Coumalic acid
PubChem CID: 68141
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| Compound Synonyms | Coumalic acid, 500-05-0, 2-Oxo-2H-pyran-5-carboxylic acid, Cumalic acid, 6-oxopyran-3-carboxylic acid, 2H-Pyran-5-carboxylic acid, 2-oxo-, 2-Oxopyran-5-carboxylic acid, .alpha.-Pyrone-5-carboxylic acid, 2-Pyrone-5-carboxylic acid, alpha-Pyrone-5-carboxylic acid, OB1JPY343G, EINECS 207-899-0, MFCD00006644, NSC 22978, NSC-22978, 2-Oxo-1,2H-pyran-5-carboxylic acid, COUMALIC ACID [MI], DTXSID60870569, 2-Pentenedioic acid, 4-(hydroxymethylene)-, delta-lactone, 2-Pentenedioic acid, 4-(hydroxymethylene)-, .delta.-lactone, 2-OXO-1(2H)-PYRAN-5-CARBOXYLIC ACID, Coumalicacid, GLUTACONIC ACID, 4-(HYDROXYMETHYLENE)-, .DELTA.-LACTONE, UNII-OB1JPY343G, Coumalic acid, 97%, 2Oxopyran5carboxylic acid, alphaPyrone5carboxylic acid, 2Oxo2Hpyran5carboxylic acid, SCHEMBL258740, 2HPyran5carboxylic acid, 2oxo, 6-oxo-pyran-3-carboxylic acid, CHEMBL216734, DTXCID20818280, .alpha.-Pyrone-3-carboxylic acid, CHEBI:180952, ALBB-033465, NSC22978, BBL009090, STK329418, 2-Oxo-2H-pyran-5-carboxylic acid #, 2-Pentenedioic acid, .delta.-lactone, AKOS000119258, SB40457, NCGC00336326-01, 1ST40242, AS-17705, BP-12397, HY-32004, SY020314, DB-051716, CS-0001427, NS00043036, EN300-19035, AB00990923-01, AB00990923-03, 2Pentenedioic acid, 4(hydroxymethylene), deltalactone, Q19903002, F2170-0001, Z104472302, GLUTACONIC ACID, 4-(HYDROXYMETHYLENE)-, DELTA-LACTONE, 207-899-0 |
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| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 236.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-oxopyran-3-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C6H4O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ORGPJDKNYMVLFL-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -4.49 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.061 |
| Compound Name | Coumalic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 140.011 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 140.011 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 140.09 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.8790172 |
| Inchi | InChI=1S/C6H4O4/c7-5-2-1-4(3-10-5)6(8)9/h1-3H,(H,8,9) |
| Smiles | C1=CC(=O)OC=C1C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients