GlcA4Me(a1-2)Xyl(b1-4)Xyl
PubChem CID: 91862375
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| Compound Synonyms | GlcA4Me(a1-2)Xyl(b1-4)Xyl, G02857LR |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2CC2CCCCC2)CC1 |
| Np Classifier Class | Disaccharides |
| Deep Smiles | CO[C@@H][C@H]O[C@@H][C@@H][C@H]6O))O))O[C@H][C@@H]OC[C@H][C@@H]6O))O))))O[C@@H]COC[C@@H][C@H]6O))O))O)))))))))))C=O)O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCCOC2OC2CCCOC2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 635.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H28O15 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCCOC2OC2CCCOC2)OC1 |
| Inchi Key | XZGRJCXNJVJWKJ-QPLJXEPGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | aldotriouronic-acid |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CO, COC, COC(C)O, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | GlcA4Me(a1-2)Xyl(b1-4)Xyl |
| Exact Mass | 472.143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.143 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 472.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C17H28O15/c1-27-11-8(21)10(23)16(32-13(11)14(24)25)31-12-6(19)4(18)2-29-17(12)30-5-3-28-15(26)9(22)7(5)20/h4-13,15-23,26H,2-3H2,1H3,(H,24,25)/t4-,5-,6+,7+,8-,9-,10-,11+,12-,13+,15?,16+,17+/m1/s1 |
| Smiles | CO[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1C(=O)O)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]3COC([C@@H]([C@H]3O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Anogeissus Latifolia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279