3-Hydroxymandelic acid
PubChem CID: 86957
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| Compound Synonyms | 3-Hydroxymandelic acid, 17119-15-2, 2-hydroxy-2-(3-hydroxyphenyl)acetic acid, m-Hydroxymandelic acid, 3-Hydroxyphenylglycolic acid, MHMA, Hydroxy(3-hydroxyphenyl)acetic acid, alpha,3-Dihydroxybenzeneacetic acid, meta-hydroxymandelic acid, 537K5QMU5F, dl-Hydroxy(m-hydroxyphenyl)acetic acid, 3-Hydroxymandelate, Mandelic acid, m-hydroxy-, UNII-537K5QMU5F, M-hydroxymandelate, EINECS 241-182-3, DL-3-Hydroxymandelate, bmse000573, SCHEMBL1840382, (+/-)-3-hydroxymandelic acid, CHEBI:86553, DTXSID70864737, Benzeneacetic acid, ?,3-dihydroxy-, m-hydroxy-(6CI,7CI,8CI)Mandelate, MFCD00042723, AKOS009157988, Hydroxy(3-hydroxyphenyl)acetic acid #, CS-W016042, FH24383, HY-W015326, SB85224, 2-hydroxy-2-(3-hydroxyphenyl)aceticacid, m-hydroxy-(6CI,7CI,8CI)Mandelic acid, 3-Hydroxymandelic acid, >=97.0% (T), AS-64759, PD099469, 3-HYDROXYMANDELIC ACID, (+/-)-, 2-hydroxy-2-(3-hydroxyphenyl)ethanoic acid, NS00014719, A12143, Q10395567, (+/-)-m-Hydroxymandelic acid, DL-3-Hydroxymandelic acid, a,3-Dihydroxy-benzeneacetic acid |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 12.0 |
| Description | m-hydroxymandelic acid or 3-hyrodxymandelic acid is a metabolic breakdown product of m-octopamine, m-synephrine (phenylephrine) and m-tyrosine. It is a naturally occuring catecholamine metabolite. Concentrations of m-hydroxymandelic acid can be elevated 20- to 30-fold in neuroblastoma patients. [HMDB] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 168.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-2-(3-hydroxyphenyl)acetic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C8H8O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OLSDAJRAVOVKLG-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -1.173 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 0.586 |
| Synonyms | 3-Hydroxymandelate, 3-Hydroxyphenylglycolic acid, alpha,3-Dihydroxybenzeneacetic acid, DL-3-Hydroxymandelate, DL-3-Hydroxymandelic acid, DL-hydroxy(m-hydroxyphenyl)acetic acid, Hydroxy(3-hydroxyphenyl)acetic acid, m-hydroxy-(6CI,7CI,8CI)Mandelate, m-hydroxy-(6CI,7CI,8CI)Mandelic acid, M-hydroxymandelate, M-hydroxymandelic acid, meta-hydroxymandelic acid, MHMA |
| Compound Name | 3-Hydroxymandelic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 168.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 168.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0449175999999998 |
| Inchi | InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12) |
| Smiles | C1=CC(=CC(=C1)O)C(C(=O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients