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Citramalic acid

PubChem CID: 1081

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Compound Synonyms Citramalic acid, 2-hydroxy-2-methylbutanedioic acid, 597-44-4, citramalate, DL-Citramalic acid, 2-Methylmalic acid, 2-Hydroxy-2-methylsuccinic acid, 2306-22-1, 2-Hydroxy-2-methyl-butanedioic acid, 102601-31-0, alpha-Hydroxypyrotartaric acid, 2-Hydroxy-2-methylbutane-1,4-dioic acid, (+/-)-Citramalic acid sodium salt, butanedioic acid, 2-hydroxy-2-methyl-, FGC721P65H, 2-Deoxy-3-C-methyltetraric acid, NSC-80648, (+/-)-Citramalic acid dipotassium salt, Malic acid, 2-methyl-, UNII-FGC721P65H, DL-Citramalate, (b)-Citramalate, EINECS 209-901-5, (b)-Citramalic acid, (1)-2-Hydroxy-2-methylsuccinic acid, (b)-2-Methylmalate, (+-)-2-hydroxy-2-methylsuccinic acid, (RS)-citramalic acid, 2-methyl-(b)-Malate, (R,S)-b-Methylmalate, (b)-2-Methylmalic acid, (R,S)-beta-Methylmalate, (R,S)-(b)-Citramalate, (r,s)-b-methylmalic acid, 2-methyl-(b)-Malic acid, (L)-(+)-Citramalic acid, SCHEMBL61203, CITRAMALIC ACID [MI], (R,S)-beta-Methylmalic acid, 2-Deoxy-3-C-methyltetrarate, (R,S)-(b)-Citramalic acid, 2-Hydroxy-2-methylsuccinicacid, (+/-)-CITRAMALIC ACID, 2-Hydroxy-2-methyl-butanedioate, CHEBI:15584, DTXSID40862265, NSC80648, CITRAMALIC ACID, (+/-)-, (+/-)-2-METHYLMALIC ACID, MSK167179, NSC 80648, 2-hydroxy-2-methyl-(b)-Butanedioate, AKOS024319127, AT23394, FC46195, (+/-)-.ALPHA.-METHYLMALIC ACID, 2-hydroxy-2-methyl-(b)-Butanedioic acid, 1ST167179, DB-057850, DS-013391, CS-0231763, NS00014571, C00815, EN300-109891, Q27098121, Z1255442426, 20C88B9D-45B9-4A5D-B2F1-B824903784F3
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 94.8
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule True
Np Classifier Class Hydroxy fatty acids
Deep Smiles OC=O)CCC=O)O))O)C
Heavy Atom Count 10.0
Classyfire Class Fatty acyls
Description Constituent of apple peel. (R)-2-Hydroxy-2-methylbutanedioic acid is found in pomes.
Classyfire Subclass Fatty acids and conjugates
Isotope Atom Count 0.0
Molecular Complexity 163.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2-hydroxy-2-methylbutanedioic acid
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp -0.9
Superclass Lipids and lipid-like molecules
Subclass Fatty acids and conjugates
Gsk 4 400 Rule True
Molecular Formula C5H8O5
Prediction Swissadme 0.0
Inchi Key XFTRTWQBIOMVPK-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.6
Rotatable Bond Count 3.0
State Solid
Synonyms (-)-citramalic acid, (R)-2-Hydroxy-2-methylsuccinic acid, Butanedioic acid, 2-hydroxy-2-methyl-, (R)-, (+-)-2-Hydroxy-2-methylsuccinate, (+-)-2-Hydroxy-2-methylsuccinic acid, (b)-2-Methylmalate, (b)-2-Methylmalic acid, (b)-Citramalate, (b)-Citramalic acid, (R,S)-(b)-Citramalate, (R,S)-(b)-Citramalic acid, (R,S)-b-Methylmalate, (R,S)-b-Methylmalic acid, (R,S)-beta-Methylmalate, (R,S)-beta-Methylmalic acid, 2-Deoxy-3-C-methyltetrarate, 2-Deoxy-3-C-methyltetraric acid, 2-hydroxy-2-methyl-(b)-Butanedioate, 2-hydroxy-2-methyl-(b)-Butanedioic acid, 2-Hydroxy-2-methyl-butanedioate, 2-Hydroxy-2-methyl-butanedioic acid, 2-Hydroxy-2-methylbutanedioate, 2-Hydroxy-2-methylsuccinate, 2-Hydroxy-2-methylsuccinic acid, 2-Methyl-(b)-malate, 2-Methyl-(b)-malic acid, 2-Methylmalate, 2-Methylmalic acid, a-Hydroxypyrotartarate, a-Hydroxypyrotartaric acid, alpha-Hydroxypyrotartarate, alpha-Hydroxypyrotartaric acid, Citramalate, Citramalic acid, Citramalic acids, DL-Citramalate, DL-Citramalic acid, α-hydroxypyrotartarate, α-hydroxypyrotartaric acid, 2-Hydroxy-2-methylbutanedioic acid, Α-hydroxypyrotartarate, Α-hydroxypyrotartaric acid, 2-Hydroxy-2-methyl-(b)-butanedioate, 2-Hydroxy-2-methyl-(b)-butanedioic acid, Citramalate, (+-)-isomer, Citramalate, (R)-isomer, Citramalate, (S)-isomer, alpha-Methylmalate, (R)-2-Hydroxy-2-methylbutanedioate, 2-methyl-malic-acid
Substituent Name Hydroxy fatty acid, Methyl-branched fatty acid, Short-chain hydroxy acid, Branched fatty acid, Beta-hydroxy acid, Hydroxy acid, Dicarboxylic acid or derivatives, Alpha-hydroxy acid, Tertiary alcohol, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic acyclic compound
Esol Class Very soluble
Functional Groups CC(=O)O, CO
Compound Name Citramalic acid
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 148.037
Formal Charge 0.0
Monoisotopic Mass 148.037
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 148.11
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -0.024806799999999962
Inchi InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)
Smiles CC(CC(=O)O)(C(=O)O)O
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Hydroxy fatty acids
Np Classifier Superclass Fatty Acids and Conjugates

  • 1. Outgoing r'ship FOUND_IN to/from Chlamydomonas Allensworthii (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Chlamydomonas Reinhardtii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Curcuma Domestica (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Iris Domestica (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Malus Asiatica (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Malus Baccata (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Malus Communis (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Malus Domestica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Malus Pumila (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Malus Sieboldii (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Malus Sikkimensis (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Malus Sylvestris (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Mangifera Domestica (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Nandina Domestica (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Prunus Cerasus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Prunus Domestica (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Sorbus Domestica (Plant) Rel Props:Reference:
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