4-Hydroxy-3-methoxy-mandelic acid
PubChem CID: 736172
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| Compound Synonyms | Vanilmandelic acid, L-(+)-, (+)-Vanilmandelic acid, 13244-77-4, T9EAH8NHTC, UNII-T9EAH8NHTC, Vanilmandelic acid L-form [MI], (2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid, (S)-4-Hydroxy-3-methoxymandelic acid, L-(+)-3-Methoxy-4-hydroxymandelic acid, Lopac-H-0131, 4-hydroxy-3-methoxy-Mandelic acid, Benzeneacetic acid, alpha,4-dihydroxy-3-methoxy-, (S)-, Vanillomandelic acid, vanilmandelate, Vanillinmandelic Acid, 3-methoxy-4-hydroxymandelic acid, Vanillomandelate, 4'-Hydroxy-3'-methoxymandelic acid, Vanillinmandelate, 4-Hydroxy-3-methoxymandelate, vanylmandelic acid, DL-vanillomandelate, vanillymandelic acid, vanilylmandelic acid, vanyl-mandelic acid, DL-vanillylmandelate, vainillylmandelic acid, vanillylmandellic acid, vanillyl-mandelic acid, L-(+)-vanilmandelic acid, 4-hydroxy-3-methoxy-Mandelate, SCHEMBL1243722, 4'-Hydroxy-3'-methoxymandelate, CHEMBL1603851, DL-3-Methoxy-4-hydroxymandelate, DL-4-Hydroxy-3-methoxymandelate, 4-hydroxy 3-methoxymandelic acid, 4 Hydroxy 3 Methoxymandelic Acid, 3-methoxy-4-hydroxy-mandelic acid, 4-Hydroxy-3-methoxy-DL-mandelate, (4-Hydroxy-3-methoxyphenyl)glycolate, 4-Hydroxy-3-methoxy-DL-mandelic acid, AKOS040754340, 3-Methoxy-4-hydroxyphenylhydroxyacetate, NCGC00015492-01, Q27289848, BENZENEACETIC ACID, .ALPHA.,4-DIHYDROXY-3-METHOXY-, (S)- |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 14.0 |
| Pathway Kegg Map Id | map00350 |
| Description | Vanillylmandelic acid is one of the products of the catabolism of catecholamines (epinephrine, norepinephrine and dopamine). High levels of vanillylmandelic acid can indicate an adrenal gland tumor (pheochromocytoma) or another type of tumor that produces catecholamines. (WebMD) [HMDB] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 205.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P16473, P15917 |
| Iupac Name | (2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid |
| Prediction Hob | 1.0 |
| Target Id | NPT210 |
| Xlogp | -0.2 |
| Molecular Formula | C9H10O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CGQCWMIAEPEHNQ-QMMMGPOBSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -1.287 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 0.122 |
| Synonyms | (4-Hydroxy-3-methoxyphenyl)glycolate, (4-Hydroxy-3-methoxyphenyl)glycolic acid, 3-methoxy-4-hydroxy-mandelic acid, 3-Methoxy-4-hydroxymandelate, 3-methoxy-4-hydroxymandelic acid, 3-Methoxy-4-hydroxyphenylhydroxyacetate, 3-Methoxy-4-hydroxyphenylhydroxyacetic acid, 4-hydroxy 3-methoxymandelic acid, 4-Hydroxy-3-methoxy-DL-mandelate, 4-Hydroxy-3-methoxy-DL-mandelic acid, 4-hydroxy-3-methoxy-Mandelate, 4-hydroxy-3-methoxy-Mandelic acid, 4-Hydroxy-3-methoxymandelate, 4-Hydroxy-3-methoxymandelic acid, 4'-Hydroxy-3'-methoxymandelate, 4'-Hydroxy-3'-methoxymandelic acid, DL-3-Methoxy-4-hydroxymandelate, DL-3-Methoxy-4-hydroxymandelic acid, DL-4-Hydroxy-3-methoxymandelate, DL-4-Hydroxy-3-methoxymandelic acid, DL-vanillomandelate, DL-vanillomandelic acid, DL-vanillylmandelate, DL-vanillylmandelic acid, HMMA, Hydroxymethoxymandelic acid, Lopac-H-0131, vainillylmandelic acid, Vanillinmandelate, Vanillinmandelic acid, Vanillomandelate, Vanillomandelic acid, vanillyl-mandelic acid, Vanillylmandelate, vanillylmandellic acid, vanillymandelic acid, Vanilmandelate, Vanilmandelic acid, vanilylmandelic acid, vanyl-mandelic acid, vanylmandelic acid, VMA |
| Compound Name | 4-Hydroxy-3-methoxy-mandelic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 198.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 198.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9673216571428569 |
| Inchi | InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H](C(=O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all