3PE

1,2-Distearoyl-sn-glycerophosphoethanolamine

Created:	2003-07-09
Last modified:	2021-05-26

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349 entries where 3PE is found as a standalone ligand11 entries where 3PE is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	133
Chiral Atom Count	1
Bond Count	132
Aromatic Bond Count	0

2D diagram of 3PE

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Chemical Component Summary
Name	1,2-Distearoyl-sn-glycerophosphoethanolamine
Synonyms	3-SN-PHOSPHATIDYLETHANOLAMINE; 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE
Systematic Name (OpenEye OEToolkits)	[(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-octadecanoyloxy-propyl] octadecanoate
Formula	C₄₁ H₈₂ N O₈ P
Molecular Weight	748.065
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NCCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
Canonical SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
InChI	InChI	1.03	InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1
InChIKey	InChI	1.03	LVNGJLRDBYCPGB-LDLOPFEMSA-N

Related Resource References

Resource Name	Reference
PubChem	447078, 15061530
ChEBI	CHEBI:47766, CHEBI:39934

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