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- ChemComp-DGG: 1-[GLYCEROLYLPHOSPHONYL]-2-[8-(2-HEXYL-CYCLOPROPYL)-OCTANAL-1-YL]... -

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Basic information

EntryDatabase: PDB chemical components / ID: DGG
NameName: 1-[glycerolylphosphonyl]-2-[8-(2-hexyl-cyclopropyl)-octanal-1-yl]-3-[hexadecanal-1-yl]-glycerol

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Chemical information

Composition
Formula: C39H75O10P / Number of atoms: 125 / Formula weight: 734.981 / Formal charge: 0
Others

1cqx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DGG / Model coordinates PDB-ID: 1CQX
History
Create componentAug 19, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / 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(O)CO)OCC(OC(=O)CCCCCCCC1CC1CCCCCC)COC(=O)CCCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC(O)CO)OC(=O)CCCCCCC[CH]1C[CH]1CCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC1CC1CCCCCC

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCC(O)CO)OC(=O)CCCCCCC[C@H]1C[C@H]1CCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](CO)O)OC(=O)CCCCCCC[C@H]1C[C@H]1CCCCCC

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InChI

InChI 1.03InChI=1S/C39H75O10P/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-27-38(42)46-32-37(33-48-50(44,45)47-31-36(41)30-40)49-39(43)28-24-20-17-18-22-26-35-29-34(35)25-21-8-6-4-2/h34-37,40-41H,3-33H2,1-2H3,(H,44,45)/t34-,35+,36?,37-/m1/s1

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InChIKey

InChI 1.03JWIOKCJPLNKYBQ-JIZALCTLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-3-{[(S)-(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}-2-({8-[(1S,2R)-2-hexylcyclopropyl]octanoyl}oxy)propyl hexadecanoate
OpenEye OEToolkits 1.5.0[(2R)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[8-[(1S,2R)-2-hexylcyclopropyl]octanoyloxy]propyl] hexadecanoate

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PDB entries

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Homodimeric reaction center of H. modesticaldum

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