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M2Q : Summary
Code
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M2Q
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One-letter code
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X
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Molecule name
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(2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-6-[(3R,6S)-6-[(3S,8S,9R,10R,11S,13R,14S,17S)-3-[(2R,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-oxidanyl-heptan-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol
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Systematic names
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Formula
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C48 H82 O19
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Formal charge
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0
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Molecular weight
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963.153 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
C[CH](CC[CH](O[CH]1O[CH](CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O)C(C)(C)O)[CH]3CC[C]4(C)[CH]5CC=C6[CH](CC[CH](O[CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O)C6(C)C)[C]5(C)[CH](O)C[C]34C |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C3CCC4(C3(CC(C5(C4CC=C6C5CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@@H]3CC[C@@]4(C)[C@@H]5CC=C6[C@@H](CC[C@H](O[C@@H]7O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C6(C)C)[C@]5(C)[C@@H](O)C[C@]34C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)CO)O)O)O)O)O)O)[C@@H]3CC[C@@]4([C@@]3(C[C@@H]([C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@@H](O7)CO)O)O)O)C)O)C)C |
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IUPAC InChI | InChI=1S/C48H82O19/c1-21(9-13-31(45(4,5)61)67-43-40(60)37(57)34(54)27(65-43)20-62-41-38(58)35(55)32(52)25(18-49)63-41)22-15-16-46(6)28-12-10-23-24(48(28,8)29(51)17-47(22,46)7)11-14-30(44(23,2)3)66-42-39(59)36(56)33(53)26(19-50)64-42/h10,21-22,24-43,49-61H,9,11-20H2,1-8H3/t21-,22-,24+,25-,26-,27+,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,46-,47+,48-/m0/s1 |
IUPAC InChI key | KYVIPFHNYCKOMQ-YDYRNPCOSA-N |
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wwPDB Information |
Atom count
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149 (67 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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HETAIN
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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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2022-12-22
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Last modified at
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2024-05-24
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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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