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Showing metabocard for Propyl angelate (HMDB0302509)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 18:18:59 UTC
Update Date2021-09-23 18:18:59 UTC
HMDB IDHMDB0302509
Secondary Accession NumbersNone
Metabolite Identification
Common NamePropyl angelate
DescriptionPropyl angelate, also known as propyl angelic acid, is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Propyl angelate is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Propyl angelate can be found in roman camomile, which makes propyl angelate a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302509 (Propyl angelate)


  Mrv0541 02241220572D          

 10  9  0  0  0  0            999 V2000
    0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.1270    0.0000 C   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
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
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3D MOL for HMDB0302509 (Propyl angelate)

HMDB0302509
     RDKit          3D
Propyl angelate
 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.2855    1.9258   -0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890    0.8693    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -0.0864    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -1.1323    1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391   -0.1881   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487    0.6966   -1.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4659   -1.1841   -0.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155   -1.3243   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181   -0.1256   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    0.0640    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984    2.5903   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211    1.4774   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    2.5611   -0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409    0.8640    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641   -0.6706    2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166   -1.9820    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794   -1.4443    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273   -2.2016   -0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -1.5074   -1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992   -0.3390   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993    0.7844   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.2608    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8092    1.1495    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644   -0.5359    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
Download

3D SDF for HMDB0302509 (Propyl angelate)


  Mrv0541 02241220572D          

 10  9  0  0  0  0            999 V2000
    0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.1270    0.0000 C   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
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302509

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCOC(=O)C(\C)=C/C

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-4-6-10-8(9)7(3)5-2/h5H,4,6H2,1-3H3/b7-5-

> <INCHI_KEY>
RZWMDOQSXWAAMC-ALCCZGGFSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.235185809246218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propyl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.573690515666667

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.84244100578303

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
41.3637

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302509 (Propyl angelate)

HMDB0302509
     RDKit          3D
Propyl angelate
 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.2855    1.9258   -0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890    0.8693    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -0.0864    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -1.1323    1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391   -0.1881   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487    0.6966   -1.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4659   -1.1841   -0.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155   -1.3243   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181   -0.1256   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    0.0640    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984    2.5903   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211    1.4774   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    2.5611   -0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409    0.8640    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641   -0.6706    2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166   -1.9820    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794   -1.4443    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273   -2.2016   -0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -1.5074   -1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992   -0.3390   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993    0.7844   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.2608    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8092    1.1495    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644   -0.5359    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
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PDB for HMDB0302509 (Propyl angelate)

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  O   UNK     0       0.976  -3.644   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311  -2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.357  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.357   0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.976   0.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.691  -2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    2    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0302509 (Propyl angelate)

COMPND    HMDB0302509
HETATM    1  C1  UNL     1      -2.285   1.926  -0.941  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.589   0.869   0.038  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.732  -0.086   0.272  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.117  -1.132   1.291  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.439  -0.188  -0.396  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.149   0.697  -1.237  1.00  0.00           O  
HETATM    7  O2  UNL     1       0.466  -1.184  -0.159  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.715  -1.324  -0.773  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.618  -0.126  -0.518  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.864   0.064   0.964  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.198   2.590  -1.000  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.221   1.477  -1.952  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.421   2.561  -0.669  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.541   0.864   0.592  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.964  -0.671   2.272  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.417  -1.982   1.202  1.00  0.00           H  
HETATM   17  H7  UNL     1      -3.179  -1.444   1.120  1.00  0.00           H  
HETATM   18  H8  UNL     1       2.227  -2.202  -0.299  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.691  -1.507  -1.845  1.00  0.00           H  
HETATM   20  H10 UNL     1       3.599  -0.339  -0.989  1.00  0.00           H  
HETATM   21  H11 UNL     1       2.199   0.784  -0.980  1.00  0.00           H  
HETATM   22  H12 UNL     1       3.899  -0.261   1.245  1.00  0.00           H  
HETATM   23  H13 UNL     1       2.809   1.149   1.215  1.00  0.00           H  
HETATM   24  H14 UNL     1       2.164  -0.536   1.564  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3   14
CONECT    3    4    5
CONECT    4   15   16   17
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   18   19
CONECT    9   10   20   21
CONECT   10   22   23   24
END
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SMILES for HMDB0302509 (Propyl angelate)

CCCOC(=O)C(\C)=C/C
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INCHI for HMDB0302509 (Propyl angelate)

InChI=1S/C8H14O2/c1-4-6-10-8(9)7(3)5-2/h5H,4,6H2,1-3H3/b7-5-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Propyl 2-methylisocrotonic acidGenerator
Propyl angelic acidGenerator
Chemical FormulaC8H14O2
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
IUPAC Namepropyl (2Z)-2-methylbut-2-enoate
Traditional Namepropyl (2Z)-2-methylbut-2-enoate
CAS Registry NumberNot Available
SMILES
CCCOC(=O)C(\C)=C/C
InChI Identifier
InChI=1S/C8H14O2/c1-4-6-10-8(9)7(3)5-2/h5H,4,6H2,1-3H3/b7-5-
InChI KeyRZWMDOQSXWAAMC-ALCCZGGFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.69ALOGPS
logP2.57ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity41.36 m³·mol⁻¹ChemAxon
Polarizability16.24 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+134.51232859911
AllCCS[M+H-H2O]+130.48432859911
AllCCS[M+Na]+139.34632859911
AllCCS[M+NH4]+138.26432859911
AllCCS[M-H]-134.25332859911
AllCCS[M+Na-2H]-136.71732859911
AllCCS[M+HCOO]-139.47432859911
DeepCCS[M+H]+137.76830932474
DeepCCS[M-H]-134.67430932474
DeepCCS[M-2H]-171.82530932474
DeepCCS[M+Na]+147.0730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl angelate 10V, Positive-QTOFsplash10-0006-6900000000-f5337486e0bb8ef6f1912016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl angelate 20V, Positive-QTOFsplash10-0006-9100000000-f7dee11115693530cba62016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl angelate 40V, Positive-QTOFsplash10-0k96-9000000000-8e8109c425c02c898fdb2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl angelate 10V, Negative-QTOFsplash10-0006-4900000000-5da48a09306a205108792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl angelate 20V, Negative-QTOFsplash10-0002-9200000000-b198c03a6e6e40a5a6a92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl angelate 40V, Negative-QTOFsplash10-0a4l-9000000000-676218ba31458a8dfada2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl angelate 10V, Positive-QTOFsplash10-001i-9100000000-d80d0bfc5b98efa712552021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl angelate 20V, Positive-QTOFsplash10-0a4i-9000000000-98a346e1585ab0af45572021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl angelate 40V, Positive-QTOFsplash10-0a4l-9000000000-640dc6e240d2127081102021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl angelate 10V, Negative-QTOFsplash10-0006-4900000000-f5a4cafbe5cfab4250102021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl angelate 20V, Negative-QTOFsplash10-052b-9100000000-e50ba2a43cbfe119f9c32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl angelate 40V, Negative-QTOFsplash10-0a4i-9000000000-940bdaed6a6fd958b3fd2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB004846
KNApSAcK IDNot Available
Chemspider ID4941635
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6437044
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available