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AGH : Summary
Code
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AGH
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One-letter code
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X
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Molecule name
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N-{(1S,2R,3S)-1-[(ALPHA-D-GALACTOPYRANOSYLOXY)METHYL]-2,3-DIHYDROXYHEPTADECYL}HEXACOSANAMIDE
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Systematic names
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Formula
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C50 H99 N O9
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Formal charge
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0
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Molecular weight
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858.322 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC |
SMILES
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CACTVS |
3.341 |
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCCCCCCCCCC)O)O |
Canonical SMILES
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CACTVS |
3.341 |
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O |
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IUPAC InChI | InChI=1S/C50H99NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(54)51-42(41-59-50-49(58)48(57)47(56)44(40-52)60-50)46(55)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-53,55-58H,3-41H2,1-2H3,(H,51,54)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1 |
IUPAC InChI key | VQFKFAKEUMHBLV-BYSUZVQFSA-N |
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wwPDB Information |
Atom count
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159 (60 without Hydrogen)
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Polymer type
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Saccharide
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Type description
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D-SACCHARIDE
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Type code
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ATOMS
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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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2005-06-06
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Last modified at
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2011-06-04
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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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