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SCG : Summary
Code
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SCG
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One-letter code
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X
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Molecule name
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Secologanin
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Synonyms
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METHYL (2S,3R,4S)-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-(2-OXOETHYL)-3-VINYL-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE
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Systematic names
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Formula
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C17 H24 O10
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Formal charge
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0
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Molecular weight
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388.366 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=CCC2C(C(=O)OC)=COC(OC1OC(C(O)C(O)C1O)CO)C2\C=C |
SMILES
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CACTVS |
3.341 |
COC(=O)C1=CO[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](C=C)[CH]1CC=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
COC(=O)C1=COC(C(C1CC=O)C=C)OC2C(C(C(C(O2)CO)O)O)O |
Canonical SMILES
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CACTVS |
3.341 |
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1CC=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC=O)C=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
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IUPAC InChI | InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1 |
IUPAC InChI key | CSKKDSFETGLMSB-NRZPKYKESA-N |
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wwPDB Information |
Atom count
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51 (27 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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2006-01-19
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Last modified at
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2020-07-17
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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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