English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

6O8

Summary

Name:	(4R,7S)-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-7-[(pentanoyloxy)methyl]-3,5,8-trioxa-4lambda~5~-phosphatetradecan-1-aminium
Formula:	C19 H39 N O8 P
Formal charge:	1
Formula weight:	440.489 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R,7S)-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-7-[(pentanoyloxy)methyl]-3,5,8-trioxa-4lambda~5~-phosphatetradecan-1-aminium
OpenEye OEToolkits	2.0.4	2-[[(2~{S})-2-hexanoyloxy-3-pentanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCCCC(OCC(OC(=O)CCCCC)COP(OCC[N+](C)(C)C)(O)=O)=O
InChI	InChI	1.03	InChI=1S/C19H38NO8P/c1-6-8-10-12-19(22)28-17(15-25-18(21)11-9-7-2)16-27-29(23,24)26-14-13-20(3,4)5/h17H,6-16H2,1-5H3/p+1/t17-/m0/s1
InChIKey	InChI	1.03	IZTOQGOABQJQQN-KRWDZBQOSA-O
SMILES_CANONICAL	CACTVS	3.385	CCCCCC(=O)O[C@@H](COC(=O)CCCC)CO[P](O)(=O)OCC[N+](C)(C)C
SMILES	CACTVS	3.385	CCCCCC(=O)O[CH](COC(=O)CCCC)CO[P](O)(=O)OCC[N+](C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CCCCCC(=O)O[C@@H](COC(=O)CCCC)COP(=O)(O)OCC[N+](C)(C)C
SMILES	OpenEye OEToolkits	2.0.4	CCCCCC(=O)OC(COC(=O)CCCC)COP(=O)(O)OCC[N+](C)(C)C

222415

数据于2024-07-10公开中

PDB statistics

PDBj update info

Contact PDBj

numon