Cetraric acid
PubChem CID: 5464155
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| Compound Synonyms | Cetraric acid, 489-49-6, 38E6XBV79E, Cetrarin, 9-Ethoxymethyl-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxodibenzo(b,e)(1,4)dioxepin-7-carboxylic acid, EINECS 207-697-2, UNII-38E6XBV79E, STICTIN, CETRARIC ACID [MI], 4-(ethoxymethyl)-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid, SCHEMBL2115376, DTXSID10197632, CHEBI:144134, SPLUKWYWJOQKMJ-UHFFFAOYSA-N, NS00022227, Q27256777, 11H-DIBENZO(B,E)(1,4)DIOXEPIN-7-CARBOXYLIC ACID, 9-(ETHOXYMETHYL)-4-FORMYL-3,8-DIHYDROXY-1,6-DIMETHYL-11-OXO-, ISOPHTHALALDEHYDIC ACID, 2-((3-CARBOXY-.ALPHA.5-ETHOXY-4,6-DIHYDROXY-2,5-XYLYL)OXY)-4-HYDROXY-6-METHYL-, .EPSILON.-LACTONE |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 637.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(ethoxymethyl)-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H18O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPLUKWYWJOQKMJ-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.563 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.448 |
| Compound Name | Cetraric acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.244907896551725 |
| Inchi | InChI=1S/C20H18O9/c1-4-27-7-11-15(23)14(19(24)25)9(3)16-18(11)29-20(26)13-8(2)5-12(22)10(6-21)17(13)28-16/h5-6,22-23H,4,7H2,1-3H3,(H,24,25) |
| Smiles | CCOCC1=C(C(=C(C2=C1OC(=O)C3=C(O2)C(=C(C=C3C)O)C=O)C)C(=O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calypogeia Integristipula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cirsium Brevistylum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Desmodium Oxyphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gentiana Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Putterlickia Verrucosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Vernonia Condensata (Plant) Rel Props:Source_db:cmaup_ingredients