Methyl Haematommate
PubChem CID: 591773
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| Compound Synonyms | Methyl haematommate, Methyl hematommate, 34874-90-3, Methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate, Methyl Beta-Orcinol Carboxylate, CHEMBL470649, Benzoic acid, 3-formyl-2,4-dihydroxy-6-methyl-, methyl ester, DTXSID60343723, Methyl haematomate, METHYL haematommic acid, Methyl b-orcinol carboxylate, MLS000697753, Methyl I2-orcinol carboxylate, Methyl b-orcinol carboxylic acid, DTXCID40294800, CHEBI:144173, Methyl I2-orcinol carboxylic acid, Methyl beta-orcinol carboxylic acid, BDBM50241521, SMR000470887, NS00134236, methyl 2,4-dihydroxy-3-formyl-6-methylbenzoate, methyl 3-formyl-2,4-dihydroxy-6-methyl-benzoate, Methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate #, Methyl 3-formyl-2,4-dihydroxy-6-methylbenzoic acid, Q63398814, 2,4-Dihydroxy-3-formyl-6-methylbenzoic acid methyl ester |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 252.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031, P39748, O75496, Q77YF9, Q9NUW8, Q03431, O00206 |
| Iupac Name | methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C10H10O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PXFMUVDLJWXOQM-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.155 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.518 |
| Compound Name | Methyl Haematommate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 210.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 210.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.494847 |
| Inchi | InChI=1S/C10H10O5/c1-5-3-7(12)6(4-11)9(13)8(5)10(14)15-2/h3-4,12-13H,1-2H3 |
| Smiles | CC1=CC(=C(C(=C1C(=O)OC)O)C=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Pectinatus (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Coffea Pseudozanguebariae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Fleischmannia Hymenophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Helleborus Niger (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pilosella Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Roystonea Regia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Solanum Coccineum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all