Hmdb loader

Showing metabocard for Allyl propionate (HMDB0029487)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:30:42 UTC
Update Date2023-02-21 17:18:48 UTC
HMDB IDHMDB0029487
Secondary Accession Numbers
  • HMDB29487
Metabolite Identification
Common NameAllyl propionate
DescriptionAllyl propionate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Based on a literature review very few articles have been published on Allyl propionate.
Structure
Data?1676999928
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029487 (Allyl propionate)

  Mrv0541 02241216032D          

  8  7  0  0  0  0            999 V2000
   -2.5185   -4.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -4.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040   -4.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895   -4.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -4.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394   -4.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539   -4.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -5.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  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  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0029487 (Allyl propionate)

HMDB0029487
     RDKit          3D
Allyl propionate
 18 17  0  0  0  0  0  0  0  0999 V2000
    3.2234   -0.5052   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416   -0.7493   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894   -0.1328    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481    0.6871    0.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546    0.1575    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946   -1.0638   -0.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019    0.9762    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582    0.1283   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    0.1440   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421   -0.9214   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -1.3952   -1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177    0.5085    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5706   -0.9306    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825    1.7859   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724    1.4629    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810    0.7648   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920   -0.1359   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979   -0.7809    0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
M  END
Download

3D SDF for HMDB0029487 (Allyl propionate)

  Mrv0541 02241216032D          

  8  7  0  0  0  0            999 V2000
   -2.5185   -4.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -4.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040   -4.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895   -4.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -4.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394   -4.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539   -4.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -5.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  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  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029487

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)OCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O2/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3

> <INCHI_KEY>
XRFWKHVQMACVTA-UHFFFAOYSA-N

> <FORMULA>
C6H10O2

> <MOLECULAR_WEIGHT>
114.1424

> <EXACT_MASS>
114.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.504287407006702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-en-1-yl propanoate

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.3543340119999998

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0402718047108035

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
31.202400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prop-2-en-1-yl propanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029487 (Allyl propionate)

HMDB0029487
     RDKit          3D
Allyl propionate
 18 17  0  0  0  0  0  0  0  0999 V2000
    3.2234   -0.5052   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416   -0.7493   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894   -0.1328    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481    0.6871    0.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546    0.1575    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946   -1.0638   -0.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019    0.9762    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582    0.1283   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    0.1440   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421   -0.9214   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -1.3952   -1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177    0.5085    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5706   -0.9306    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825    1.7859   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724    1.4629    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810    0.7648   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920   -0.1359   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979   -0.7809    0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
M  END
Download

PDB for HMDB0029487 (Allyl propionate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.701  -8.325   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.035  -9.095   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.367  -9.095   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.034  -8.325   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.700  -9.095   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.634  -8.325   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.967  -9.095   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.700 -10.635   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
Download

3D PDB for HMDB0029487 (Allyl propionate)

COMPND    HMDB0029487
HETATM    1  C1  UNL     1       3.223  -0.505  -1.170  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.042  -0.749  -0.624  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.689  -0.133   0.678  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.548   0.687   0.589  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.655   0.158   0.188  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.695  -1.064  -0.091  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.902   0.976   0.074  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.058   0.128  -0.386  1.00  0.00           C  
HETATM    9  H1  UNL     1       3.939   0.144  -0.672  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.542  -0.921  -2.114  1.00  0.00           H  
HETATM   11  H3  UNL     1       1.363  -1.395  -1.147  1.00  0.00           H  
HETATM   12  H4  UNL     1       2.518   0.508   1.042  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.571  -0.931   1.455  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.783   1.786  -0.699  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.172   1.463   1.022  1.00  0.00           H  
HETATM   16  H8  UNL     1      -3.981   0.765  -0.249  1.00  0.00           H  
HETATM   17  H9  UNL     1      -2.992  -0.136  -1.468  1.00  0.00           H  
HETATM   18  H10 UNL     1      -3.198  -0.781   0.231  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3   11
CONECT    3    4   12   13
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   14   15
CONECT    8   16   17   18
END
Download

SMILES for HMDB0029487 (Allyl propionate)

CCC(=O)OCC=C
Download

INCHI for HMDB0029487 (Allyl propionate)

InChI=1S/C6H10O2/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Allyl propionic acidGenerator
2-Propenyl propanoateHMDB
Allyl N-propionateHMDB
Allyl propanoateHMDB
Propanoic acid, 2-propen-1-yl esterHMDB
Propanoic acid, 2-propenyl esterHMDB
Propionic acid, allyl ester (8ci)HMDB
Prop-2-en-1-yl propanoic acidHMDB
Chemical FormulaC6H10O2
Average Molecular Weight114.1424
Monoisotopic Molecular Weight114.068079564
IUPAC Nameprop-2-en-1-yl propanoate
Traditional Nameprop-2-en-1-yl propanoate
CAS Registry Number2408-20-0
SMILES
CCC(=O)OCC=C
InChI Identifier
InChI=1S/C6H10O2/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3
InChI KeyXRFWKHVQMACVTA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point124.00 to 125.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility3649 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.599 (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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000619
KNApSAcK IDNot Available
Chemspider ID55257
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61319
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1002921
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .