQFUYPBVXUKS-YADHBBJMSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)OC[C@H](N)C(O)=O
SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)OC[CH](N)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O

Chemical Database Mapping