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Showing metabocard for Glutaral (HMDB0029599)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:23 UTC
Update Date2023-02-21 17:18:51 UTC
HMDB IDHMDB0029599
Secondary Accession Numbers
  • HMDB29599
Metabolite Identification
Common NameGlutaral
DescriptionGlutaral is used as an antimicrobial agent in sugar mills and as a fixing agent in the immobilisation of glucose isomerase enzyme preparations for use in the manufacture of high fructose corn syrup. It is a polymerized isomer of glutaraldehyde known as polycycloglutaracetal used as a fertilizer for aquatic plants. It is claimed that it provides a bioavailable source of carbon for higher plants that is not available to algae. Though not marketed as such due to federal regulations, the biocidal effect of glutaraldehyde kills most algae at concentrations of 0.5 - 5.0 ppm. These levels are not harmful to most aquatic fauna and flora. Adverse reactions have been observed by some aquarists at these concentrations in some aquatic mosses, liverworts, and vascular plants. Glutaraldehyde is a colorless liquid with a pungent odor used to disinfect medical and dental equipment. It is also used for industrial water treatment and as a chemical preservative. Glutaraldehyde is an oily liquid at room temperature (density 1.06 g/mL), and miscible with water, alcohol, and benzene. It is used as a tissue fixative in electron microscopy. It is also employed as an embalming fluid, is a component of leather tanning solutions, and occurs as an intermediate in the production of certain industrial chemicals. Glutaraldehyde is frequently used in biochemistry applications as an amine-reactive homobifunctional crosslinker. The oligomeric state of proteins can be examined through this application. However, it is toxic, causing severe eye, nose, throat and lung irritation, along with headaches, drowsiness and dizziness. It is a main source of occupational asthma among health care providers
Structure
Data?1676999931
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029599 (Glutaral)

  Mrv1652302102020342D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
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3D MOL for HMDB0029599 (Glutaral)

HMDB0029599
     RDKit          3D
Glutaral
 15 14  0  0  0  0  0  0  0  0999 V2000
   -3.4985   -0.5046    0.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837   -0.1286    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -0.4748   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    0.1683    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547   -0.1406   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008    0.5443    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381    1.7638    0.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866    0.4478    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -0.1213   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228   -1.5780   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    1.2626    0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396   -0.2232    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472   -1.2148   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656    0.2706   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467   -0.0715    0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
M  END
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3D SDF for HMDB0029599 (Glutaral)

  Mrv1652302102020342D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029599

> <DATABASE_NAME>
hmdb

> <SMILES>
O=CCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2

> <INCHI_KEY>
SXRSQZLOMIGNAQ-UHFFFAOYSA-N

> <FORMULA>
C5H8O2

> <MOLECULAR_WEIGHT>
100.1158

> <EXACT_MASS>
100.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.328500569502335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentanedial

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
-0.271146807

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.398588852652598

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.708455628657763

> <JCHEM_PKA_STRONGEST_BASIC>
-6.64356059914952

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
26.2872

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutaraldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0029599 (Glutaral)

HMDB0029599
     RDKit          3D
Glutaral
 15 14  0  0  0  0  0  0  0  0999 V2000
   -3.4985   -0.5046    0.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837   -0.1286    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -0.4748   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    0.1683    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547   -0.1406   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008    0.5443    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381    1.7638    0.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866    0.4478    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -0.1213   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228   -1.5780   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    1.2626    0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396   -0.2232    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472   -1.2148   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656    0.2706   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467   -0.0715    0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
M  END
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PDB for HMDB0029599 (Glutaral)

HEADER    PROTEIN                                 10-FEB-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-FEB-20         0                                  
HETATM    1  O   UNK     0       3.286   3.437   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0029599 (Glutaral)

COMPND    HMDB0029599
HETATM    1  O1  UNL     1      -3.499  -0.505   0.240  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.384  -0.129   0.543  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.235  -0.475  -0.336  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.002   0.168   0.279  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.255  -0.141  -0.534  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.401   0.544   0.142  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.338   1.764   0.315  1.00  0.00           O  
HETATM    8  H1  UNL     1      -2.287   0.448   1.451  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.392  -0.121  -1.377  1.00  0.00           H  
HETATM   10  H3  UNL     1      -1.123  -1.578  -0.333  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.072   1.263   0.334  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.140  -0.223   1.295  1.00  0.00           H  
HETATM   13  H6  UNL     1       1.447  -1.215  -0.619  1.00  0.00           H  
HETATM   14  H7  UNL     1       1.166   0.271  -1.565  1.00  0.00           H  
HETATM   15  H8  UNL     1       3.247  -0.071   0.456  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    8
CONECT    3    4    9   10
CONECT    4    5   11   12
CONECT    5    6   13   14
CONECT    6    7    7   15
END
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SMILES for HMDB0029599 (Glutaral)

O=CCCCC=O
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INCHI for HMDB0029599 (Glutaral)

InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC5H8O2
Average Molecular Weight100.1158
Monoisotopic Molecular Weight100.0524295
IUPAC Namepentanedial
Traditional Nameglutaraldehyde
CAS Registry Number111-30-8
SMILES
O=CCCCC=O
InChI Identifier
InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2
InChI KeySXRSQZLOMIGNAQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-hydrogen aldehydes
Alternative Parents
Substituents
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Short-chain aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-14 °CNot Available
Boiling Point188.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility167200 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-0.180 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB03266
Phenol Explorer Compound IDNot Available
FooDB IDFDB000763
KNApSAcK IDNot Available
Chemspider ID3365
KEGG Compound IDC12518
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkGlutaraldehyde
METLIN IDNot Available
PubChem Compound3485
PDB IDPTD
ChEBI ID64276
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1097231
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Hayama T: [Pharmacological approach to control American foulbrood of honeybees]. Nihon Yakurigaku Zasshi. 1997 Oct;110(4):183-93. [PubMed:9396023 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .