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Summary Geometry Related PDB entries

6F6

Summary

Name:	(4S,7R)-4-hydroxy-N,N,N-trimethyl-7-(octadecanoyloxy)-4,10-dioxo-3,5,9-trioxa-4lambda~5~-phosphaheptacosan-1-aminium
Formula:	C44 H89 N O8 P
Formal charge:	1
Formula weight:	791.153 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S,7R)-4-hydroxy-N,N,N-trimethyl-7-(octadecanoyloxy)-4,10-dioxo-3,5,9-trioxa-4lambda~5~-phosphaheptacosan-1-aminium
OpenEye OEToolkits	2.0.4	2-[[(2~{R})-2,3-di(octadecanoyloxy)propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(OCC[N+](C)(C)C)OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
InChI	InChI	1.03	InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/p+1/t42-/m1/s1
InChIKey	InChI	1.03	NRJAVPSFFCBXDT-HUESYALOSA-O
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
SMILES	OpenEye OEToolkits	2.0.4	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC

249697

PDB entries from 2026-02-25

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