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(S)-Mandelic acid

PubChem CID: 439616

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Compound Synonyms 17199-29-0, (S)-(+)-Mandelic acid, (S)-Mandelic acid, (S)-2-Hydroxy-2-phenylacetic acid, L-mandelic acid, (2S)-2-hydroxy-2-phenylacetic acid, L-(+)-MANDELIC ACID, S-(+)-Mandelic acid, Mandelic acid, (S)-, Mandelic acid, L-, MFCD00004495, D-2-Hydroxy-2-phenylacetic acid, L0UMW58G3T, (S)-(+)-Mandelic acid, 98% e.e., CHEMBL58910, MLS000069517, CHEBI:32800, (2s)-hydroxy(phenyl)ethanoic acid, (S)-alpha-Hydroxyphenylacetic acid, (S)-alpha-hydroxybenzeneacetic acid, Benzeneacetic acid, .alpha.-hydroxy-, (.alpha.S)-, (S)-A-HYDROXYPHENYLACETIC ACID, SMR000058582, (2S)-2-Hydroxy-2-phenylacetic Acid (L-Mandelic Acid), DL-Amygdalic Acid, SMN, l(+)-mandelic acid, (S)-(+)-Mandelic acid, ReagentPlus(R), >=99%, UNII-L0UMW58G3T, alpha-hydroxybenzeneacetate, Amygdalate, Paramandelate, Phenylglycolate, DL-Amygdalate, (S)-Hydroxy-phenyl-acetic acid, DL-Mandelate, 2-Phenylglycolate, (RS)-Mandelate, (S)-Mandelsaeure, Phenylhydroxyacetate, EINECS 241-240-8, a-Hydroxy-a-toluate, a-Hydroxyphenylacetate, alpha-Hydroxybenzeneacetic acid, (S)-, L-(+)mandelic acid, a-Hydroxybenzeneacetate, (S)-L-Mandelic acid, Opera_ID_622, a-Hydroxy-a-toluic acid, (s)(+)-mandelic acid, alpha-Hydroxyphenylacetate, a-Hydroxyphenylacetic acid, DL-Hydroxy(phenyl)acetate, (+)-(s)-mandelic acid, a-Hydroxybenzeneacetic acid, 2-Phenyl-2-hydroxyacetate, (S)-hydroxyphenylaceticacid, alpha-Hydroxy-alpha-toluate, Benzeneacetic acid, alpha-hydroxy-, (alphaS)-, EC 241-240-8, cid_1292, (S)-(+)-Amygdalic Acid, 2-Hydroxy-2-phenylethanoate, (S)--(+)--mandelic acid, SCHEMBL255601, cid_439616, BDBM16420, DTXSID301014792, HMS2233J03, CS-D1423, DL-Amygdalic acid, Paramandelic acid, HY-Y0816, STR07719, AKOS006343440, AKOS007930623, AC-2496, DB03357, FM03657, FM25008, Benzeneacetic acid, alpha-hydroxy-, (S)-, M0661, (+)-.ALPHA.-HYDROXYPHENYLACETIC ACID, EN300-97210, C01984, MLS-0090889.0001, SBI-0633447.0002, L-(+)-Mandelic acid, purum, >=98.0% (T), Q27096314, (S)-(+)-Mandelic acid, Vetec(TM) reagent grade, 99%, Z1201618616, ATOMOXETINE HYDROCHLORIDE IMPURITY E [EP IMPURITY], (S)-2-Hydroxy-2-phenylacetic acid, (S)-?-Hydroxyphenylacetic acid
Topological Polar Surface Area 57.5
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 11.0
Description It is an isomer of cresotinic acid (2-hydroxy-3-methylbenzoic acid) and oxymethylbenzoic acid (2-methoxybenzoic acid). Derivatives of mandelic acid are formed as a result of metabolism of adrenaline and noradrenaline by monoamine oxidase and catechol-o-methyl transferase. It is also present in certain skin care products, is an intermediate molecule in the production of other biochemicals, may be used as an analytical reagent and is a precursor in the manufacture of dyes. Mandelic acid is an aromatic alpha hydroxy acid with the molecular formula C8H8O3. It is a white crystalline solid that is soluble in water and most common organic solvents. [HMDB]
Isotope Atom Count 0.0
Molecular Complexity 138.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id P18031, P11444, P35236, P98170, P00811, P04406, Q64346, O95149, P84022, O75874
Iupac Name (2S)-2-hydroxy-2-phenylacetic acid
Prediction Hob 1.0
Class Benzene and substituted derivatives
Target Id NPT178
Xlogp 0.6
Superclass Benzenoids
Molecular Formula C8H8O3
Prediction Swissadme 0.0
Inchi Key IWYDHOAUDWTVEP-ZETCQYMHSA-N
Fcsp3 0.125
Logs -1.279
Rotatable Bond Count 2.0
State Solid
Logd 0.711
Synonyms (RS)-Mandelate, (RS)-Mandelic acid, (S)-2-Hydroxy-2-phenylacetate, (S)-2-Hydroxy-2-phenylacetic acid, (S)-a-Hydroxybenzeneacetate, (S)-a-Hydroxybenzeneacetic acid, (S)-alpha-Hydroxybenzeneacetate, (S)-alpha-Hydroxybenzeneacetic acid, (S)-Mandelate, (S)-Mandelic acid, (S)-Mandelsaeure, (S)-α-hydroxybenzeneacetate, (S)-α-hydroxybenzeneacetic acid, 2-Hydroxy-2-phenylacetate, 2-Hydroxy-2-phenylacetic acid, 2-Hydroxy-2-phenylethanoate, 2-Hydroxy-2-phenylethanoic acid, 2-Phenyl-2-hydroxyacetate, 2-Phenyl-2-hydroxyacetic acid, 2-Phenylglycolate, 2-Phenylglycolic acid, a-Hydroxy-a-toluate, a-Hydroxy-a-toluic acid, a-Hydroxybenzeneacetate, a-Hydroxybenzeneacetic acid, a-Hydroxyphenylacetate, a-Hydroxyphenylacetic acid, Almond acid, alpha-Hydroxy-alpha-toluate, alpha-Hydroxy-alpha-toluic acid, alpha-Hydroxybenzeneacetate, alpha-Hydroxybenzeneacetic acid, alpha-Hydroxyphenylacetate, alpha-Hydroxyphenylacetic acid, Amygdalate, Amygdalic acid, DL-Amygdalate, DL-Amygdalic acid, DL-Hydroxy(phenyl)acetate, DL-Hydroxy(phenyl)acetic acid, DL-Mandelate, DL-Mandelic acid, L-Mandelate, L-Mandelic acid, Mandelate, Mandelic acid, Paramandelate, Paramandelic acid, Phenylglycolate, Phenylglycolic acid, Phenylhydroxyacetate, Phenylhydroxyacetic acid, Uromaline, (S)-Α-hydroxybenzeneacetate, (S)-Α-hydroxybenzeneacetic acid
Compound Name (S)-Mandelic acid
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 152.047
Formal Charge 0.0
Monoisotopic Mass 152.047
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 152.15
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homomonocyclic compounds
Esol -1.4455601636363633
Inchi InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1
Smiles C1=CC=C(C=C1)[C@@H](C(=O)O)O
Nring 1.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent Benzene and substituted derivatives

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Ferox (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Actaea Spicata (Plant) Rel Props:Reference:
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  • 10. Outgoing r'ship FOUND_IN to/from Aloe Deltoideodonta (Plant) Rel Props:Reference:
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  • 21. Outgoing r'ship FOUND_IN to/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Aloe Succotrina (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Aloe Vulgaris (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Amphorogyne Spicata (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Antiaris Africana (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Austrotaxus Spicata (Plant) Rel Props:Reference:
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  • 30. Outgoing r'ship FOUND_IN to/from Datura Ferox (Plant) Rel Props:Reference:
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  • 33. Outgoing r'ship FOUND_IN to/from Euryale Ferox (Plant) Rel Props:Reference:
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  • 38. Outgoing r'ship FOUND_IN to/from Kigelia Africana (Plant) Rel Props:Reference:
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  • 45. Outgoing r'ship FOUND_IN to/from Myrsine Africana (Plant) Rel Props:Reference:
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  • 48. Outgoing r'ship FOUND_IN to/from Pogostemon Benghalense (Plant) Rel Props:Reference:
  • 49. Outgoing r'ship FOUND_IN to/from Pogostemon Benghalensis (Plant) Rel Props:Reference:
  • 50. Outgoing r'ship FOUND_IN to/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 51. Outgoing r'ship FOUND_IN to/from Pogostemon Heyneanus (Plant) Rel Props:Reference:
  • 52. Outgoing r'ship FOUND_IN to/from Pogostemon Paniculatus (Plant) Rel Props:Reference:
  • 53. Outgoing r'ship FOUND_IN to/from Pogostemon Parviflorus (Plant) Rel Props:Reference:
  • 54. Outgoing r'ship FOUND_IN to/from Pogostemon Patchouli (Plant) Rel Props:Reference:
  • 55. Outgoing r'ship FOUND_IN to/from Pogostemon Plectranthoides (Plant) Rel Props:Reference:
  • 56. Outgoing r'ship FOUND_IN to/from Pogostemon Pubescens (Plant) Rel Props:Reference:
  • 57. Outgoing r'ship FOUND_IN to/from Pogostemon Purpurascens (Plant) Rel Props:Reference:
  • 58. Outgoing r'ship FOUND_IN to/from Pogostemon Rugosus (Plant) Rel Props:Reference:
  • 59. Outgoing r'ship FOUND_IN to/from Pogostemon Stellatus (Plant) Rel Props:Reference:
  • 60. Outgoing r'ship FOUND_IN to/from Pogostemon Vestitus (Plant) Rel Props:Reference:
  • 61. Outgoing r'ship FOUND_IN to/from Prosopis Africana (Plant) Rel Props:Reference:
  • 62. Outgoing r'ship FOUND_IN to/from Prunus Africana (Plant) Rel Props:Reference:
  • 63. Outgoing r'ship FOUND_IN to/from Quassia Africana (Plant) Rel Props:Reference:
  • 64. Outgoing r'ship FOUND_IN to/from Schenkia Spicata (Plant) Rel Props:Reference:
  • 65. Outgoing r'ship FOUND_IN to/from Solanum Ferox (Plant) Rel Props:Reference:
  • 66. Outgoing r'ship FOUND_IN to/from Symplocos Spicata (Plant) Rel Props:Reference:
  • 67. Outgoing r'ship FOUND_IN to/from Thymbra Spicata (Plant) Rel Props:Reference:
  • 68. Outgoing r'ship FOUND_IN to/from Uncaria Africana (Plant) Rel Props:Reference:
  • 69. Outgoing r'ship FOUND_IN to/from Wagatea Spicata (Plant) Rel Props:Reference:
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