Melezitose
PubChem CID: 92817
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| Compound Synonyms | Melezitose, D-(+)-Melezitose, 597-12-6, Melizitose, D-Melezitose, Melicitose, (+)-Melezitose, UNII-T4T25QN29L, CHEBI:6731, T4T25QN29L, MELEZITOSE [MI], NSC 2080, EINECS 209-894-9, MELEZITOSE, (+)-, AI3-19426, DTXSID20883458, NSC-2080, (2R,3R,4S,5S,6R)-2-{[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol, (+)-Melezitose, D-Melezitose, (2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, alpha-D-glucopyranosyl-(1->3)-beta-D-fructofuranosyl alpha-D-glucopyranoside, O-alpha-D-glucopyranosyl-(1,3)-beta-D-fructofuranosyl-alpha-D-glucopyranoside, .alpha.-D-Glucopyranoside, O-.alpha.-D-glucopyranosyl-(1->3)-.beta.-D-fructofuranosyl, alpha-D-Glucopyranoside, O-alpha-D-glucopyranosyl-(1->3)-beta-D-fructofuranosyl, O-.ALPHA.-D-GLUCOPYRANOSYL-(1->3)-.BETA.-D-FRUCTOFURANOSYL-.ALPHA.-D-GLUCOPYRANOSIDE, (2R,3R,4S,5S,6R)-2-(((2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)oxolan-3-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol, SCHEMBL131977, CHEMBL386007, .alpha.-D-Glucopyranoside, O-.alpha.-D-glucopyranosyl-(1.->.3)-.beta.-D-fructofuranosyl, .alpha.-D-Glucopyranoside, O-.alpha.-D-glucopyranosyl-(13)-.beta.-D-fructofuranosyl, Glucopyranoside, O-.alpha.-D-glucopyranosyl-(1->3)-.beta.-D-fructofuranosyl, .alpha.-D-, QWIZNVHXZXRPDR-WSCXOGSTSA-N, DTXCID401022988, (2R,3R,4S,5S,6R)-2-((2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxolan-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol, HY-N2340, s5142, AKOS015955765, CCG-269726, CS-6328, AS-56726, DA-65327, M0049, NS00014989, C08243, C75789, Q418842, 58079E13-F3CD-4185-B028-4BD36A97D4D3, O-a-D-Glucopyranosyl-(1-3)-b-D-fructofuranosyl-a-D-glucopyranoside, .alpha.-D-Glucopyranoside, O-.alpha.-D-glucopyranosyl-(1-3)-.beta.-D-fructofuranosyl-, alpha-D-Glucopyranoside, O-alpha-D-glucopyranosyl-(1.->.3)-beta-D-fructofuranosyl, alpha-D-Glucopyranoside, O-alpha-D-glucopyranosyl-(1.fwdarw.3)-beta-D-fructofuranosyl, alpha-D-Glucopyranoside, O-alpha-D-glucopyranosyl-(13)-beta-D-fructofuranosyl, Glucopyranoside, O-alpha-D-glucopyranosyl-(1->3)-beta-D-fructofuranosyl, alpha-D-, O-alpha-D-Glucopyranosyl-(1->3)-beta-D-fructofuranosyl-alpha-D-glucopyranoside, O-alpha-D-glucopyranosyl-(1-3)-beta-D-fructofuranosyl-alpha-D-glucopyranoside, (2R,2'R,3S,3'S,4S,4'S,5R,5'R,6R,6'R)-6,6'-((2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2,3-diyl)bis(oxy)bis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol), (2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol, Melezitose (6CI,8CI), O-a-D-Glucopyranosyl-(1?3)-ss-D-fructofuranosyl a-D-glucopyranoside, (+)-Melezitose, D-(+)-Melezitose, D-Melezitose |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 269.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC2CC2CCCCC2)CC1 |
| Np Classifier Class | Disaccharides, Polysaccharides |
| Deep Smiles | OC[C@H]O[C@H]O[C@H][C@H]O)[C@H]O[C@@]5CO))O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))CO))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCOC2OC2CCCCO2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 655.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Uniprot Id | Q9Y6L6, Q9NPD5 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -5.8 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H32O16 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCOC2OC2CCCCO2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QWIZNVHXZXRPDR-WSCXOGSTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.434 |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Logd | -3.496 |
| Synonyms | Melizitose, O-alpha-D-Glucopyranosyl-(1-3)-beta-D-fructofuranosyl-alpha-D-glucopyranoside, O-a-D-Glucopyranosyl-(1-3)-b-D-fructofuranosyl-a-D-glucopyranoside, O-Α-D-glucopyranosyl-(1-3)-β-D-fructofuranosyl-α-D-glucopyranoside, D-(+)-Melezitose, D-Melezitose, Melicitose, O alpha-D-Glucopyranosyl-(1,3)-O beta-D-fructofuranosyl-(2,1) alpha-D-glucopyranoside, melizitose |
| Esol Class | Highly soluble |
| Functional Groups | CO, CO[C@H](C)OC, C[C@](C)(OC)O[C@H](C)OC |
| Compound Name | Melezitose |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 504.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | 1.2459843999999993 |
| Inchi | InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1 |
| Smiles | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Oligosaccharides |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Alhagi Maurorum (Plant) Rel Props:Reference:ISBN:9781514271186; The Unani Pharmacopoeia of India Part-1 Volume-6 - 2. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all