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Showing metabocard for Isoacoramone (HMDB0040629)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:11:33 UTC
Update Date2022-03-07 02:56:40 UTC
HMDB IDHMDB0040629
Secondary Accession Numbers
  • HMDB40629
Metabolite Identification
Common NameIsoacoramone
DescriptionIsoacoramone belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Isoacoramone has been detected, but not quantified in, herbs and spices and root vegetables. This could make isoacoramone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isoacoramone.
Structure
Data?1563863570
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040629 (Isoacoramone)


  Mrv0541 05061311592D          

 16 16  0  0  0  0            999 V2000
    1.4289    3.3000    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   -1.6500    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
    0.0000    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
    0.7145    2.0625    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  2  0  0  0  0
 14  2  1  0  0  0  0
 14 10  1  0  0  0  0
 15  3  1  0  0  0  0
 15 11  1  0  0  0  0
 16  4  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040629 (Isoacoramone)

HMDB0040629
     RDKit          3D
Isoacoramone
 32 32  0  0  0  0  0  0  0  0999 V2000
    4.4795    0.3931    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.7257    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506   -0.3338    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294   -1.2925    1.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -0.3235    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994   -1.3237    0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632   -1.3521    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599   -2.3689    1.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072   -3.3858    1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -0.3094   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -0.3670   -0.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1866    0.5443   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313    0.6870   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382    0.7036   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    1.7297   -0.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781    2.7911   -1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406   -0.0659    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   -0.4027   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2717    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9841    0.7161   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    1.7269    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -2.1208    1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -2.9705    2.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -3.8580    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097   -4.1918    2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462    1.5642   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979    0.2084   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868    0.7097   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121    1.4752   -1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677    3.1623   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    3.6796   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865    2.5777   -2.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  6 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 16 30  1  0
 16 31  1  0
 16 32  1  0
M  END
Download

3D SDF for HMDB0040629 (Isoacoramone)


  Mrv0541 05061311592D          

 16 16  0  0  0  0            999 V2000
    1.4289    3.3000    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   -1.6500    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
    0.0000    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
    0.7145    2.0625    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  2  0  0  0  0
 14  2  1  0  0  0  0
 14 10  1  0  0  0  0
 15  3  1  0  0  0  0
 15 11  1  0  0  0  0
 16  4  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040629

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)C1=CC(OC)=C(OC)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O4/c1-5-9(13)8-6-11(15-3)12(16-4)7-10(8)14-2/h6-7H,5H2,1-4H3

> <INCHI_KEY>
KUQHFNICKXWOBZ-UHFFFAOYSA-N

> <FORMULA>
C12H16O4

> <MOLECULAR_WEIGHT>
224.253

> <EXACT_MASS>
224.104859

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.863651379216172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,4,5-trimethoxyphenyl)propan-1-one

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.7584153846666664

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.24936202847905

> <JCHEM_PKA_STRONGEST_BASIC>
-4.413700639885468

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
60.477300000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,4,5-trimethoxyphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040629 (Isoacoramone)

HMDB0040629
     RDKit          3D
Isoacoramone
 32 32  0  0  0  0  0  0  0  0999 V2000
    4.4795    0.3931    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.7257    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506   -0.3338    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294   -1.2925    1.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -0.3235    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994   -1.3237    0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632   -1.3521    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599   -2.3689    1.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072   -3.3858    1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -0.3094   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -0.3670   -0.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1866    0.5443   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313    0.6870   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382    0.7036   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    1.7297   -0.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781    2.7911   -1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406   -0.0659    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   -0.4027   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2717    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9841    0.7161   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    1.7269    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -2.1208    1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -2.9705    2.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -3.8580    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097   -4.1918    2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462    1.5642   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979    0.2084   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868    0.7097   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121    1.4752   -1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677    3.1623   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    3.6796   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865    2.5777   -2.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  6 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 16 30  1  0
 16 31  1  0
 16 32  1  0
M  END
Download

PDB for HMDB0040629 (Isoacoramone)

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       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5    1    9                                                       
CONECT    6    8   11                                                       
CONECT    7   10   12                                                       
CONECT    8    6    9   10                                                  
CONECT    9    5    8   13                                                  
CONECT   10    7    8   14                                                  
CONECT   11    6   12   15                                                  
CONECT   12    7   11   16                                                  
CONECT   13    9                                                            
CONECT   14    2   10                                                       
CONECT   15    3   11                                                       
CONECT   16    4   12                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
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3D PDB for HMDB0040629 (Isoacoramone)

COMPND    HMDB0040629
HETATM    1  C1  UNL     1       4.480   0.393   0.407  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.043   0.726   0.000  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.151  -0.334   0.529  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.629  -1.292   1.198  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.702  -0.323   0.306  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.099  -1.324   0.815  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.463  -1.352   0.631  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.260  -2.369   1.151  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.607  -3.386   1.886  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.036  -0.309  -0.109  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.402  -0.367  -0.275  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.187   0.544  -0.964  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.231   0.687  -0.615  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.138   0.704  -0.422  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.889   1.730  -0.956  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.378   2.791  -1.698  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.441  -0.066   1.414  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.850  -0.403  -0.285  1.00  0.00           H  
HETATM   19  H3  UNL     1       5.135   1.272   0.363  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.984   0.716  -1.090  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.768   1.727   0.410  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.360  -2.121   1.384  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.152  -2.971   2.816  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.847  -3.858   1.231  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.310  -4.192   2.183  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.746   1.564  -1.046  1.00  0.00           H  
HETATM   27  H11 UNL     1      -4.398   0.208  -1.989  1.00  0.00           H  
HETATM   28  H12 UNL     1      -5.187   0.710  -0.466  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.712   1.475  -1.181  1.00  0.00           H  
HETATM   30  H14 UNL     1      -0.568   3.162  -1.223  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.071   3.680  -1.651  1.00  0.00           H  
HETATM   32  H16 UNL     1       0.186   2.578  -2.753  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4    4    5
CONECT    5    6    6   14
CONECT    6    7   22
CONECT    7    8   10   10
CONECT    8    9
CONECT    9   23   24   25
CONECT   10   11   13
CONECT   11   12
CONECT   12   26   27   28
CONECT   13   14   14   29
CONECT   14   15
CONECT   15   16
CONECT   16   30   31   32
END
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SMILES for HMDB0040629 (Isoacoramone)

CCC(=O)C1=CC(OC)=C(OC)C=C1OC
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INCHI for HMDB0040629 (Isoacoramone)

InChI=1S/C12H16O4/c1-5-9(13)8-6-11(15-3)12(16-4)7-10(8)14-2/h6-7H,5H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(2,4,5-Trimethoxyphenyl)-1-propanoneHMDB
2',4',5'-TrimethoxypropiophenoneHMDB
IsoacoramoneMeSH
Chemical FormulaC12H16O4
Average Molecular Weight224.253
Monoisotopic Molecular Weight224.104859
IUPAC Name1-(2,4,5-trimethoxyphenyl)propan-1-one
Traditional Name1-(2,4,5-trimethoxyphenyl)propan-1-one
CAS Registry Number3904-18-5
SMILES
CCC(=O)C1=CC(OC)=C(OC)C=C1OC
InChI Identifier
InChI=1S/C12H16O4/c1-5-9(13)8-6-11(15-3)12(16-4)7-10(8)14-2/h6-7H,5H2,1-4H3
InChI KeyKUQHFNICKXWOBZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Phenylpropane
  • Phenoxy compound
  • Methoxybenzene
  • Aryl alkyl ketone
  • Phenol ether
  • Benzoyl
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Ether
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point108.5 - 109.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility793.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.49 g/LALOGPS
logP2.08ALOGPS
logP1.76ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)16.25ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity60.48 m³·mol⁻¹ChemAxon
Polarizability23.86 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+153.29531661259
DarkChem[M-H]-152.98131661259
DeepCCS[M+H]+148.11330932474
DeepCCS[M-H]-145.75530932474
DeepCCS[M-2H]-179.44830932474
DeepCCS[M+Na]+154.29930932474
AllCCS[M+H]+150.832859911
AllCCS[M+H-H2O]+146.832859911
AllCCS[M+NH4]+154.432859911
AllCCS[M+Na]+155.532859911
AllCCS[M-H]-153.132859911
AllCCS[M+Na-2H]-153.732859911
AllCCS[M+HCOO]-154.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IsoacoramoneCCC(=O)C1=CC(OC)=C(OC)C=C1OC2707.4Standard polar33892256
IsoacoramoneCCC(=O)C1=CC(OC)=C(OC)C=C1OC1747.9Standard non polar33892256
IsoacoramoneCCC(=O)C1=CC(OC)=C(OC)C=C1OC1831.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isoacoramone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0aos-3920000000-122ecfc19a9d82bb36eb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoacoramone 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 - Isoacoramone 10V, Positive-QTOFsplash10-004i-0290000000-3e4b882137c42720fff92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoacoramone 20V, Positive-QTOFsplash10-0a6r-8890000000-97dd846ceb90c3959ed22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoacoramone 40V, Positive-QTOFsplash10-0pbi-9600000000-85302a4a89e9c7b14e842017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoacoramone 10V, Negative-QTOFsplash10-00di-0090000000-182f14f63624063cd40f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoacoramone 20V, Negative-QTOFsplash10-0avi-2970000000-7fb8d577f76d6ceb4ea72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoacoramone 40V, Negative-QTOFsplash10-056r-2900000000-1e16d749d0dd101288b22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoacoramone 10V, Positive-QTOFsplash10-004i-0090000000-ab8983f3efe4ba8e93882021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoacoramone 20V, Positive-QTOFsplash10-004i-0290000000-5aaf0ce078b3ae0709152021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoacoramone 40V, Positive-QTOFsplash10-001i-7900000000-8512a452f720cae75e272021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoacoramone 10V, Negative-QTOFsplash10-00di-0090000000-63cf05550b3aa1e54b702021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoacoramone 20V, Negative-QTOFsplash10-00di-0590000000-942454ce781dc1da0de52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoacoramone 40V, Negative-QTOFsplash10-0a4i-9800000000-ed17c1164df795d668742021-09-25Wishart LabView Spectrum
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 IDFDB020420
KNApSAcK IDC00050855
Chemspider ID610798
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound700861
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1619721
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.. .