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3PE : Summary
Code
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3PE
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One-letter code
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X
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Molecule name
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1,2-Distearoyl-sn-glycerophosphoethanolamine
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Systematic names
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Formula
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C41 H82 N O8 P
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Formal charge
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0
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Molecular weight
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748.065 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
NCCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC |
SMILES
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CACTVS |
3.385 |
CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC |
Canonical SMILES
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CACTVS |
3.385 |
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC |
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IUPAC InChI | 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 |
IUPAC InChI key | LVNGJLRDBYCPGB-LDLOPFEMSA-N |
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wwPDB Information |
Atom count
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133 (51 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2003-07-09
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Last modified at
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2021-05-26
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Status
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Released
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Obsoleted
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Not Assigned
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