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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 21:53:02 UTC

Update Date

2022-09-22 18:35:10 UTC

HMDB ID

HMDB0036715

Secondary Accession Numbers

HMDB36715

Metabolite Identification

Common Name

Matsutakic acid A

Description

Matsutakic acid A, also known as matsutakate a, belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. Matsutakic acid A has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make matsutakic acid a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Matsutakic acid A.

Structure

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

HMDB0036715
     RDKit          3D
Matsutakic acid A
 30 29  0  0  0  0  0  0  0  0999 V2000
   -5.6016    0.4975   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394    0.8822   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2543   -0.3555   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020    0.1269   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463   -1.0256   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093   -0.4784   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448   -0.0415   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    0.4627   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253    1.7905   -0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -0.3671    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197   -1.6845   -0.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    0.0982    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6195    1.2457    0.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -0.7516   -0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1972    1.2098    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7170   -0.5296   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9966    0.5830   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996    1.4493   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452    1.5355    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609   -1.1093   -1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438   -0.7672    0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344    0.6122   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026    0.8258    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905   -1.8067   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465   -1.5037    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    0.3948   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519    2.3767   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911   -0.3047    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154   -1.6234   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2652   -1.7419   -0.0543 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  3  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 14 30  1  0
M  END


  Mrv0541 05061309182D          

 14 13  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  3  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036715

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC#CC(O)C(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O4/c1-2-3-4-5-6-7-8(11)9(12)10(13)14/h8-9,11-12H,2-5H2,1H3,(H,13,14)

> <INCHI_KEY>
VSKXYKGCLVJSEW-UHFFFAOYSA-N

> <FORMULA>
C10H16O4

> <MOLECULAR_WEIGHT>
200.2316

> <EXACT_MASS>
200.104859

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.806211349750114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxydec-4-ynoic acid

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
1.3838153846666663

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.497060129713105

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.612758533825645

> <JCHEM_PKA_STRONGEST_BASIC>
-3.937759084102008

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
51.5387

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxydec-4-ynoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036715
     RDKit          3D
Matsutakic acid A
 30 29  0  0  0  0  0  0  0  0999 V2000
   -5.6016    0.4975   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394    0.8822   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2543   -0.3555   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020    0.1269   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463   -1.0256   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093   -0.4784   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448   -0.0415   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    0.4627   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253    1.7905   -0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -0.3671    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197   -1.6845   -0.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    0.0982    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6195    1.2457    0.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -0.7516   -0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1972    1.2098    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7170   -0.5296   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9966    0.5830   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996    1.4493   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452    1.5355    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609   -1.1093   -1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438   -0.7672    0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344    0.6122   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026    0.8258    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905   -1.8067   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465   -1.5037    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    0.3948   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519    2.3767   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911   -0.3047    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154   -1.6234   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2652   -1.7419   -0.0543 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  3  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 14 30  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      -0.357  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311  -2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.645  -2.874   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.978  -3.644   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.312  -2.874   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.646  -3.644   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.978  -5.184   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      10.312  -1.334   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      12.979  -2.874   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      11.646  -5.184   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   13   14                                                  
CONECT   11    8                                                            
CONECT   12    9                                                            
CONECT   13   10                                                            
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0036715
HETATM    1  C1  UNL     1      -5.602   0.498  -0.455  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.139   0.882  -0.517  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.254  -0.355  -0.367  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.802   0.127  -0.441  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.846  -1.026  -0.302  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.509  -0.478  -0.384  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.645  -0.042  -0.448  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.019   0.463  -0.533  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.025   1.791  -0.179  1.00  0.00           O  
HETATM   10  C9  UNL     1       3.926  -0.367   0.385  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.820  -1.685  -0.090  1.00  0.00           O  
HETATM   12  C10 UNL     1       5.307   0.098   0.279  1.00  0.00           C  
HETATM   13  O3  UNL     1       5.620   1.246   0.648  1.00  0.00           O  
HETATM   14  O4  UNL     1       6.293  -0.752  -0.242  1.00  0.00           O  
HETATM   15  H1  UNL     1      -6.197   1.210   0.165  1.00  0.00           H  
HETATM   16  H2  UNL     1      -5.717  -0.530  -0.060  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.997   0.583  -1.495  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.900   1.449  -1.425  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.945   1.536   0.357  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.461  -1.109  -1.127  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.444  -0.767   0.634  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.634   0.612  -1.421  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.603   0.826   0.390  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.990  -1.807  -1.067  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.046  -1.504   0.680  1.00  0.00           H  
HETATM   26  H12 UNL     1       3.391   0.395  -1.586  1.00  0.00           H  
HETATM   27  H13 UNL     1       3.452   2.377  -0.877  1.00  0.00           H  
HETATM   28  H14 UNL     1       3.491  -0.305   1.396  1.00  0.00           H  
HETATM   29  H15 UNL     1       3.815  -1.623  -1.088  1.00  0.00           H  
HETATM   30  H16 UNL     1       6.265  -1.742  -0.054  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7    7    7
CONECT    7    8
CONECT    8    9   10   26
CONECT    9   27
CONECT   10   11   12   28
CONECT   11   29
CONECT   12   13   13   14
CONECT   14   30
END

HMDB0036715
     RDKit          3D
Matsutakic acid A
 30 29  0  0  0  0  0  0  0  0999 V2000
   -5.6016    0.4975   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394    0.8822   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2543   -0.3555   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020    0.1269   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463   -1.0256   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093   -0.4784   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448   -0.0415   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    0.4627   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253    1.7905   -0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -0.3671    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197   -1.6845   -0.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    0.0982    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6195    1.2457    0.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -0.7516   -0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1972    1.2098    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7170   -0.5296   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9966    0.5830   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996    1.4493   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452    1.5355    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609   -1.1093   -1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438   -0.7672    0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344    0.6122   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026    0.8258    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905   -1.8067   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465   -1.5037    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    0.3948   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519    2.3767   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911   -0.3047    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154   -1.6234   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2652   -1.7419   -0.0543 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  3  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 14 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Matsutakate a	Generator
Masutakic acid a	HMDB
2,3-Dihydroxydec-4-ynoate	HMDB

Chemical Formula

C₁₀H₁₆O₄

Average Molecular Weight

200.2316

Monoisotopic Molecular Weight

200.104859

IUPAC Name

2,3-dihydroxydec-4-ynoic acid

Traditional Name

2,3-dihydroxydec-4-ynoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC#CC(O)C(O)C(O)=O

InChI Identifier

InChI=1S/C10H16O4/c1-2-3-4-5-6-7-8(11)9(12)10(13)14/h8-9,11-12H,2-5H2,1H3,(H,13,14)

InChI Key

VSKXYKGCLVJSEW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Hydroxy fatty acid
Alpha-hydroxy acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Monosaccharide
1,2-diol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036715)
Cytoplasm (HMDB: HMDB0036715)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036715)

Source

Exogenous

Exogenous (HMDB: HMDB0036715)

Food

Food (HMDB: HMDB0036715)

Plant (HMDB: HMDB0036715)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036715)

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	0.46 g/L	ALOGPS
logP	1.14	ALOGPS
logP	1.38	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.61	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	51.54 m³·mol⁻¹	ChemAxon
Polarizability	21.81 Å³	ChemAxon
Number of Rings	0	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
DarkChem	[M+H]+	150.651	31661259
DarkChem	[M-H]-	147.624	31661259
DeepCCS	[M+H]+	143.322	30932474
DeepCCS	[M-H]-	139.374	30932474
DeepCCS	[M-2H]-	176.832	30932474
DeepCCS	[M+Na]+	152.497	30932474
AllCCS	[M+H]+	149.7	32859911
AllCCS	[M+H-H2O]+	145.9	32859911
AllCCS	[M+NH4]+	153.1	32859911
AllCCS	[M+Na]+	154.1	32859911
AllCCS	[M-H]-	146.4	32859911
AllCCS	[M+Na-2H]-	147.5	32859911
AllCCS	[M+HCOO]-	148.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.2 minutes	32390414
Predicted by Siyang on May 30, 2022	11.104 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.51 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	84.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1403.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	284.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	106.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	178.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	154.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	382.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	432.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	158.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	812.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	324.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1117.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	245.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	253.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	452.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	216.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	156.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Matsutakic acid A	CCCCCC#CC(O)C(O)C(O)=O	2932.1	Standard polar	33892256
Matsutakic acid A	CCCCCC#CC(O)C(O)C(O)=O	1648.7	Standard non polar	33892256
Matsutakic acid A	CCCCCC#CC(O)C(O)C(O)=O	1724.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Matsutakic acid A,1TMS,isomer #1	CCCCCC#CC(O[Si](C)(C)C)C(O)C(=O)O	1692.8	Semi standard non polar	33892256
Matsutakic acid A,1TMS,isomer #2	CCCCCC#CC(O)C(O[Si](C)(C)C)C(=O)O	1724.9	Semi standard non polar	33892256
Matsutakic acid A,1TMS,isomer #3	CCCCCC#CC(O)C(O)C(=O)O[Si](C)(C)C	1671.6	Semi standard non polar	33892256
Matsutakic acid A,2TMS,isomer #1	CCCCCC#CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	1781.0	Semi standard non polar	33892256
Matsutakic acid A,2TMS,isomer #2	CCCCCC#CC(O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C	1763.5	Semi standard non polar	33892256
Matsutakic acid A,2TMS,isomer #3	CCCCCC#CC(O)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1782.9	Semi standard non polar	33892256
Matsutakic acid A,3TMS,isomer #1	CCCCCC#CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1823.8	Semi standard non polar	33892256
Matsutakic acid A,1TBDMS,isomer #1	CCCCCC#CC(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	1941.0	Semi standard non polar	33892256
Matsutakic acid A,1TBDMS,isomer #2	CCCCCC#CC(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O	1970.1	Semi standard non polar	33892256
Matsutakic acid A,1TBDMS,isomer #3	CCCCCC#CC(O)C(O)C(=O)O[Si](C)(C)C(C)(C)C	1917.2	Semi standard non polar	33892256
Matsutakic acid A,2TBDMS,isomer #1	CCCCCC#CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O	2220.0	Semi standard non polar	33892256
Matsutakic acid A,2TBDMS,isomer #2	CCCCCC#CC(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C	2217.2	Semi standard non polar	33892256
Matsutakic acid A,2TBDMS,isomer #3	CCCCCC#CC(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2248.7	Semi standard non polar	33892256
Matsutakic acid A,3TBDMS,isomer #1	CCCCCC#CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2479.4	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 - Matsutakic acid A GC-MS (Non-derivatized) - 70eV, Positive	splash10-00b9-9500000000-1a0b8b8077ffe3f3c767	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Matsutakic acid A GC-MS (3 TMS) - 70eV, Positive	splash10-0fba-9336300000-c7a6b59efbd3f1e431b9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Matsutakic acid A 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 - Matsutakic acid A 10V, Positive-QTOF	splash10-0ue9-1950000000-10ae440f234bda2b7e4b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Matsutakic acid A 20V, Positive-QTOF	splash10-00us-9600000000-939f65a21ded322ffffc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Matsutakic acid A 40V, Positive-QTOF	splash10-052f-9100000000-caa41c454a3d2bd6e762	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Matsutakic acid A 10V, Negative-QTOF	splash10-052b-2900000000-836fd56f6a0092e62c6f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Matsutakic acid A 20V, Negative-QTOF	splash10-0kp1-3900000000-eda9aedb2f4570802a9b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Matsutakic acid A 40V, Negative-QTOF	splash10-0adi-9200000000-5a289b1ce5b7cb26bab8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Matsutakic acid A 10V, Positive-QTOF	splash10-00l5-9400000000-4b898ab27aedcde65542	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Matsutakic acid A 20V, Positive-QTOF	splash10-0aor-9400000000-8f4baed76c30893d79c1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Matsutakic acid A 40V, Positive-QTOF	splash10-066r-9000000000-bf6391582b4077af7504	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Matsutakic acid A 10V, Negative-QTOF	splash10-004j-9800000000-b82e8d1279ec779758a9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Matsutakic acid A 20V, Negative-QTOF	splash10-004i-9000000000-3cfa0beff522107a42ea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Matsutakic acid A 40V, Negative-QTOF	splash10-0kxr-9000000000-a8e4d68f92297f7ec4a4	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

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

FDB015652

KNApSAcK ID

Not Available

Chemspider ID

8759558

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10584182

PDB ID

Not Available

ChEBI ID

172079

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 Matsutakic acid A (HMDB0036715)

MOL for HMDB0036715 (Matsutakic acid A)

3D MOL for HMDB0036715 (Matsutakic acid A)

3D SDF for HMDB0036715 (Matsutakic acid A)

3D-SDF for HMDB0036715 (Matsutakic acid A)

PDB for HMDB0036715 (Matsutakic acid A)

3D PDB for HMDB0036715 (Matsutakic acid A)

SMILES for HMDB0036715 (Matsutakic acid A)

INCHI for HMDB0036715 (Matsutakic acid A)

Structure for HMDB0036715 (Matsutakic acid A)

3D Structure for HMDB0036715 (Matsutakic acid A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra