52N

1,2-dioctanoyl phosphatidyl epi-inositol (3,4)-bisphosphate

Created:	2014-01-16
Last modified:	2014-04-16

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1 entries where 52N is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	96
Chiral Atom Count	7
Bond Count	96
Aromatic Bond Count	0

2D diagram of 52N

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Chemical Component Summary
Name	1,2-dioctanoyl phosphatidyl epi-inositol (3,4)-bisphosphate
Systematic Name (OpenEye OEToolkits)	[(2R)-2-octanoyloxy-3-[oxidanyl-[(1R,2S,3R,4R,5S,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate
Formula	C₂₅ H₄₉ O₁₉ P₃
Molecular Weight	746.566
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCC(OC(=O)CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)CCCCCCC
SMILES	CACTVS	3.385	CCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCCCCC
SMILES	OpenEye OEToolkits	1.7.6	CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC
Canonical SMILES	CACTVS	3.385	CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCC
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H]([C@H]([C@H]([C@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC
InChI	InChI	1.03	InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,20+,21-,22+,23-,24-,25+/m1/s1
InChIKey	InChI	1.03	XLNCEHRXXWQMPK-KWIFDMFUSA-N

Related Resource References

Resource Name	Reference
PubChem	73441659

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.