ISDA: 8PDA

Structural Complex

Chemical ID: PX6

IUPAC Name: 1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHATE

Formal Charge: -1

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C35 H68 O8 P

Molecular weight: 647.883

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 1

Rotatable Bonds: 37

Heavy Atoms: 44

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	(2R)-2,3-bis(hexadecanoyloxy)propyl hydrogen phosphate
OpenEye OEToolkits	1.5.0	[(2R)-2,3-di(hexadecanoyloxy)propyl] hydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P([O-])(O)OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
SMILES_CANONICAL	CACTVS	3.341	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)([O-])=O)OC(=O)CCCCCCCCCCCCCCC
SMILES	CACTVS	3.341	CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)([O-])=O)OC(=O)CCCCCCCCCCCCCCC
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)[O-])OC(=O)CCCCCCCCCCCCCCC
SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)[O-])OC(=O)CCCCCCCCCCCCCCC
InChI	InChI	1.03	InChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)/p-1/t33-/m1/s1
InChIKey	InChI	1.03	PORPENFLTBBHSG-MGBGTMOVSA-M

Chemical Database Mapping

Database	Reference ID
PubChem	49867543