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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:04 UTC

Update Date

2022-03-07 02:52:26 UTC

HMDB ID

HMDB0030148

Secondary Accession Numbers

HMDB30148

Metabolite Identification

Common Name

Prehumulinic acid

Description

Prehumulinic acid, also known as prehumulinate, belongs to the class of organic compounds known as vinylogous acids. These are organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety. Prehumulinic acid has been detected, but not quantified in, alcoholic beverages. This could make prehumulinic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Prehumulinic acid.

Structure

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

HMDB0030148
     RDKit          3D
Prehumulinic acid
 44 44  0  0  0  0  0  0  0  0999 V2000
   -6.1138    1.4268    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2499    0.2242    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8162   -0.9542   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9783    0.2091    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1577   -0.9922    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -0.7521   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    0.2372    0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659    1.1936    1.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090   -0.1039    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282    0.8354    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    2.0076    0.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574    0.3700   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737    1.4811   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0945    0.9766   -0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1202    2.0630   -0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4814   -0.2551   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2935   -1.3384   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817   -2.0627   -0.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579   -1.9629   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -2.7262    0.9144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5783    1.7612   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452    2.2478    1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9677    1.0903    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1445   -1.1988   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9916   -1.8082    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7919   -0.6787   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907    1.0637    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125   -1.3195    1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328   -1.8379    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074   -0.3906   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437    0.1388   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474   -0.5236    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613    1.9069    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398    2.2845   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9998    0.6901   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7083    2.0504    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5726    3.0432   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7860    2.0522   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969   -1.1563   -0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1400   -0.2051    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5665   -0.4438   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569   -2.8709   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023   -2.6112   -1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530   -3.1613    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  9 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19  6  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
M  END


  Mrv0541 02241216472D          

 20 20  0  0  0  0            999 V2000
    3.2172   -1.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923   -1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449   -0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5673    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307    1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291    1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396    0.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307    0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291   -0.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976   -2.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172    1.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470    2.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923    0.6594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    2.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030148

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O4/c1-9(2)5-7-11-14(18)13(16(20)15(11)19)12(17)8-6-10(3)4/h5,10-11,15,19-20H,6-8H2,1-4H3

> <INCHI_KEY>
NFUYEMRFZRYITM-UHFFFAOYSA-N

> <FORMULA>
C16H24O4

> <MOLECULAR_WEIGHT>
280.3594

> <EXACT_MASS>
280.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.99717909316829

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)-2-(4-methylpentanoyl)cyclopent-2-en-1-one

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.847391356

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.94388848719284

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.820528235567361

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4954296031770102

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
79.7725

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)-2-(4-methylpentanoyl)cyclopent-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030148
     RDKit          3D
Prehumulinic acid
 44 44  0  0  0  0  0  0  0  0999 V2000
   -6.1138    1.4268    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2499    0.2242    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8162   -0.9542   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9783    0.2091    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1577   -0.9922    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -0.7521   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    0.2372    0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659    1.1936    1.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090   -0.1039    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282    0.8354    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    2.0076    0.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574    0.3700   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737    1.4811   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0945    0.9766   -0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1202    2.0630   -0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4814   -0.2551   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2935   -1.3384   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817   -2.0627   -0.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579   -1.9629   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -2.7262    0.9144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5783    1.7612   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452    2.2478    1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9677    1.0903    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1445   -1.1988   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9916   -1.8082    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7919   -0.6787   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907    1.0637    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125   -1.3195    1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328   -1.8379    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074   -0.3906   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437    0.1388   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474   -0.5236    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613    1.9069    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398    2.2845   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9998    0.6901   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7083    2.0504    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5726    3.0432   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7860    2.0522   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969   -1.1563   -0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1400   -0.2051    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5665   -0.4438   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569   -2.8709   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023   -2.6112   -1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530   -3.1613    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  9 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19  6  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       6.005  -3.542   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.466  -3.234   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.004  -1.847   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.464  -1.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.002   0.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.926   1.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.002   2.463   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.617   2.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.614   2.924   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.154   2.309   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.387   3.233   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.773   2.463   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.927   0.923   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.617   0.462   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.614  -0.462   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.542  -4.466   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.005   3.387   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.461   4.466   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.466   1.231   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.464   3.849   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    8   20                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12                                                            
CONECT   14    5    8   15                                                  
CONECT   15   14                                                            
CONECT   16    2                                                            
CONECT   17   12                                                            
CONECT   18    9                                                            
CONECT   19    6                                                            
CONECT   20    7                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0030148
HETATM    1  C1  UNL     1      -6.114   1.427   0.656  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.250   0.224   0.465  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.816  -0.954  -0.216  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.978   0.209   0.904  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.158  -0.992   0.699  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.968  -0.752  -0.142  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.062   0.237   0.453  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.366   1.194   1.201  1.00  0.00           O  
HETATM    9  C8  UNL     1       0.309  -0.104   0.002  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.428   0.835   0.023  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.300   2.008   0.429  1.00  0.00           O  
HETATM   12  C10 UNL     1       2.757   0.370  -0.457  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.774   1.481  -0.356  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.094   0.977  -0.847  1.00  0.00           C  
HETATM   15  C13 UNL     1       6.120   2.063  -0.756  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.481  -0.255  -0.061  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.293  -1.338  -0.388  1.00  0.00           C  
HETATM   18  O3  UNL     1       1.382  -2.063  -0.890  1.00  0.00           O  
HETATM   19  C16 UNL     1      -1.058  -1.963  -0.251  1.00  0.00           C  
HETATM   20  O4  UNL     1      -1.071  -2.726   0.914  1.00  0.00           O  
HETATM   21  H1  UNL     1      -6.578   1.761  -0.305  1.00  0.00           H  
HETATM   22  H2  UNL     1      -5.545   2.248   1.119  1.00  0.00           H  
HETATM   23  H3  UNL     1      -6.968   1.090   1.304  1.00  0.00           H  
HETATM   24  H4  UNL     1      -5.144  -1.199  -1.065  1.00  0.00           H  
HETATM   25  H5  UNL     1      -5.992  -1.808   0.458  1.00  0.00           H  
HETATM   26  H6  UNL     1      -6.792  -0.679  -0.656  1.00  0.00           H  
HETATM   27  H7  UNL     1      -3.591   1.064   1.399  1.00  0.00           H  
HETATM   28  H8  UNL     1      -2.813  -1.319   1.706  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.733  -1.838   0.256  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.207  -0.391  -1.171  1.00  0.00           H  
HETATM   31  H11 UNL     1       2.644   0.139  -1.548  1.00  0.00           H  
HETATM   32  H12 UNL     1       3.047  -0.524   0.123  1.00  0.00           H  
HETATM   33  H13 UNL     1       3.861   1.907   0.652  1.00  0.00           H  
HETATM   34  H14 UNL     1       3.440   2.284  -1.066  1.00  0.00           H  
HETATM   35  H15 UNL     1       5.000   0.690  -1.921  1.00  0.00           H  
HETATM   36  H16 UNL     1       6.708   2.050   0.183  1.00  0.00           H  
HETATM   37  H17 UNL     1       5.573   3.043  -0.782  1.00  0.00           H  
HETATM   38  H18 UNL     1       6.786   2.052  -1.641  1.00  0.00           H  
HETATM   39  H19 UNL     1       4.997  -1.156  -0.501  1.00  0.00           H  
HETATM   40  H20 UNL     1       5.140  -0.205   0.994  1.00  0.00           H  
HETATM   41  H21 UNL     1       6.566  -0.444  -0.084  1.00  0.00           H  
HETATM   42  H22 UNL     1       1.757  -2.871  -0.394  1.00  0.00           H  
HETATM   43  H23 UNL     1      -1.302  -2.611  -1.102  1.00  0.00           H  
HETATM   44  H24 UNL     1      -1.953  -3.161   1.009  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4    4
CONECT    3   24   25   26
CONECT    4    5   27
CONECT    5    6   28   29
CONECT    6    7   19   30
CONECT    7    8    8    9
CONECT    9   10   17   17
CONECT   10   11   11   12
CONECT   12   13   31   32
CONECT   13   14   33   34
CONECT   14   15   16   35
CONECT   15   36   37   38
CONECT   16   39   40   41
CONECT   17   18   19
CONECT   18   42
CONECT   19   20   43
CONECT   20   44
END

HMDB0030148
     RDKit          3D
Prehumulinic acid
 44 44  0  0  0  0  0  0  0  0999 V2000
   -6.1138    1.4268    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2499    0.2242    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8162   -0.9542   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9783    0.2091    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1577   -0.9922    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -0.7521   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    0.2372    0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659    1.1936    1.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090   -0.1039    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282    0.8354    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    2.0076    0.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574    0.3700   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737    1.4811   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0945    0.9766   -0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1202    2.0630   -0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4814   -0.2551   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2935   -1.3384   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817   -2.0627   -0.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579   -1.9629   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -2.7262    0.9144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5783    1.7612   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452    2.2478    1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9677    1.0903    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1445   -1.1988   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9916   -1.8082    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7919   -0.6787   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907    1.0637    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125   -1.3195    1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328   -1.8379    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074   -0.3906   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437    0.1388   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474   -0.5236    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613    1.9069    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398    2.2845   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9998    0.6901   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7083    2.0504    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5726    3.0432   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7860    2.0522   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969   -1.1563   -0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1400   -0.2051    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5665   -0.4438   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569   -2.8709   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023   -2.6112   -1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530   -3.1613    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  9 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19  6  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Prehumulinate	Generator

Chemical Formula

C₁₆H₂₄O₄

Average Molecular Weight

280.3594

Monoisotopic Molecular Weight

280.167459256

IUPAC Name

3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)-2-(4-methylpentanoyl)cyclopent-2-en-1-one

Traditional Name

3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)-2-(4-methylpentanoyl)cyclopent-2-en-1-one

CAS Registry Number

Not Available

SMILES

CC(C)CCC(=O)C1=C(O)C(O)C(CC=C(C)C)C1=O

InChI Identifier

InChI=1S/C16H24O4/c1-9(2)5-7-11-14(18)13(16(20)15(11)19)12(17)8-6-10(3)4/h5,10-11,15,19-20H,6-8H2,1-4H3

InChI Key

NFUYEMRFZRYITM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vinylogous acids. These are organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Vinylogous acids

Sub Class

Not Available

Direct Parent

Vinylogous acids

Alternative Parents

Substituents

Vinylogous acid
Cyclic ketone
Secondary alcohol
Ketone
Enol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030148)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030148)

Source

Exogenous

Food

Food (HMDB: HMDB0030148)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Endogenous (HMDB: HMDB0030148)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0030148)

Role

Biological role

Energy source (HMDB: HMDB0030148)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030148)

Emulsifier (HMDB: HMDB0030148)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	96.5 - 97.5 °C	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	0.76 g/L	ALOGPS
logP	2.24	ALOGPS
logP	2.85	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	1.82	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	79.77 m³·mol⁻¹	ChemAxon
Polarizability	32 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	173.532	30932474
DeepCCS	[M-H]-	171.174	30932474
DeepCCS	[M-2H]-	204.059	30932474
DeepCCS	[M+Na]+	179.625	30932474
AllCCS	[M+H]+	168.8	32859911
AllCCS	[M+H-H2O]+	165.5	32859911
AllCCS	[M+NH4]+	171.9	32859911
AllCCS	[M+Na]+	172.7	32859911
AllCCS	[M-H]-	172.8	32859911
AllCCS	[M+Na-2H]-	173.5	32859911
AllCCS	[M+HCOO]-	174.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prehumulinic acid	CC(C)CCC(=O)C1=C(O)C(O)C(CC=C(C)C)C1=O	3266.4	Standard polar	33892256
Prehumulinic acid	CC(C)CCC(=O)C1=C(O)C(O)C(CC=C(C)C)C1=O	1913.0	Standard non polar	33892256
Prehumulinic acid	CC(C)CCC(=O)C1=C(O)C(O)C(CC=C(C)C)C1=O	1957.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Prehumulinic acid,1TMS,isomer #1	CC(C)=CCC1C(=O)C(C(=O)CCC(C)C)=C(O[Si](C)(C)C)C1O	2141.5	Semi standard non polar	33892256
Prehumulinic acid,1TMS,isomer #2	CC(C)=CCC1C(=O)C(C(=O)CCC(C)C)=C(O)C1O[Si](C)(C)C	2134.9	Semi standard non polar	33892256
Prehumulinic acid,1TMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C)C(C(=O)CCC(C)C)=C(O)C1O	2149.8	Semi standard non polar	33892256
Prehumulinic acid,1TMS,isomer #4	CC(C)=CCC1C(=O)C(C(=CCC(C)C)O[Si](C)(C)C)=C(O)C1O	2208.0	Semi standard non polar	33892256
Prehumulinic acid,2TMS,isomer #1	CC(C)=CCC1C(=O)C(C(=O)CCC(C)C)=C(O[Si](C)(C)C)C1O[Si](C)(C)C	2218.2	Semi standard non polar	33892256
Prehumulinic acid,2TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C(C(=O)CCC(C)C)=C(O[Si](C)(C)C)C1O	2226.8	Semi standard non polar	33892256
Prehumulinic acid,2TMS,isomer #3	CC(C)=CCC1C(=O)C(C(=CCC(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C1O	2288.9	Semi standard non polar	33892256
Prehumulinic acid,2TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C(C(=O)CCC(C)C)=C(O)C1O[Si](C)(C)C	2248.8	Semi standard non polar	33892256
Prehumulinic acid,2TMS,isomer #5	CC(C)=CCC1C(=O)C(C(=CCC(C)C)O[Si](C)(C)C)=C(O)C1O[Si](C)(C)C	2270.7	Semi standard non polar	33892256
Prehumulinic acid,2TMS,isomer #6	CC(C)=CCC1=C(O[Si](C)(C)C)C(C(=CCC(C)C)O[Si](C)(C)C)=C(O)C1O	2322.4	Semi standard non polar	33892256
Prehumulinic acid,3TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C(C(=O)CCC(C)C)=C(O[Si](C)(C)C)C1O[Si](C)(C)C	2276.8	Semi standard non polar	33892256
Prehumulinic acid,3TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C(C(=O)CCC(C)C)=C(O[Si](C)(C)C)C1O[Si](C)(C)C	2276.2	Standard non polar	33892256
Prehumulinic acid,3TMS,isomer #2	CC(C)=CCC1C(=O)C(C(=CCC(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C1O[Si](C)(C)C	2317.7	Semi standard non polar	33892256
Prehumulinic acid,3TMS,isomer #2	CC(C)=CCC1C(=O)C(C(=CCC(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C1O[Si](C)(C)C	2279.2	Standard non polar	33892256
Prehumulinic acid,3TMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C)C(C(=CCC(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C1O	2336.3	Semi standard non polar	33892256
Prehumulinic acid,3TMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C)C(C(=CCC(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C1O	2288.0	Standard non polar	33892256
Prehumulinic acid,3TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C(C(=CCC(C)C)O[Si](C)(C)C)=C(O)C1O[Si](C)(C)C	2362.9	Semi standard non polar	33892256
Prehumulinic acid,3TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C(C(=CCC(C)C)O[Si](C)(C)C)=C(O)C1O[Si](C)(C)C	2283.2	Standard non polar	33892256
Prehumulinic acid,4TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C(C(=CCC(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C1O[Si](C)(C)C	2334.3	Semi standard non polar	33892256
Prehumulinic acid,4TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C(C(=CCC(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C1O[Si](C)(C)C	2372.8	Standard non polar	33892256
Prehumulinic acid,1TBDMS,isomer #1	CC(C)=CCC1C(=O)C(C(=O)CCC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1O	2381.9	Semi standard non polar	33892256
Prehumulinic acid,1TBDMS,isomer #2	CC(C)=CCC1C(=O)C(C(=O)CCC(C)C)=C(O)C1O[Si](C)(C)C(C)(C)C	2381.4	Semi standard non polar	33892256
Prehumulinic acid,1TBDMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(C(=O)CCC(C)C)=C(O)C1O	2387.8	Semi standard non polar	33892256
Prehumulinic acid,1TBDMS,isomer #4	CC(C)=CCC1C(=O)C(C(=CCC(C)C)O[Si](C)(C)C(C)(C)C)=C(O)C1O	2429.1	Semi standard non polar	33892256
Prehumulinic acid,2TBDMS,isomer #1	CC(C)=CCC1C(=O)C(C(=O)CCC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2665.7	Semi standard non polar	33892256
Prehumulinic acid,2TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(C(=O)CCC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1O	2677.7	Semi standard non polar	33892256
Prehumulinic acid,2TBDMS,isomer #3	CC(C)=CCC1C(=O)C(C(=CCC(C)C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C1O	2713.7	Semi standard non polar	33892256
Prehumulinic acid,2TBDMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(C(=O)CCC(C)C)=C(O)C1O[Si](C)(C)C(C)(C)C	2683.4	Semi standard non polar	33892256
Prehumulinic acid,2TBDMS,isomer #5	CC(C)=CCC1C(=O)C(C(=CCC(C)C)O[Si](C)(C)C(C)(C)C)=C(O)C1O[Si](C)(C)C(C)(C)C	2702.3	Semi standard non polar	33892256
Prehumulinic acid,2TBDMS,isomer #6	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(C(=CCC(C)C)O[Si](C)(C)C(C)(C)C)=C(O)C1O	2750.5	Semi standard non polar	33892256
Prehumulinic acid,3TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(C(=O)CCC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2933.0	Semi standard non polar	33892256
Prehumulinic acid,3TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(C(=O)CCC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2811.7	Standard non polar	33892256
Prehumulinic acid,3TBDMS,isomer #2	CC(C)=CCC1C(=O)C(C(=CCC(C)C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2963.4	Semi standard non polar	33892256
Prehumulinic acid,3TBDMS,isomer #2	CC(C)=CCC1C(=O)C(C(=CCC(C)C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2821.7	Standard non polar	33892256
Prehumulinic acid,3TBDMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(C(=CCC(C)C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C1O	2997.7	Semi standard non polar	33892256
Prehumulinic acid,3TBDMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(C(=CCC(C)C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C1O	2830.3	Standard non polar	33892256
Prehumulinic acid,3TBDMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(C(=CCC(C)C)O[Si](C)(C)C(C)(C)C)=C(O)C1O[Si](C)(C)C(C)(C)C	2975.8	Semi standard non polar	33892256
Prehumulinic acid,3TBDMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(C(=CCC(C)C)O[Si](C)(C)C(C)(C)C)=C(O)C1O[Si](C)(C)C(C)(C)C	2829.5	Standard non polar	33892256
Prehumulinic acid,4TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(C(=CCC(C)C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3194.2	Semi standard non polar	33892256
Prehumulinic acid,4TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(C(=CCC(C)C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3070.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Prehumulinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-8890000000-507542d2f7340948dfb1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prehumulinic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0a6r-9114500000-b65b6b8cdad03e9244e7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prehumulinic acid 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 - Prehumulinic acid 10V, Positive-QTOF	splash10-001i-1190000000-4483c575c6efe3331045	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehumulinic acid 20V, Positive-QTOF	splash10-05o9-6790000000-6e27034ed307c50ecbfe	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehumulinic acid 40V, Positive-QTOF	splash10-00lr-9300000000-a7e8bad562b2285b7697	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehumulinic acid 10V, Negative-QTOF	splash10-004i-0190000000-70bc357c0954113ccd31	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehumulinic acid 20V, Negative-QTOF	splash10-01si-3970000000-6ae7680efb6b2a499415	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehumulinic acid 40V, Negative-QTOF	splash10-06sl-9630000000-5a20f6cb004f5b2b5171	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehumulinic acid 10V, Negative-QTOF	splash10-004i-0090000000-8597d5b937876f2bed9f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehumulinic acid 20V, Negative-QTOF	splash10-004i-0980000000-4213e938876d0c9ec863	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehumulinic acid 40V, Negative-QTOF	splash10-07s3-9820000000-6ab1f5da02e51448ac0c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehumulinic acid 10V, Positive-QTOF	splash10-001i-0090000000-547a641924430fe1ddb1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehumulinic acid 20V, Positive-QTOF	splash10-001i-9670000000-e8b3b0a71ab002468a1b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehumulinic acid 40V, Positive-QTOF	splash10-00rx-9410000000-8c78807105f116415770	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
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

FDB001956

KNApSAcK ID

Not Available

Chemspider ID

35013147

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Prehumulinic acid (HMDB0030148)

MOL for HMDB0030148 (Prehumulinic acid)

3D MOL for HMDB0030148 (Prehumulinic acid)

3D SDF for HMDB0030148 (Prehumulinic acid)

3D-SDF for HMDB0030148 (Prehumulinic acid)

PDB for HMDB0030148 (Prehumulinic acid)

3D PDB for HMDB0030148 (Prehumulinic acid)

SMILES for HMDB0030148 (Prehumulinic acid)

INCHI for HMDB0030148 (Prehumulinic acid)

Structure for HMDB0030148 (Prehumulinic acid)

3D Structure for HMDB0030148 (Prehumulinic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra