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Summary Geometry Related PDB entries

8JY

Summary

Name:	[2-[[(2~{R})-2-hexanoyloxy-3-[(~{E})-hex-3-enoxy]propoxy]-oxidanyl-phosphoryl]oxy-3,4,5,6-tetrakis(oxidanyl)phenyl] (2~{E},4~{E})-hepta-2,4-dienoate
Formula:	C28 H47 O13 P
Formal charge:	0
Formula weight:	622.639 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[2-[[(2~{R})-2-hexanoyloxy-3-hexoxy-propoxy]-oxidanyl-phosphoryl]oxy-3,4,5,6-tetrakis(oxidanyl)phenyl] heptanoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C28H47O13P/c1-4-7-10-13-16-22(30)40-27-25(33)23(31)24(32)26(34)28(27)41-42(35,36)38-19-20(18-37-17-14-11-8-5-2)39-21(29)15-12-9-6-3/h20,31-34H,4-19H2,1-3H3,(H,35,36)/t20-/m1/s1
InChIKey	InChI	1.03	JZBYPPGRAPDSFI-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCOC[C@H](CO[P](O)(=O)Oc1c(O)c(O)c(O)c(O)c1OC(=O)CCCCCC)OC(=O)CCCCC
SMILES	CACTVS	3.385	CCCCCCOC[CH](CO[P](O)(=O)Oc1c(O)c(O)c(O)c(O)c1OC(=O)CCCCCC)OC(=O)CCCCC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCC(=O)Oc1c(c(c(c(c1OP(=O)(O)OC[C@@H](COCCCCCC)OC(=O)CCCCC)O)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCC(=O)Oc1c(c(c(c(c1OP(=O)(O)OCC(COCCCCCC)OC(=O)CCCCC)O)O)O)O

227344

數據於2024-11-13公開中

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