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Summary Geometry Related PDB entries

BJR

Summary

Name:	(4S,7R)-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-3,5,8-trioxa-4lambda~5~-phosphahexacosan-1-aminium
Formula:	C42 H85 N O8 P
Formal charge:	1
Formula weight:	763.1 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S,7R)-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-3,5,8-trioxa-4lambda~5~-phosphahexacosan-1-aminium
OpenEye OEToolkits	2.0.6	2-[[(2~{R})-3-hexadecanoyloxy-2-octadecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(C(COP(=O)(O)OCC[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCCC)=O
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-/m1/s1
InChIKey	InChI	1.03	PZNPLUBHRSSFHT-RRHRGVEJSA-O
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P](O)(=O)OCC[N+](C)(C)C
SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCCCCCC)CO[P](O)(=O)OCC[N+](C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
SMILES	OpenEye OEToolkits	2.0.6	CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C

227344

PDB entries from 2024-11-13

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