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- ChemComp-GGD: NONADEC-10-ENOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: GGD
NameName: nonadec-10-enoic acid / Synonyms: GLUCOSYL-GALACTOSYL DIACYL-GLYCEROL

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Chemical information

Composition
Formula: C52H94O15 / Number of atoms: 161 / Formula weight: 959.294 / Formal charge: 0
Others

1m3x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GGD / Model coordinates PDB-ID: 1M3X
History
Create componentJul 25, 2002
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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=C(OCC(OC(=O)CCCCCCCC/C=C/CCCCCCCC)COC2OC(CO)C(O)C(OC1OC(C(O)C(O)C1O)CO)C2O)CCCCCCC/C=C/CCCCCCCC
CACTVS 3.341CCCCCCCCC=CCCCCCCCCC(=O)O[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH]1O)COC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCC=CCCCCCCCCC(=O)OC(COC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)COC(=O)CCCCCCCC=CCCCCCCCC

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SMILES CANONICAL

CACTVS 3.341CCCCCCCC/C=C/CCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)COC(=O)CCCCCCC\C=C\CCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCC=CCCCCCCCCC(=O)OC(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)COC(=O)CCCCCCCC=CCCCCCCCC

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InChI

InChI 1.03InChI=1S/C52H94O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44(56)64-40(38-62-43(55)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)39-63-51-49(61)50(46(58)42(37-54)65-51)67-52-48(60)47(59)45(57)41(36-53)66-52/h17-20,40-42,45-54,57-61H,3-16,21-39H2,1-2H3/b19-17+,20-18+/t40?,41-,42-,45-,46+,47+,48-,49-,50+,51-,52+/m1/s1

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InChIKey

InChI 1.03OGKQOSUHVSQNSH-IQXSWRQFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S)-2-[(3-O-beta-D-glucopyranosyl-beta-D-galactopyranosyl)oxy]-1-{[(9E)-octadec-9-enoyloxy]methyl}ethyl (10E)-nonadec-10-enoate
OpenEye OEToolkits 1.5.0[1-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-3-octadec-9-enoyloxy-propan-2-yl] nonadec-10-enoate

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PDB entries

Showing all 6 items

PDB-1m3x:
Photosynthetic Reaction Center From Rhodobacter Sphaeroides

PDB-2j8c:
X-ray high resolution structure of the photosynthetic reaction center from Rb. sphaeroides at pH 8 in the neutral state

PDB-4in6:
(M)L214A mutant of the Rhodobacter sphaeroides Reaction Center

PDB-4in7:
(M)L214N mutant of the Rhodobacter sphaeroides Reaction Center

PDB-4n7k:
Zinc Substituted Reaction Center of the Rhodobacter sphaeroides

PDB-4n7l:
Zinc Substituted Reaction Center M(L214H) Variant of Rhodobacter sphaeroides

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