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Showing metabocard for Allyl tiglate (HMDB0037625)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:52:36 UTC
Update Date2023-02-21 17:25:53 UTC
HMDB IDHMDB0037625
Secondary Accession Numbers
  • HMDB37625
Metabolite Identification
Common NameAllyl tiglate
DescriptionAllyl tiglate, also known as allyl tiglic acid, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Allyl tiglate.
Structure
Data?1677000353
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037625 (Allyl tiglate)

  Mrv0541 05061309542D          

 10  9  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037625 (Allyl tiglate)

HMDB0037625
     RDKit          3D
Allyl tiglate
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.2190    0.8221    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -0.2872    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -0.3296   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397   -0.7130   -1.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110   -0.0354   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384    1.0004    0.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -0.4522   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8538   -1.6931   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5163    0.1950   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818    1.4149    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493    1.7178    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    0.8838    2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -1.1763    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113    0.6312   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709   -1.0983   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229   -1.7735   -2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930   -1.6449   -1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -2.5369   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400   -0.1918   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    1.7695    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656    1.2577    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258    2.2398    0.1609 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
  7  9  2  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
M  END
Download

3D SDF for HMDB0037625 (Allyl tiglate)

  Mrv0541 05061309542D          

 10  9  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037625

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O2/c1-4-6-10-8(9)7(3)5-2/h4-5H,1,6H2,2-3H3/b7-5-

> <INCHI_KEY>
ODOZNBUSHKFCSH-ALCCZGGFSA-N

> <FORMULA>
C8H12O2

> <MOLECULAR_WEIGHT>
140.1797

> <EXACT_MASS>
140.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.66762019554091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-en-1-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.425609989333333

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.851678093518755

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
41.25380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prop-2-en-1-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037625 (Allyl tiglate)

HMDB0037625
     RDKit          3D
Allyl tiglate
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.2190    0.8221    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -0.2872    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -0.3296   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397   -0.7130   -1.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110   -0.0354   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384    1.0004    0.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -0.4522   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8538   -1.6931   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5163    0.1950   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818    1.4149    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493    1.7178    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    0.8838    2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -1.1763    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113    0.6312   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709   -1.0983   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229   -1.7735   -2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930   -1.6449   -1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -2.5369   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400   -0.1918   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    1.7695    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656    1.2577    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258    2.2398    0.1609 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
  7  9  2  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
M  END
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PDB for HMDB0037625 (Allyl tiglate)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.565  -2.874   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.231   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.565  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    7                                                            
CONECT    4    1    6                                                       
CONECT    5    2    7                                                       
CONECT    6    4   10                                                       
CONECT    7    3    5    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    6    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0037625 (Allyl tiglate)

COMPND    HMDB0037625
HETATM    1  C1  UNL     1       3.219   0.822   1.045  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.762  -0.287   0.508  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.298  -0.330  -0.890  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.940  -0.713  -1.003  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.111  -0.035  -0.445  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.138   1.000   0.216  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.505  -0.452  -0.576  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.854  -1.693  -1.363  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.516   0.195  -0.042  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.282   1.415   0.743  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.249   1.718   0.433  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.571   0.884   2.083  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.731  -1.176   1.114  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.511   0.631  -1.368  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.871  -1.098  -1.488  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.123  -1.774  -2.200  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.893  -1.645  -1.731  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.686  -2.537  -0.650  1.00  0.00           H  
HETATM   19  H9  UNL     1      -3.540  -0.192  -0.192  1.00  0.00           H  
HETATM   20  H10 UNL     1      -3.291   1.770   1.108  1.00  0.00           H  
HETATM   21  H11 UNL     1      -1.666   1.258   1.657  1.00  0.00           H  
HETATM   22  H12 UNL     1      -1.826   2.240   0.161  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   13
CONECT    3    4   14   15
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    9    9
CONECT    8   16   17   18
CONECT    9   10   19
CONECT   10   20   21   22
END
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SMILES for HMDB0037625 (Allyl tiglate)

C\C=C(\C)C(=O)OCC=C
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INCHI for HMDB0037625 (Allyl tiglate)

InChI=1S/C8H12O2/c1-4-6-10-8(9)7(3)5-2/h4-5H,1,6H2,2-3H3/b7-5-
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Allyl tiglic acidGenerator
(e)-2-Propenyl 2-methyl-2-butenoateHMDB
2-Methyl-2-propenyl ester(e)-2-butenoic acidHMDB
Allyl (2E)-2-methyl-2-butenoateHMDB
Allyl 2-methylcrotonateHMDB
Allyl trans-2-methyl-2-butenoateHMDB
FEMA 2043HMDB
Tiglic acid, allyl esterHMDB
Chemical FormulaC8H12O2
Average Molecular Weight140.1797
Monoisotopic Molecular Weight140.083729628
IUPAC Nameprop-2-en-1-yl (2Z)-2-methylbut-2-enoate
Traditional Nameprop-2-en-1-yl (2Z)-2-methylbut-2-enoate
CAS Registry Number7493-71-2
SMILES
C\C=C(\C)C(=O)OCC=C
InChI Identifier
InChI=1S/C8H12O2/c1-4-6-10-8(9)7(3)5-2/h4-5H,1,6H2,2-3H3/b7-5-
InChI KeyODOZNBUSHKFCSH-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 effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point153.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP2.075 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB016739
KNApSAcK IDNot Available
Chemspider ID4790366
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6048481
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1003011
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.