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Summary Geometry Related PDB entries

XP5

Summary

Name:	(4S,7R)-7-(heptanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphahexadecan-1-aminium 4-oxide
Formula:	C22 H45 N O8 P
Formal charge:	1
Formula weight:	482.568 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(4S,7R)-7-(heptanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphahexadecan-1-aminium 4-oxide
OpenEye OEToolkits	1.5.0	2-[[(2R)-2,3-di(heptanoyloxy)propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OCC(OC(=O)CCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCC
SMILES_CANONICAL	CACTVS	3.341	CCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC
SMILES	CACTVS	3.341	CCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC
SMILES	OpenEye OEToolkits	1.5.0	CCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC
InChI	InChI	1.03	InChI=1S/C22H44NO8P/c1-6-8-10-12-14-21(24)28-18-20(31-22(25)15-13-11-9-7-2)19-30-32(26,27)29-17-16-23(3,4)5/h20H,6-19H2,1-5H3/p+1/t20-/m1/s1
InChIKey	InChI	1.03	RBFSPQDASPEAID-HXUWFJFHSA-O

248942

PDB entries from 2026-02-11

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