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- ChemComp-MYY: (2R)-3-(PHOSPHONOOXY)-2-(TETRADECANOYLOXY)PROPYL PALMITATE -

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Basic information

EntryDatabase: PDB chemical components / ID: MYY
NameName: (2R)-3-(phosphonooxy)-2-(tetradecanoyloxy)propyl palmitate

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Chemical information

Composition
Formula: C33H65O8P / Number of atoms: 107 / Formula weight: 620.838 / Formal charge: 0
Others

1un8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MYY / Model coordinates PDB-ID: 1UN8
History
Create componentSep 8, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=P(O)(OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)O
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(O)=O)OC(=O)CCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC

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InChI

InChI 1.03InChI=1S/C33H65O8P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(34)39-29-31(30-40-42(36,37)38)41-33(35)28-26-24-22-20-17-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H2,36,37,38)/t31-/m1/s1

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InChIKey

InChI 1.03GLOXZZHEZYKXNV-WJOKGBTCSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-3-(phosphonooxy)-2-(tetradecanoyloxy)propyl hexadecanoate
OpenEye OEToolkits 1.5.0[(2R)-3-phosphonooxy-2-tetradecanoyloxy-propyl] hexadecanoate

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PDB entries

Showing all 5 items

PDB-1un8:
Crystal structure of the dihydroxyacetone kinase of C. freundii (native form)

PDB-3o32:
Crystal Structure of 4-Chlorocatechol Dioxygenase from Rhodococcus opacus 1CP in complex with 3,5-dichlorocatechol

PDB-3o5u:
Crystal Structure of 4-Chlorocatechol Dioxygenase from Rhodococcus opacus 1CP in complex with protocatechuate

PDB-3o6j:
Crystal Structure of 4-Chlorocatechol Dioxygenase from Rhodococcus opacus 1CP in complex with hydroxyquinol

PDB-3o6r:
Crystal Structure of 4-Chlorocatechol Dioxygenase from Rhodococcus opacus 1CP in complex with pyrogallol

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