Hmdb loader

Showing metabocard for Acrylic acid (HMDB0031647)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:44:37 UTC
Update Date2023-02-21 17:21:06 UTC
HMDB IDHMDB0031647
Secondary Accession Numbers
  • HMDB31647
Metabolite Identification
Common NameAcrylic acid
DescriptionAcrylic acid, also known as 2-propenoic acid or acrylate, belongs to the class of organic compounds known as acrylic acids. These are organic compounds containing acrylic acid CH2=CHCO2H. Acrylic acid exists in all living organisms, ranging from bacteria to humans. Acrylic acid has been detected, but not quantified in, pineapples (Ananas comosus). This could make acrylic acid a potential biomarker for the consumption of these foods. Acrylic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Acrylic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031647 (Acrylic acid)

  Mrv0541 02231216182D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031647 (Acrylic acid)

HMDB0031647
     RDKit          3D
Acrylic acid
  9  8  0  0  0  0  0  0  0  0999 V2000
    1.1629    0.5244    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950   -0.6128    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8401   -0.5942   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811   -1.6554   -0.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461    0.5451   -0.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    0.5196    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529    1.4614   -0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486   -1.5145    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460    1.3264   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  5  9  1  0
M  END
Download

3D SDF for HMDB0031647 (Acrylic acid)

  Mrv0541 02231216182D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031647

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)

> <INCHI_KEY>
NIXOWILDQLNWCW-UHFFFAOYSA-N

> <FORMULA>
C3H4O2

> <MOLECULAR_WEIGHT>
72.0627

> <EXACT_MASS>
72.021129372

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
6.377670052918477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-enoic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.5329472926666666

> <ALOGPS_LOGS>
0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.715808200933474

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
17.2914

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acrylic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031647 (Acrylic acid)

HMDB0031647
     RDKit          3D
Acrylic acid
  9  8  0  0  0  0  0  0  0  0999 V2000
    1.1629    0.5244    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950   -0.6128    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8401   -0.5942   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811   -1.6554   -0.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461    0.5451   -0.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    0.5196    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529    1.4614   -0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486   -1.5145    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460    1.3264   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  5  9  1  0
M  END
Download

PDB for HMDB0031647 (Acrylic acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.540  -2.667   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
Download

3D PDB for HMDB0031647 (Acrylic acid)

COMPND    HMDB0031647
HETATM    1  C1  UNL     1       1.163   0.524   0.267  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.495  -0.613   0.222  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.840  -0.594  -0.315  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.481  -1.655  -0.364  1.00  0.00           O  
HETATM    5  O2  UNL     1      -1.446   0.545  -0.780  1.00  0.00           O  
HETATM    6  H1  UNL     1       2.154   0.520   0.664  1.00  0.00           H  
HETATM    7  H2  UNL     1       0.753   1.461  -0.080  1.00  0.00           H  
HETATM    8  H3  UNL     1       0.949  -1.515   0.580  1.00  0.00           H  
HETATM    9  H4  UNL     1      -1.746   1.326  -0.194  1.00  0.00           H  
CONECT    1    2    2    6    7
CONECT    2    3    8
CONECT    3    4    4    5
CONECT    5    9
END
Download

SMILES for HMDB0031647 (Acrylic acid)

OC(=O)C=C
Download

INCHI for HMDB0031647 (Acrylic acid)

InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)
Download
View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC3H4O2
Average Molecular Weight72.0627
Monoisotopic Molecular Weight72.021129372
IUPAC Nameprop-2-enoic acid
Traditional Nameacrylic acid
CAS Registry Number79-10-7
SMILES
OC(=O)C=C
InChI Identifier
InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)
InChI KeyNIXOWILDQLNWCW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acrylic acids. These are organic compounds containing acrylic acid CH2=CHCO2H.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAcrylic acids and derivatives
Direct ParentAcrylic acids
Alternative Parents
Substituents
  • Acrylic acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Industrial applicationEnvironmental role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point13 °CNot Available
Boiling Point141.20 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mLNot Available
LogP0.35Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB02579
Phenol Explorer Compound IDNot Available
FooDB IDFDB008302
KNApSAcK IDC00034423
Chemspider ID6333
KEGG Compound IDC19501
BioCyc IDMY149879
BiGG IDNot Available
Wikipedia LinkAcrylic_acid
METLIN IDNot Available
PubChem Compound6581
PDB IDNot Available
ChEBI ID18308
Food Biomarker OntologyNot Available
VMH IDACRYL
MarkerDB IDNot Available
Good Scents IDrw1216141
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Brunk E, Sahoo S, Zielinski DC, Altunkaya A, Drager A, Mih N, Gatto F, Nilsson A, Preciat Gonzalez GA, Aurich MK, Prlic A, Sastry A, Danielsdottir AD, Heinken A, Noronha A, Rose PW, Burley SK, Fleming RMT, Nielsen J, Thiele I, Palsson BO: Recon3D enables a three-dimensional view of gene variation in human metabolism. Nat Biotechnol. 2018 Mar;36(3):272-281. doi: 10.1038/nbt.4072. Epub 2018 Feb 19. [PubMed:29457794 ]
  2. (). EAFUS: Everything Added to Food in the United States.. .