6-[2-[4-[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,6-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
PubChem CID: 3083252
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| Compound Synonyms | F-4-Mgx, 136366-18-2, Fuco-4-O-methylglucuronoxylan, L-Fuco-4-O-methyl-D-glucurono-D-xylan, 6-[2-[4-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,6-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid, beta-D-Xylopyranose, O-4-O-methyl-alpha-D-glucopyranuronosyl-(1-2)-O-beta-D-xylopyranosyl-(1-4)-O-(O-6-deoxy-alpha-L-galactopyranosyl-(1-2)-D-xylopyranosyl-(1-3))-, DTXSID60929344, 6-Deoxyhexopyranosyl-(1->2)pentopyranosyl-(1->3)-[4-O-methylhexopyranuronosyl-(1->2)pentopyranosyl-(1->4)]pentopyranose |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 352.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2CC2CCCCC2CC2CCCCC2CC2CCCCC2)CC1 |
| Np Classifier Class | Disaccharides, Polysaccharides |
| Deep Smiles | COCCOCCC6O))O))OCCOCCC6O))O))))OCCOCCC6OCOCCCC6OCOCC)CCC6O))O))O)))))))O))O)))))))O))O)))))))))))C=O)O |
| Heavy Atom Count | 51.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCCOC2OC2CCOCC2OC2OCCCC2OC2CCCCO2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[2-[4-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,6-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -8.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H46O23 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCCOC2OC2CCOCC2OC2OCCCC2OC2CCCCO2)OC1 |
| Inchi Key | DZWSEVGKERHGEZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | 4-o-methyl-glucuronoxylan, l-fuco-4-o-methyl-d-glucurono-d-xylan |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CO, COC, COC(C)O, COC(C)OC |
| Compound Name | 6-[2-[4-[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,6-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid |
| Exact Mass | 750.243 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 750.243 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 750.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C28H46O23/c1-6-10(31)13(34)15(36)25(46-6)49-21-12(33)8(30)4-45-28(21)48-18-9(5-43-24(41)17(18)38)47-27-20(11(32)7(29)3-44-27)50-26-16(37)14(35)19(42-2)22(51-26)23(39)40/h6-22,24-38,41H,3-5H2,1-2H3,(H,39,40) |
| Smiles | CC1C(C(C(C(O1)OC2C(C(COC2OC3C(COC(C3O)O)OC4C(C(C(CO4)O)O)OC5C(C(C(C(O5)C(=O)O)OC)O)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 Hyptis Suaveolens (Plant) Rel Props:Reference:ISBN:9788172362300 - 2. Outgoing r'ship
FOUND_INto/from Salix Alba (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279