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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:15:50 UTC

Update Date

2022-03-07 02:54:49 UTC

HMDB ID

HMDB0036205

Secondary Accession Numbers

HMDB36205

Metabolite Identification

Common Name

alpha-Amylcinnamyl isovalerate

Description

alpha-Amylcinnamyl isovalerate 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 very few articles have been published on alpha-Amylcinnamyl isovalerate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0036205
     RDKit          3D
alpha-Amylcinnamyl isovalerate
 49 49  0  0  0  0  0  0  0  0999 V2000
   -4.6757   -4.7114    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2506   -3.2627    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308   -3.0855   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363   -1.5963   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713   -1.2506   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766    0.2398   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    1.0580   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826    2.5001    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1077    3.0519    1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675    4.4286    1.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967    5.2360    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742    4.6723   -0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194    3.2850   -1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742    0.8085   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742    0.1656   -0.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133    0.4755   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    1.3403   -1.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   -0.2717    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740    0.1179    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860   -0.7366    1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5844   -0.2084   -0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5481   -5.1089    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7335   -4.7535   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0808   -5.2630   -0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9002   -2.6259   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3174   -2.8385    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -3.3648   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120   -3.6110    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984   -1.0738   -0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498   -1.3322    0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094   -1.4635   -1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -1.8008   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503    0.5622    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057    2.4425    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124    4.8909    2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350    6.3128    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    5.2730   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    2.8452   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344    1.8668   -0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.6637   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780   -1.3688    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3576    0.0278    1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131    1.1679    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7880   -0.2625    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3765   -1.7324    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.8308    1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5115    0.6415   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -1.0670   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6619   -0.4529   -0.8137 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 13  8  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
M  END


  Mrv0541 05061308562D          

 21 21  0  0  0  0            999 V2000
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16 13  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 20 19  2  0  0  0  0
 21 15  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036205

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C(COC(=O)CC(C)C)=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O2/c1-4-5-7-12-18(14-17-10-8-6-9-11-17)15-21-19(20)13-16(2)3/h6,8-11,14,16H,4-5,7,12-13,15H2,1-3H3/b18-14-

> <INCHI_KEY>
RNKTVAMGERKTEZ-JXAWBTAJSA-N

> <FORMULA>
C19H28O2

> <MOLECULAR_WEIGHT>
288.4244

> <EXACT_MASS>
288.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.428864032702236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-(phenylmethylidene)heptyl 3-methylbutanoate

> <ALOGPS_LOGP>
5.87

> <JCHEM_LOGP>
5.710696672333333

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0468120453054555

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
88.80649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-(phenylmethylidene)heptyl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036205
     RDKit          3D
alpha-Amylcinnamyl isovalerate
 49 49  0  0  0  0  0  0  0  0999 V2000
   -4.6757   -4.7114    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2506   -3.2627    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308   -3.0855   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363   -1.5963   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713   -1.2506   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766    0.2398   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    1.0580   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826    2.5001    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1077    3.0519    1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675    4.4286    1.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967    5.2360    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742    4.6723   -0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194    3.2850   -1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742    0.8085   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742    0.1656   -0.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133    0.4755   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    1.3403   -1.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   -0.2717    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740    0.1179    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860   -0.7366    1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5844   -0.2084   -0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5481   -5.1089    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7335   -4.7535   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0808   -5.2630   -0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9002   -2.6259   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3174   -2.8385    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -3.3648   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120   -3.6110    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984   -1.0738   -0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498   -1.3322    0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094   -1.4635   -1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -1.8008   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503    0.5622    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057    2.4425    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124    4.8909    2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350    6.3128    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    5.2730   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    2.8452   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344    1.8668   -0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.6637   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780   -1.3688    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3576    0.0278    1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131    1.1679    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7880   -0.2625    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3765   -1.7324    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.8308    1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5115    0.6415   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -1.0670   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6619   -0.4529   -0.8137 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 13  8  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
M  END

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      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   16                                                            
CONECT    3   16                                                            
CONECT    4    1    5                                                       
CONECT    5    4    7                                                       
CONECT    6    8    9                                                       
CONECT    7    5   12                                                       
CONECT    8    6   10                                                       
CONECT    9    6   11                                                       
CONECT   10    8   17                                                       
CONECT   11    9   17                                                       
CONECT   12    7   18                                                       
CONECT   13   16   19                                                       
CONECT   14   17   18                                                       
CONECT   15   18   21                                                       
CONECT   16    2    3   13                                                  
CONECT   17   10   11   14                                                  
CONECT   18   12   14   15                                                  
CONECT   19   13   20   21                                                  
CONECT   20   19                                                            
CONECT   21   15   19                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0036205
HETATM    1  C1  UNL     1      -4.676  -4.711   0.170  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.251  -3.263   0.194  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.831  -3.085  -0.300  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.536  -1.596  -0.224  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.171  -1.251  -0.679  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.977   0.240  -0.558  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.897   1.058  -0.101  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.783   2.500   0.035  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.108   3.052   1.266  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.067   4.429   1.462  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.697   5.236   0.406  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.374   4.672  -0.820  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.419   3.285  -1.003  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.374   0.808  -0.920  1.00  0.00           C  
HETATM   15  O1  UNL     1       1.374   0.166  -0.122  1.00  0.00           O  
HETATM   16  C15 UNL     1       2.713   0.475  -0.229  1.00  0.00           C  
HETATM   17  O2  UNL     1       3.050   1.340  -1.046  1.00  0.00           O  
HETATM   18  C16 UNL     1       3.638  -0.272   0.660  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.074   0.118   0.480  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.886  -0.737   1.459  1.00  0.00           C  
HETATM   21  C19 UNL     1       5.584  -0.208  -0.906  1.00  0.00           C  
HETATM   22  H1  UNL     1      -4.548  -5.109   1.189  1.00  0.00           H  
HETATM   23  H2  UNL     1      -5.733  -4.754  -0.110  1.00  0.00           H  
HETATM   24  H3  UNL     1      -4.081  -5.263  -0.581  1.00  0.00           H  
HETATM   25  H4  UNL     1      -4.900  -2.626  -0.445  1.00  0.00           H  
HETATM   26  H5  UNL     1      -4.317  -2.839   1.216  1.00  0.00           H  
HETATM   27  H6  UNL     1      -2.735  -3.365  -1.366  1.00  0.00           H  
HETATM   28  H7  UNL     1      -2.112  -3.611   0.352  1.00  0.00           H  
HETATM   29  H8  UNL     1      -3.298  -1.074  -0.827  1.00  0.00           H  
HETATM   30  H9  UNL     1      -2.650  -1.332   0.844  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.109  -1.463  -1.781  1.00  0.00           H  
HETATM   32  H11 UNL     1      -0.365  -1.801  -0.194  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.850   0.562   0.206  1.00  0.00           H  
HETATM   34  H13 UNL     1      -2.406   2.443   2.120  1.00  0.00           H  
HETATM   35  H14 UNL     1      -2.312   4.891   2.400  1.00  0.00           H  
HETATM   36  H15 UNL     1      -1.635   6.313   0.463  1.00  0.00           H  
HETATM   37  H16 UNL     1      -1.084   5.273  -1.658  1.00  0.00           H  
HETATM   38  H17 UNL     1      -1.182   2.845  -1.956  1.00  0.00           H  
HETATM   39  H18 UNL     1       0.434   1.867  -0.600  1.00  0.00           H  
HETATM   40  H19 UNL     1       0.622   0.664  -1.963  1.00  0.00           H  
HETATM   41  H20 UNL     1       3.478  -1.369   0.604  1.00  0.00           H  
HETATM   42  H21 UNL     1       3.358   0.028   1.707  1.00  0.00           H  
HETATM   43  H22 UNL     1       5.213   1.168   0.748  1.00  0.00           H  
HETATM   44  H23 UNL     1       5.788  -0.262   2.454  1.00  0.00           H  
HETATM   45  H24 UNL     1       5.377  -1.732   1.492  1.00  0.00           H  
HETATM   46  H25 UNL     1       6.935  -0.831   1.152  1.00  0.00           H  
HETATM   47  H26 UNL     1       5.511   0.641  -1.600  1.00  0.00           H  
HETATM   48  H27 UNL     1       5.032  -1.067  -1.344  1.00  0.00           H  
HETATM   49  H28 UNL     1       6.662  -0.453  -0.814  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7    7   14
CONECT    7    8   33
CONECT    8    9    9   13
CONECT    9   10   34
CONECT   10   11   11   35
CONECT   11   12   36
CONECT   12   13   13   37
CONECT   13   38
CONECT   14   15   39   40
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   41   42
CONECT   19   20   21   43
CONECT   20   44   45   46
CONECT   21   47   48   49
END

HMDB0036205
     RDKit          3D
alpha-Amylcinnamyl isovalerate
 49 49  0  0  0  0  0  0  0  0999 V2000
   -4.6757   -4.7114    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2506   -3.2627    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308   -3.0855   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363   -1.5963   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713   -1.2506   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766    0.2398   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    1.0580   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826    2.5001    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1077    3.0519    1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675    4.4286    1.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967    5.2360    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742    4.6723   -0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194    3.2850   -1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742    0.8085   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742    0.1656   -0.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133    0.4755   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    1.3403   -1.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   -0.2717    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740    0.1179    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860   -0.7366    1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5844   -0.2084   -0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5481   -5.1089    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7335   -4.7535   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0808   -5.2630   -0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9002   -2.6259   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3174   -2.8385    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -3.3648   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120   -3.6110    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984   -1.0738   -0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498   -1.3322    0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094   -1.4635   -1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -1.8008   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503    0.5622    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057    2.4425    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124    4.8909    2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350    6.3128    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    5.2730   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    2.8452   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344    1.8668   -0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.6637   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780   -1.3688    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3576    0.0278    1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131    1.1679    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7880   -0.2625    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3765   -1.7324    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.8308    1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5115    0.6415   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -1.0670   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6619   -0.4529   -0.8137 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 13  8  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-Amylcinnamyl isovalerate	Generator
a-Amylcinnamyl isovaleric acid	Generator
alpha-Amylcinnamyl isovaleric acid	Generator
Α-amylcinnamyl isovalerate	Generator
Α-amylcinnamyl isovaleric acid	Generator
2-(Phenylmethylene)heptyl 3-methylbutanoate	HMDB
2-Benzylidene-1-heptyl isovalerate	HMDB
2-Benzylideneheptyl isovalerate	HMDB
alpha-Amyl-beta-phenylacryl 3-methylbutanoate	HMDB
alpha-Amylcinnamyl isovalerianate	HMDB
alpha-Pentylcinnamyl isovalerate	HMDB
Butanoic acid, 3-methyl-, 2-(phenylmethylene)heptyl ester	HMDB
FEMA 2067	HMDB
Isovaleric acid, beta-pentylcinnamyl ester	HMDB
(2Z)-2-(Phenylmethylidene)heptyl 3-methylbutanoic acid	Generator

Chemical Formula

C₁₉H₂₈O₂

Average Molecular Weight

288.4244

Monoisotopic Molecular Weight

288.20893014

IUPAC Name

(2Z)-2-(phenylmethylidene)heptyl 3-methylbutanoate

Traditional Name

(2Z)-2-(phenylmethylidene)heptyl 3-methylbutanoate

CAS Registry Number

7493-80-3

SMILES

CCCCC\C(COC(=O)CC(C)C)=C\C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H28O2/c1-4-5-7-12-18(14-17-10-8-6-9-11-17)15-21-19(20)13-16(2)3/h6,8-11,14,16H,4-5,7,12-13,15H2,1-3H3/b18-14-

InChI Key

RNKTVAMGERKTEZ-JXAWBTAJSA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cell membrane (HMDB: HMDB0036205)

Cellular substructure

Membrane (HMDB: HMDB0036205)

Source

Exogenous

Food

Food (HMDB: HMDB0036205)

Not Available

Nutrient (HMDB: HMDB0036205)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0036205)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00099 g/L	ALOGPS
logP	5.87	ALOGPS
logP	5.71	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	88.81 m³·mol⁻¹	ChemAxon
Polarizability	35.43 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	171.644	31661259
DarkChem	[M-H]-	168.821	31661259
DeepCCS	[M+H]+	184.247	30932474
DeepCCS	[M-H]-	181.889	30932474
DeepCCS	[M-2H]-	214.775	30932474
DeepCCS	[M+Na]+	190.428	30932474
AllCCS	[M+H]+	173.8	32859911
AllCCS	[M+H-H2O]+	170.6	32859911
AllCCS	[M+NH4]+	176.8	32859911
AllCCS	[M+Na]+	177.6	32859911
AllCCS	[M-H]-	177.9	32859911
AllCCS	[M+Na-2H]-	178.6	32859911
AllCCS	[M+HCOO]-	179.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Amylcinnamyl isovalerate	CCCCC\C(COC(=O)CC(C)C)=C\C1=CC=CC=C1	2555.1	Standard polar	33892256
alpha-Amylcinnamyl isovalerate	CCCCC\C(COC(=O)CC(C)C)=C\C1=CC=CC=C1	2019.8	Standard non polar	33892256
alpha-Amylcinnamyl isovalerate	CCCCC\C(COC(=O)CC(C)C)=C\C1=CC=CC=C1	2059.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Amylcinnamyl isovalerate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-9210000000-6125da8cc84c15a2bbfb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Amylcinnamyl isovalerate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl isovalerate 10V, Positive-QTOF	splash10-000i-6690000000-91565fb9e14affbdb656	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl isovalerate 20V, Positive-QTOF	splash10-000i-9410000000-9eae2515e3c9c2be757c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl isovalerate 40V, Positive-QTOF	splash10-0a4l-9200000000-70315fce65cd0a00a839	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl isovalerate 10V, Negative-QTOF	splash10-0019-6190000000-5f5c05c317b5aaeebb86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl isovalerate 20V, Negative-QTOF	splash10-0f8i-9650000000-14a3b4015adb2a930b9c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl isovalerate 40V, Negative-QTOF	splash10-0pir-9400000000-ad3a67b9c334eeaab1f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl isovalerate 10V, Negative-QTOF	splash10-0udr-2980000000-147fd0eb03d083553045	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl isovalerate 20V, Negative-QTOF	splash10-0uei-9520000000-be8d55e2ddccbdb11d56	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl isovalerate 40V, Negative-QTOF	splash10-014l-9700000000-0ce588a9715cad0d67d8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl isovalerate 10V, Positive-QTOF	splash10-00kr-0900000000-806db1f171d07c38f247	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl isovalerate 20V, Positive-QTOF	splash10-0006-9700000000-e6ecc19408af2d09625f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl isovalerate 40V, Positive-QTOF	splash10-0006-9700000000-c9a1a97f35ddbd4ec746	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015063

KNApSAcK ID

Not Available

Chemspider ID

4940527

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6435835

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for alpha-Amylcinnamyl isovalerate (HMDB0036205)

MOL for HMDB0036205 (alpha-Amylcinnamyl isovalerate)

3D MOL for HMDB0036205 (alpha-Amylcinnamyl isovalerate)

3D SDF for HMDB0036205 (alpha-Amylcinnamyl isovalerate)

3D-SDF for HMDB0036205 (alpha-Amylcinnamyl isovalerate)

PDB for HMDB0036205 (alpha-Amylcinnamyl isovalerate)

3D PDB for HMDB0036205 (alpha-Amylcinnamyl isovalerate)

SMILES for HMDB0036205 (alpha-Amylcinnamyl isovalerate)

INCHI for HMDB0036205 (alpha-Amylcinnamyl isovalerate)

Structure for HMDB0036205 (alpha-Amylcinnamyl isovalerate)

3D Structure for HMDB0036205 (alpha-Amylcinnamyl isovalerate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra