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Showing metabocard for Propyl 2-furanacrylate (HMDB0037733)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:59:23 UTC
Update Date2023-02-21 17:26:01 UTC
HMDB IDHMDB0037733
Secondary Accession Numbers
  • HMDB37733
Metabolite Identification
Common NamePropyl 2-furanacrylate
DescriptionPropyl 2-furanacrylate 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 Propyl 2-furanacrylate.
Structure
Data?1677000361
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037733 (Propyl 2-furanacrylate)


  Mrv0541 05061309592D          

 13 13  0  0  0  0            999 V2000
    0.6656    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199    1.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399    1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850    1.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037733 (Propyl 2-furanacrylate)

HMDB0037733
     RDKit          3D
Propyl 2-furanacrylate
 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.8046   -1.3713    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903   -0.4620   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342   -0.6001    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319    0.1887    0.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792    1.5454    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319    2.1039    0.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6871    2.4338    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    2.0653   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287    0.6873   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    0.3258   -0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549   -1.0319   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -1.4786   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533   -0.4398    0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100   -0.8275    0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179   -2.2351    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210   -1.7652   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -0.8331   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199    0.5722   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117   -0.4190    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078   -1.6617    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480    3.5173    0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    2.8587   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4741    1.0124   -0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6203   -1.6854   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134   -2.5000    0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
M  END
Download

3D SDF for HMDB0037733 (Propyl 2-furanacrylate)


  Mrv0541 05061309592D          

 13 13  0  0  0  0            999 V2000
    0.6656    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199    1.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399    1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850    1.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037733

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCOC(=O)\C=C/C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O3/c1-2-7-13-10(11)6-5-9-4-3-8-12-9/h3-6,8H,2,7H2,1H3/b6-5-

> <INCHI_KEY>
RRFBKGHLBNBFGL-WAYWQWQTSA-N

> <FORMULA>
C10H12O3

> <MOLECULAR_WEIGHT>
180.2005

> <EXACT_MASS>
180.07864425

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.41639437259078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propyl (2Z)-3-(furan-2-yl)prop-2-enoate

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.4548906429999997

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.089759060927946

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
49.49250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl (2Z)-3-(furan-2-yl)prop-2-enoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037733 (Propyl 2-furanacrylate)

HMDB0037733
     RDKit          3D
Propyl 2-furanacrylate
 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.8046   -1.3713    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903   -0.4620   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342   -0.6001    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319    0.1887    0.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792    1.5454    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319    2.1039    0.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6871    2.4338    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    2.0653   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287    0.6873   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    0.3258   -0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549   -1.0319   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -1.4786   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533   -0.4398    0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100   -0.8275    0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179   -2.2351    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210   -1.7652   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -0.8331   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199    0.5722   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117   -0.4190    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078   -1.6617    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480    3.5173    0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    2.8587   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4741    1.0124   -0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6203   -1.6854   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134   -2.5000    0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
M  END
Download

PDB for HMDB0037733 (Propyl 2-furanacrylate)

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       1.242   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.576   6.875   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.014   2.195   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.490   3.660   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.244   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.911   6.875   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.910   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.474   2.195   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.244   4.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.577   6.105   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.577   4.565   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.999   3.660   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.243   6.875   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    7                                                       
CONECT    3    4    8                                                       
CONECT    4    3    9                                                       
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    2   13                                                       
CONECT    8    3   12                                                       
CONECT    9    4    5   12                                                  
CONECT   10    6   11   13                                                  
CONECT   11   10                                                            
CONECT   12    8    9                                                       
CONECT   13    7   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0037733 (Propyl 2-furanacrylate)

COMPND    HMDB0037733
HETATM    1  C1  UNL     1      -3.805  -1.371   0.332  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.690  -0.462  -0.133  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.534  -0.600   0.820  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.432   0.189   0.507  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.379   1.545   0.412  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.532   2.104   0.656  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.687   2.434   0.101  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.902   2.065  -0.169  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.329   0.687  -0.188  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.663   0.326  -0.488  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.755  -1.032  -0.427  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.509  -1.479  -0.100  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.753  -0.440   0.019  1.00  0.00           O  
HETATM   14  H1  UNL     1      -4.510  -0.828   0.994  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.318  -2.235   0.833  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.321  -1.765  -0.574  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.347  -0.833  -1.137  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.020   0.572  -0.291  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.912  -0.419   1.859  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.208  -1.662   0.809  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.448   3.517   0.093  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.654   2.859  -0.398  1.00  0.00           H  
HETATM   23  H10 UNL     1       4.474   1.012  -0.724  1.00  0.00           H  
HETATM   24  H11 UNL     1       4.620  -1.685  -0.596  1.00  0.00           H  
HETATM   25  H12 UNL     1       2.213  -2.500   0.033  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    8   21
CONECT    8    9   22
CONECT    9   10   10   13
CONECT   10   11   23
CONECT   11   12   12   24
CONECT   12   13   25
END
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SMILES for HMDB0037733 (Propyl 2-furanacrylate)

CCCOC(=O)\C=C/C1=CC=CO1
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INCHI for HMDB0037733 (Propyl 2-furanacrylate)

InChI=1S/C10H12O3/c1-2-7-13-10(11)6-5-9-4-3-8-12-9/h3-6,8H,2,7H2,1H3/b6-5-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Propyl 2-furanacrylic acidGenerator
2-Furanacrylic acid, propyl esterHMDB
2-Propenoic acid, 3-(2-furanyl)-, propyl esterHMDB
FEMA 2945HMDB
Propyl 3-(2-furanyl)-2-propenoateHMDB
Propyl 3-(2-furyl)-2-propenoateHMDB
Propyl 3-(2-furyl)acrylateHMDB
Propyl beta-2-furylacrylateHMDB
Propyl beta-furylacrylateHMDB
Chemical FormulaC10H12O3
Average Molecular Weight180.2005
Monoisotopic Molecular Weight180.07864425
IUPAC Namepropyl (2Z)-3-(furan-2-yl)prop-2-enoate
Traditional Namepropyl (2Z)-3-(furan-2-yl)prop-2-enoate
CAS Registry Number623-22-3
SMILES
CCCOC(=O)\C=C/C1=CC=CO1
InChI Identifier
InChI=1S/C10H12O3/c1-2-7-13-10(11)6-5-9-4-3-8-12-9/h3-6,8H,2,7H2,1H3/b6-5-
InChI KeyRRFBKGHLBNBFGL-WAYWQWQTSA-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
  • Furan
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Carbonyl group
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Point119.00 °C. @ 7.00 mm HgThe Good Scents Company Information System
Water Solubility267 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.861 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP2.75ALOGPS
logP2.45ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity49.49 m³·mol⁻¹ChemAxon
Polarizability19.42 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+142.43531661259
DarkChem[M-H]-138.8831661259
DeepCCS[M+H]+144.72330932474
DeepCCS[M-H]-141.49730932474
DeepCCS[M-2H]-177.90630932474
DeepCCS[M+Na]+153.33730932474
AllCCS[M+H]+139.432859911
AllCCS[M+H-H2O]+135.232859911
AllCCS[M+NH4]+143.332859911
AllCCS[M+Na]+144.532859911
AllCCS[M-H]-141.632859911
AllCCS[M+Na-2H]-142.532859911
AllCCS[M+HCOO]-143.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Propyl 2-furanacrylateCCCOC(=O)\C=C/C1=CC=CO12082.6Standard polar33892256
Propyl 2-furanacrylateCCCOC(=O)\C=C/C1=CC=CO11385.0Standard non polar33892256
Propyl 2-furanacrylateCCCOC(=O)\C=C/C1=CC=CO11415.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Propyl 2-furanacrylate GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9700000000-ebe8a60fee96a55d26eb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyl 2-furanacrylate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyl 2-furanacrylate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 2-furanacrylate 10V, Positive-QTOFsplash10-001i-3900000000-97e2ab6c804e158b024a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 2-furanacrylate 20V, Positive-QTOFsplash10-006x-9500000000-d5d8535ecdef810c3c242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 2-furanacrylate 40V, Positive-QTOFsplash10-0006-9100000000-9c798a49f73bb89fd87f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 2-furanacrylate 10V, Negative-QTOFsplash10-00or-1900000000-f809f7128750622f88832016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 2-furanacrylate 20V, Negative-QTOFsplash10-00kr-3900000000-1da0742275d65047a5eb2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 2-furanacrylate 40V, Negative-QTOFsplash10-05n3-9500000000-5c219ec73b8697a5c0ad2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 2-furanacrylate 10V, Negative-QTOFsplash10-056r-6900000000-836351573f34654becfe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 2-furanacrylate 20V, Negative-QTOFsplash10-014l-9500000000-ccc7269e400fa653f0172021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 2-furanacrylate 40V, Negative-QTOFsplash10-014l-9000000000-c23941af2793c9f3096a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 2-furanacrylate 10V, Positive-QTOFsplash10-00ec-8900000000-f37979a8675d2da092732021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 2-furanacrylate 20V, Positive-QTOFsplash10-006x-9300000000-14eb5508d239f80965b72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 2-furanacrylate 40V, Positive-QTOFsplash10-00kf-9200000000-a98722034ff282e9b3812021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB016863
KNApSAcK IDNot Available
Chemspider ID4940517
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6435825
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1034101
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.