3-Hydroxyglutarate

ID: ALA556937

Cas Number: 638-18-6

PubChem CID: 181976

Product Number: H696197, Order Now?

Max Phase: Preclinical

Molecular Formula: C5H8O5

Molecular Weight: 148.11

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3-Hydroxyglutarate | 3-HYDROXYGLUTARIC ACID|3-HYDROXYPENTANEDIOIC ACID|638-18-6|3-Hydroxyglutarate|Pentanedioic acid, 3-hydroxy-|3-hydroxy-glutaric acid|C3FG9S37DY|CHEMBL556937|MFCD06208235|3HG|beta-hydroxyglutaric acid|3-hydroxy-glutarate|UNII-C3FG9S37DY|SCHEMBL112368|3-HG|3-HYDROXYPENTANEDIOICACID|CHEBI:39980|AMY4070|DTXSID00213239|AC1790|BDBM50344960|AKOS006228305|DB04594|CS-12611|PD005980|SY122582|HY-113411|CS-0059398|FT-0669650|FT-0696795|NS00069041|EN300-190087|A923183|3-Hydroxyglutaric acShow More⌵

Canonical SMILES:  O=C(O)CC(O)CC(=O)O

Standard InChI:  InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10)

Standard InChI Key:  ZQHYXNSQOIDNTL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 10  9  0  0  0  0  0  0  0  0999 V2000
   -0.0000   -0.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0
  3  2  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA556937

   3-Hydroxyglutaric Acid

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 148.11

Molecular Weight (Monoisotopic): 148.0372

AlogP: -0.70

#Rotatable Bonds: 4

Polar Surface Area: 94.83

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.52

CX Basic pKa: ┄

CX LogP: -1.03

CX LogD: -7.40

Aromatic Rings: ┄

Heavy Atoms: 10

QED Weighted: 0.49

Np Likeness Score: 0.78

References

1. Kouznetsova VL, Tsigelny IF, Nagle MA, Nigam SK..  (2011)  Elucidation of common pharmacophores from analysis of targeted metabolites transported by the multispecific drug transporter-Organic anion transporter1 (Oat1).,  19  (11): [PMID:21571536] [10.1016/j.bmc.2011.04.045]

Source

Source(1):

• Scientific Literature