ISDA: 5KYM

Structural Complex

Chemical ID: HGX

IUPAC Name: 1-HEPTADECANOYL-2-TRIDECANOYL-3-GLYCEROL-PHOSPHONYL CHOLINE

Formal Charge: 1

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C38 H77 N O8 P

Molecular weight: 706.994

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 1

Rotatable Bonds: 42

Heavy Atoms: 48

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	(7R)-4-hydroxy-N,N,N-trimethyl-9-oxo-7-[(tridecanoyloxy)methyl]-3,5,8-trioxa-4-phosphapentacosan-1-aminium 4-oxide
OpenEye OEToolkits	1.5.0	2-[[(2R)-2-heptadecanoyloxy-3-tridecanoyloxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OCC(OC(=O)CCCCCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCC
SMILES_CANONICAL	CACTVS	3.341	CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)CO[P](O)(=O)OCC[N+](C)(C)C
SMILES	CACTVS	3.341	CCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCCC)CO[P](O)(=O)OCC[N+](C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C
SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI	InChI	1.03	InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3/p+1/t36-/m1/s1
InChIKey	InChI	1.03	AZEAMUNCULVBPK-PSXMRANNSA-O

Chemical Database Mapping

Database	Reference ID
PubChem	5313066
SureChEMBL	26641729