alpha-D-GALACTURONIC ACID
PubChem CID: 445929
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| Compound Synonyms | alpha-D-Galacturonic acid, alpha-D-galactopyranuronic acid, Galacturonan, galacturonate, Calcium pectate, Sodium pectate, pectate, 6294-16-2, D-Galacturonan, NSC-9248, UNII-CEP8I6411H, CEP8I6411H, Galactopyranuronic acid, alpha-D-, CHEBI:33885, (2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid, DTXSID60873878, .alpha.-D-Galactopyranuronic acid, Galactopyranuronic acid, .alpha.-D-, (2S,3R,4S,5R,6S)-3,4,5,6-Tetrahydroxytetrahydro-2H-pyran-2-carboxylic acid, .alpha.-D-Galacturonic acid, pectina, pectinas, pectine, pectines, Pectins, Pektine, Pektin, pectic substance, delta-galacturonan, delta-Galacturonate, delta-Galacturonic acid, ALPHA-D-GALACTURONIC ACID HYDRATE, bmse000228, D-Galacturonic acid (9CI), Alpha-delta-galacturonic acid, ?-D-GALACTURONIC ACID, Galacturonic acid, D- (8CI), SCHEMBL12468784, CHEBI:15446, CHEBI:17309, Alpha-delta-galactopyranuronic acid, DTXCID001012078, (1,4-alpha-D-Galacturonosyl)n+1, D-GALACTURONIC ACID alpha-FORM, DB03511, D-GALACTURONIC ACID .ALPHA.-FORM, G0010, NS00069868, D-GALACTURONIC ACID .ALPHA.-FORM [MI], EN300-6482676, Q27094449, (2S,3R,4S,5R,6S)-3,4,5,6-Tetrahydroxytetrahydro-2H-pyran-2-carboxylicacid, .ALPHA.-D-GALACTURONIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION) [DSC], alpha-D-GALACTURONIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION), alpha-D-galacturonic acid, D-galacturonic acid, galacturonic acid, ALPHA D-GALACTURONIC ACID |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Monosaccharides |
| Deep Smiles | O[C@H]O[C@H]C=O)O))[C@@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 205.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P06133, P22310, P16662, P22309, O60656, P19224 |
| Iupac Name | (2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.3 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O7 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AEMOLEFTQBMNLQ-BKBMJHBISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -0.043 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | -1.521 |
| Synonyms | Pectate, a-D-Galacturonate, a-D-Galacturonic acid, alpha-D-Galacturonate, Α-D-galacturonate, Α-D-galacturonic acid, alpha-delta-Galactopyranuronic acid, alpha-delta-Galacturonic acid, alpha-delta-Polygalacturonic acid, Calcium pectate, Calcium polygalacturonate, D-Galacturonan, D-Galacturonate, delta-Galacturonan, delta-Galacturonate, delta-Galacturonic acid, Galacturonan, Galacturonate, Poly(1,4-alpha-D-galacturonate), Poly(1,4-alpha-delta-galacturonate), Polygalacturonic acid, Sodium pectate, Sulfated polygalacturonic acid, Polygalacturonic acid, aluminum salt, Polygalacturonic acid, homopolymer sodium salt, Polygalacturonic acid, sulfated, Polygalacturonic acid, calcium salt, Polygalacturonic acid homopolymer, Homogalacturonan, Polygalacturonic acid, homopolymer (D)-isomer, Sodium polygalacturonate, Pectic acid, calcium pectate, homogalacturonan, pectine |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CO, CO[C@@H](C)O |
| Compound Name | alpha-D-GALACTURONIC ACID |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 194.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.043 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 194.14 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | 0.4965382 |
| Inchi | InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1 |
| Smiles | [C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Glucuronic acid derivatives |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Benincasa Hispida (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15161230 - 3. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Reference:ISBN:9788172361150 - 4. Outgoing r'ship
FOUND_INto/from Malus Pumila (Plant) Rel Props:Reference:ISBN:9780387706375 - 5. Outgoing r'ship
FOUND_INto/from Pinus Gerardiana (Plant) Rel Props:Reference:ISBN:9780387706375 - 6. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Reference:ISBN:9780387706375