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Summary Geometry Related PDB entries

PC7

Summary

Name:	(7S)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE
Synonyms:	PHOSPHATIDYLCHOLINE 1-PALMITOYL-2-STEAROYL-PC
Formula:	C42 H85 N O8 P
Formal charge:	1
Formula weight:	763.1 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(4R,7S)-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-9-oxo-3,5,8-trioxa-4-phosphahexacosan-1-aminium 4-oxide
OpenEye OEToolkits	1.5.0	2-[[(2S)-3-hexadecanoyloxy-2-octadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCCCC
SMILES_CANONICAL	CACTVS	3.341	CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](O)(=O)OCC[N+](C)(C)C
SMILES	CACTVS	3.341	CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCCCCCC)CO[P](O)(=O)OCC[N+](C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(O)OCC[N+](C)(C)C
SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI	InChI	1.03	InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/p+1/t40-/m0/s1
InChIKey	InChI	1.03	PZNPLUBHRSSFHT-FAIXQHPJSA-O

220760

PDB entries from 2024-06-05

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