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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:20:56 UTC

Update Date

2022-03-07 02:56:01 UTC

HMDB ID

HMDB0039001

Secondary Accession Numbers

HMDB39001

Metabolite Identification

Common Name

Purothionin AII

Description

Purothionin AII belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. Purothionin AII has been detected, but not quantified in, several different foods, such as breakfast cereal, cereals and cereal products, common wheats (Triticum aestivum), and wheats (Triticum). This could make purothionin aii a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Purothionin AII.

Structure

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

  Mrv0541 02241221102D          

 37 38  0  0  1  0            999 V2000
   -0.0149    1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971    0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917   -0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042   -0.2822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3474   -1.0946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9794   -1.6249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8044   -1.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4364   -1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509   -1.5071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5797   -0.2822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1672    0.4323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END

HMDB0039001
     RDKit          3D
Purothionin AII
 73 74  0  0  0  0  0  0  0  0999 V2000
    4.3430    5.2223    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    3.7308    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7778    0.9054    0.5916 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7516    1.2711   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5433    0.8460   -0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
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 36 70  1  0
 37 71  1  0
 37 72  1  0
 37 73  1  0
M  END

  Mrv0541 02241221102D          

 37 38  0  0  1  0            999 V2000
   -0.0149    1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 16  1  1  0  0  0
 11 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 21 29  1  0  0  0  0
  7 30  1  6  0  0  0
  6 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039001

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)C2=C(O)C(NC=O)=CC=C2)[C@@H](C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H36N2O9/c1-6-7-9-18-23(37-20(30)12-14(2)3)16(5)36-26(34)21(15(4)35-25(18)33)28-24(32)17-10-8-11-19(22(17)31)27-13-29/h8,10-11,13-16,18,21,23,31H,6-7,9,12H2,1-5H3,(H,27,29)(H,28,32)/t15-,16+,18-,21+,23+/m1/s1

> <INCHI_KEY>
PVEVXUMVNWSNIG-PDPGNHKXSA-N

> <FORMULA>
C26H36N2O9

> <MOLECULAR_WEIGHT>
520.572

> <EXACT_MASS>
520.24208076

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
54.24120004418777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,6S,7R,8R)-8-butyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoate

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
4.060963722333334

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.422264782293194

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.510311861343295

> <JCHEM_PKA_STRONGEST_BASIC>
-1.701077309796541

> <JCHEM_POLAR_SURFACE_AREA>
157.32999999999996

> <JCHEM_REFRACTIVITY>
132.6752

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,6S,7R,8R)-8-butyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039001
     RDKit          3D
Purothionin AII
 73 74  0  0  0  0  0  0  0  0999 V2000
    4.3430    5.2223    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    3.7308    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088    3.1129    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694    1.6188    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778    0.9054    0.5916 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7516    1.2711   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383    2.0269   -1.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433    0.8460   -0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1389   -0.3544   -0.7088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0163   -0.1606   -1.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -0.8516    0.4337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2334   -0.0762    0.3512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611   -0.7260    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4465   -1.9870    0.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7371   -0.0314    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7744    1.3641    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9345    2.0790    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1424    1.4397   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1527    0.0766   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3405   -0.6692   -0.4058 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6293   -0.1418   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9696    1.0533   -0.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9388   -0.6695   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0252   -2.0157   -0.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496   -0.6853    1.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638   -0.7925    2.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -0.4391    1.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866   -1.2457    1.6459 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7458   -2.6309    1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372   -0.5830    0.6612 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3864   -0.8271    0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -1.4898    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742   -1.8550   -1.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662   -1.7449    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2559   -2.4741   -0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7201   -2.7849   -0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230   -1.7172   -2.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301    5.5802    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762    5.7063   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459    5.6447   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1438    3.3258    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7253    3.4442   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113    3.3746    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    3.5720   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901    1.3933   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879    1.2305    1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249    1.2535    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744   -1.1870   -0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426   -1.1801   -2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296    0.5375   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948    0.1799   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -1.9363    0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433    0.9381    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8172    1.8753    0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9581    3.1584    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0633    2.0318   -0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2618   -1.7294   -0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4696   -0.8434   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4045   -2.7500   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031   -1.3787    2.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117   -2.8255    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594   -3.3712    1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324   -2.7857    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -1.0035   -0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2190   -0.8474    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7078   -2.4477    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -3.4639   -0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0615   -3.2849   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8659   -3.5291    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3329   -1.8744   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9905   -1.6399   -2.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006   -0.7174   -1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507   -2.2444   -2.7549 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 19 23  2  0
 23 24  1  0
 11 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 30  5  1  0
 23 15  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  1
  9 48  1  6
 10 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  6
 12 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 20 57  1  0
 21 58  1  0
 24 59  1  0
 28 60  1  1
 29 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  6
 34 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 36 69  1  0
 36 70  1  0
 37 71  1  0
 37 72  1  0
 37 73  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      -0.028   2.902   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.555   1.455   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.071   1.188   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.598  -0.259   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.115  -0.527   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.382  -2.043   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.562  -3.033   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -7.102  -3.033   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -8.281  -2.043   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -9.615  -2.813   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -8.549  -0.527   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.779   0.807   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.332   1.334   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.885   0.807   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.895   1.987   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -8.769   1.987   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0     -10.065  -0.259   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0     -11.055  -1.439   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -10.529  -2.886   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -12.572  -1.172   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.562  -2.351   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -15.078  -2.084   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -15.605  -0.637   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.615   0.543   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.099   0.276   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0     -16.068  -3.263   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0     -15.541  -4.711   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -16.531  -5.890   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -13.035  -3.798   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.035  -4.480   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.048  -2.813   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.715  -2.043   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.715  -0.503   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.381  -2.813   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.953  -2.043   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.953  -0.503   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.286  -2.813   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7   31                                                  
CONECT    7    6    8   30                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   17                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13    5   15                                                  
CONECT   15   14                                                            
CONECT   16   12                                                            
CONECT   17   11   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   22   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   21                                                            
CONECT   30    7                                                            
CONECT   31    6   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   76    0
END

COMPND    HMDB0039001
HETATM    1  C1  UNL     1       4.343   5.222   0.256  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.389   3.731   0.176  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.009   3.113   0.436  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.069   1.619   0.353  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.778   0.905   0.592  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.752   1.271  -0.407  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.138   2.027  -1.338  1.00  0.00           O  
HETATM    8  O2  UNL     1      -0.543   0.846  -0.370  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.139  -0.354  -0.709  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.016  -0.161  -1.966  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.986  -0.852   0.434  1.00  0.00           C  
HETATM   12  N1  UNL     1      -3.233  -0.076   0.351  1.00  0.00           N  
HETATM   13  C10 UNL     1      -4.461  -0.726   0.157  1.00  0.00           C  
HETATM   14  O3  UNL     1      -4.446  -1.987   0.057  1.00  0.00           O  
HETATM   15  C11 UNL     1      -5.737  -0.031   0.064  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.774   1.364   0.173  1.00  0.00           C  
HETATM   17  C13 UNL     1      -6.935   2.079   0.096  1.00  0.00           C  
HETATM   18  C14 UNL     1      -8.142   1.440  -0.096  1.00  0.00           C  
HETATM   19  C15 UNL     1      -8.153   0.077  -0.207  1.00  0.00           C  
HETATM   20  N2  UNL     1      -9.340  -0.669  -0.406  1.00  0.00           N  
HETATM   21  C16 UNL     1     -10.629  -0.142  -0.512  1.00  0.00           C  
HETATM   22  O4  UNL     1     -10.970   1.053  -0.454  1.00  0.00           O  
HETATM   23  C17 UNL     1      -6.939  -0.669  -0.127  1.00  0.00           C  
HETATM   24  O5  UNL     1      -7.025  -2.016  -0.245  1.00  0.00           O  
HETATM   25  C18 UNL     1      -1.350  -0.685   1.754  1.00  0.00           C  
HETATM   26  O6  UNL     1      -2.164  -0.792   2.748  1.00  0.00           O  
HETATM   27  O7  UNL     1      -0.018  -0.439   1.918  1.00  0.00           O  
HETATM   28  C19 UNL     1       1.087  -1.246   1.646  1.00  0.00           C  
HETATM   29  C20 UNL     1       0.746  -2.631   1.170  1.00  0.00           C  
HETATM   30  C21 UNL     1       2.037  -0.583   0.661  1.00  0.00           C  
HETATM   31  O8  UNL     1       3.386  -0.827   0.923  1.00  0.00           O  
HETATM   32  C22 UNL     1       4.233  -1.490   0.030  1.00  0.00           C  
HETATM   33  O9  UNL     1       3.674  -1.855  -1.045  1.00  0.00           O  
HETATM   34  C23 UNL     1       5.666  -1.745   0.317  1.00  0.00           C  
HETATM   35  C24 UNL     1       6.256  -2.474  -0.862  1.00  0.00           C  
HETATM   36  C25 UNL     1       7.720  -2.785  -0.673  1.00  0.00           C  
HETATM   37  C26 UNL     1       6.023  -1.717  -2.133  1.00  0.00           C  
HETATM   38  H1  UNL     1       4.630   5.580   1.272  1.00  0.00           H  
HETATM   39  H2  UNL     1       5.076   5.706  -0.442  1.00  0.00           H  
HETATM   40  H3  UNL     1       3.346   5.645  -0.014  1.00  0.00           H  
HETATM   41  H4  UNL     1       5.144   3.326   0.893  1.00  0.00           H  
HETATM   42  H5  UNL     1       4.725   3.444  -0.833  1.00  0.00           H  
HETATM   43  H6  UNL     1       2.811   3.375   1.520  1.00  0.00           H  
HETATM   44  H7  UNL     1       2.287   3.572  -0.218  1.00  0.00           H  
HETATM   45  H8  UNL     1       3.490   1.393  -0.671  1.00  0.00           H  
HETATM   46  H9  UNL     1       3.888   1.230   1.033  1.00  0.00           H  
HETATM   47  H10 UNL     1       1.425   1.253   1.612  1.00  0.00           H  
HETATM   48  H11 UNL     1      -0.474  -1.187  -0.993  1.00  0.00           H  
HETATM   49  H12 UNL     1      -2.343  -1.180  -2.254  1.00  0.00           H  
HETATM   50  H13 UNL     1      -2.830   0.538  -1.785  1.00  0.00           H  
HETATM   51  H14 UNL     1      -1.295   0.180  -2.754  1.00  0.00           H  
HETATM   52  H15 UNL     1      -2.225  -1.936   0.324  1.00  0.00           H  
HETATM   53  H16 UNL     1      -3.143   0.938   0.443  1.00  0.00           H  
HETATM   54  H17 UNL     1      -4.817   1.875   0.325  1.00  0.00           H  
HETATM   55  H18 UNL     1      -6.958   3.158   0.180  1.00  0.00           H  
HETATM   56  H19 UNL     1      -9.063   2.032  -0.155  1.00  0.00           H  
HETATM   57  H20 UNL     1      -9.262  -1.729  -0.483  1.00  0.00           H  
HETATM   58  H21 UNL     1     -11.470  -0.843  -0.667  1.00  0.00           H  
HETATM   59  H22 UNL     1      -6.405  -2.750  -0.233  1.00  0.00           H  
HETATM   60  H23 UNL     1       1.603  -1.379   2.647  1.00  0.00           H  
HETATM   61  H24 UNL     1      -0.312  -2.826   1.461  1.00  0.00           H  
HETATM   62  H25 UNL     1       1.359  -3.371   1.706  1.00  0.00           H  
HETATM   63  H26 UNL     1       0.932  -2.786   0.088  1.00  0.00           H  
HETATM   64  H27 UNL     1       1.817  -1.004  -0.337  1.00  0.00           H  
HETATM   65  H28 UNL     1       6.219  -0.847   0.594  1.00  0.00           H  
HETATM   66  H29 UNL     1       5.708  -2.448   1.180  1.00  0.00           H  
HETATM   67  H30 UNL     1       5.728  -3.464  -0.922  1.00  0.00           H  
HETATM   68  H31 UNL     1       8.061  -3.285  -1.611  1.00  0.00           H  
HETATM   69  H32 UNL     1       7.866  -3.529   0.136  1.00  0.00           H  
HETATM   70  H33 UNL     1       8.333  -1.874  -0.542  1.00  0.00           H  
HETATM   71  H34 UNL     1       6.990  -1.640  -2.675  1.00  0.00           H  
HETATM   72  H35 UNL     1       5.601  -0.717  -1.876  1.00  0.00           H  
HETATM   73  H36 UNL     1       5.251  -2.244  -2.755  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   41   42
CONECT    3    4   43   44
CONECT    4    5   45   46
CONECT    5    6   30   47
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   11   48
CONECT   10   49   50   51
CONECT   11   12   25   52
CONECT   12   13   53
CONECT   13   14   14   15
CONECT   15   16   16   23
CONECT   16   17   54
CONECT   17   18   18   55
CONECT   18   19   56
CONECT   19   20   23   23
CONECT   20   21   57
CONECT   21   22   22   58
CONECT   23   24
CONECT   24   59
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   29   30   60
CONECT   29   61   62   63
CONECT   30   31   64
CONECT   31   32
CONECT   32   33   33   34
CONECT   34   35   65   66
CONECT   35   36   37   67
CONECT   36   68   69   70
CONECT   37   71   72   73
END

HMDB0039001
     RDKit          3D
Purothionin AII
 73 74  0  0  0  0  0  0  0  0999 V2000
    4.3430    5.2223    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    3.7308    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088    3.1129    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694    1.6188    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778    0.9054    0.5916 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7516    1.2711   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383    2.0269   -1.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433    0.8460   -0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1389   -0.3544   -0.7088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0163   -0.1606   -1.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -0.8516    0.4337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2334   -0.0762    0.3512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611   -0.7260    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4465   -1.9870    0.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7371   -0.0314    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7744    1.3641    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9345    2.0790    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1424    1.4397   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1527    0.0766   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3405   -0.6692   -0.4058 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6293   -0.1418   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9696    1.0533   -0.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9388   -0.6695   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0252   -2.0157   -0.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496   -0.6853    1.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638   -0.7925    2.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -0.4391    1.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866   -1.2457    1.6459 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7458   -2.6309    1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372   -0.5830    0.6612 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3864   -0.8271    0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -1.4898    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742   -1.8550   -1.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662   -1.7449    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2559   -2.4741   -0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7201   -2.7849   -0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230   -1.7172   -2.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301    5.5802    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762    5.7063   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459    5.6447   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1438    3.3258    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7253    3.4442   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113    3.3746    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    3.5720   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901    1.3933   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879    1.2305    1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249    1.2535    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744   -1.1870   -0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426   -1.1801   -2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296    0.5375   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948    0.1799   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -1.9363    0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433    0.9381    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8172    1.8753    0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9581    3.1584    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0633    2.0318   -0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2618   -1.7294   -0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4696   -0.8434   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4045   -2.7500   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031   -1.3787    2.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117   -2.8255    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594   -3.3712    1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324   -2.7857    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -1.0035   -0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2190   -0.8474    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7078   -2.4477    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -3.4639   -0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0615   -3.2849   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8659   -3.5291    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3329   -1.8744   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9905   -1.6399   -2.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006   -0.7174   -1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507   -2.2444   -2.7549 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 19 23  2  0
 23 24  1  0
 11 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 30  5  1  0
 23 15  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  1
  9 48  1  6
 10 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  6
 12 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 20 57  1  0
 21 58  1  0
 24 59  1  0
 28 60  1  1
 29 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  6
 34 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 36 69  1  0
 36 70  1  0
 37 71  1  0
 37 72  1  0
 37 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a1-Purothionin	HMDB
Antimycin a3	HMDB
Blastmycin	HMDB
Blastomycin	HMDB
Peptide SP2	HMDB
N-[(3S,4R,7R,8R,9S)-7-Butyl-4,9-dimethyl-8-[(3-methylbutanoyl)oxy]-2,6-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidate	Generator
ANTIMYCIN a(3)	MeSH

Chemical Formula

C₂₆H₃₆N₂O₉

Average Molecular Weight

520.572

Monoisotopic Molecular Weight

520.24208076

IUPAC Name

(2R,3S,6S,7R,8R)-8-butyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoate

Traditional Name

(2R,3S,6S,7R,8R)-8-butyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoate

CAS Registry Number

58239-09-1

SMILES

CCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)C2=C(O)C(NC=O)=CC=C2)[C@@H](C)OC1=O

InChI Identifier

InChI=1S/C26H36N2O9/c1-6-7-9-18-23(37-20(30)12-14(2)3)16(5)36-26(34)21(15(4)35-25(18)33)28-24(32)17-10-8-11-19(22(17)31)27-13-29/h8,10-11,13-16,18,21,23,31H,6-7,9,12H2,1-5H3,(H,27,29)(H,28,32)/t15-,16+,18-,21+,23+/m1/s1

InChI Key

PVEVXUMVNWSNIG-PDPGNHKXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
Acylaminobenzoic acid or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Salicylamide
Salicylic acid or derivatives
Benzamide
Anilide
Tricarboxylic acid or derivatives
Benzoyl
N-arylamide
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Phenol
Fatty acyl
Vinylogous acid
Carboxamide group
Carboxylic acid ester
Lactone
Secondary carboxylic acid amide
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039001)
Cell membrane (HMDB: HMDB0039001)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039001)

Source

Exogenous

Exogenous (HMDB: HMDB0039001)

Food

Food (HMDB: HMDB0039001)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Wheat (FooDB: FOOD00561)
Common wheat (FooDB: FOOD00187)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Poaceae (HMDB: HMDB0039001)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039001)

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	0.096 g/L	ALOGPS
logP	2.88	ALOGPS
logP	4.06	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	7.51	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	157.33 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	132.68 m³·mol⁻¹	ChemAxon
Polarizability	54.24 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	221.405	31661259
DarkChem	[M-H]-	215.842	31661259
DeepCCS	[M+H]+	230.5	30932474
DeepCCS	[M-H]-	228.675	30932474
DeepCCS	[M-2H]-	261.916	30932474
DeepCCS	[M+Na]+	236.106	30932474
AllCCS	[M+H]+	224.1	32859911
AllCCS	[M+H-H2O]+	222.6	32859911
AllCCS	[M+NH4]+	225.5	32859911
AllCCS	[M+Na]+	225.8	32859911
AllCCS	[M-H]-	214.3	32859911
AllCCS	[M+Na-2H]-	216.4	32859911
AllCCS	[M+HCOO]-	218.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Purothionin AII	CCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)C2=C(O)C(NC=O)=CC=C2)[C@@H](C)OC1=O	4860.4	Standard polar	33892256
Purothionin AII	CCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)C2=C(O)C(NC=O)=CC=C2)[C@@H](C)OC1=O	3492.1	Standard non polar	33892256
Purothionin AII	CCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)C2=C(O)C(NC=O)=CC=C2)[C@@H](C)OC1=O	3872.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Purothionin AII,1TMS,isomer #1	CCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)C2=CC=CC(NC=O)=C2O[Si](C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C	3858.3	Semi standard non polar	33892256
Purothionin AII,1TMS,isomer #2	CCCC[C@H]1C(=O)O[C@H](C)[C@H](N(C(=O)C2=CC=CC(NC=O)=C2O)[Si](C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C	3706.1	Semi standard non polar	33892256
Purothionin AII,1TMS,isomer #3	CCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)C2=CC=CC(N(C=O)[Si](C)(C)C)=C2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C	3661.8	Semi standard non polar	33892256
Purothionin AII,2TMS,isomer #1	CCCC[C@H]1C(=O)O[C@H](C)[C@H](N(C(=O)C2=CC=CC(NC=O)=C2O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C	3729.3	Semi standard non polar	33892256
Purothionin AII,2TMS,isomer #1	CCCC[C@H]1C(=O)O[C@H](C)[C@H](N(C(=O)C2=CC=CC(NC=O)=C2O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C	3507.2	Standard non polar	33892256
Purothionin AII,2TMS,isomer #2	CCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)C2=CC=CC(N(C=O)[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C	3713.6	Semi standard non polar	33892256
Purothionin AII,2TMS,isomer #2	CCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)C2=CC=CC(N(C=O)[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C	3469.5	Standard non polar	33892256
Purothionin AII,2TMS,isomer #3	CCCC[C@H]1C(=O)O[C@H](C)[C@H](N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C)=C2O)[Si](C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C	3551.8	Semi standard non polar	33892256
Purothionin AII,2TMS,isomer #3	CCCC[C@H]1C(=O)O[C@H](C)[C@H](N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C)=C2O)[Si](C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C	3472.5	Standard non polar	33892256
Purothionin AII,3TMS,isomer #1	CCCC[C@H]1C(=O)O[C@H](C)[C@H](N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C)=C2O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C	3630.5	Semi standard non polar	33892256
Purothionin AII,3TMS,isomer #1	CCCC[C@H]1C(=O)O[C@H](C)[C@H](N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C)=C2O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C	3493.9	Standard non polar	33892256
Purothionin AII,1TBDMS,isomer #1	CCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)C2=CC=CC(NC=O)=C2O[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C	4050.9	Semi standard non polar	33892256
Purothionin AII,1TBDMS,isomer #2	CCCC[C@H]1C(=O)O[C@H](C)[C@H](N(C(=O)C2=CC=CC(NC=O)=C2O)[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C	3891.9	Semi standard non polar	33892256
Purothionin AII,1TBDMS,isomer #3	CCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)C2=CC=CC(N(C=O)[Si](C)(C)C(C)(C)C)=C2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C	3850.1	Semi standard non polar	33892256
Purothionin AII,2TBDMS,isomer #1	CCCC[C@H]1C(=O)O[C@H](C)[C@H](N(C(=O)C2=CC=CC(NC=O)=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C	4106.4	Semi standard non polar	33892256
Purothionin AII,2TBDMS,isomer #1	CCCC[C@H]1C(=O)O[C@H](C)[C@H](N(C(=O)C2=CC=CC(NC=O)=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C	3862.4	Standard non polar	33892256
Purothionin AII,2TBDMS,isomer #2	CCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)C2=CC=CC(N(C=O)[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C	4053.9	Semi standard non polar	33892256
Purothionin AII,2TBDMS,isomer #2	CCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)C2=CC=CC(N(C=O)[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C	3792.3	Standard non polar	33892256
Purothionin AII,2TBDMS,isomer #3	CCCC[C@H]1C(=O)O[C@H](C)[C@H](N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C(C)(C)C)=C2O)[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C	3930.9	Semi standard non polar	33892256
Purothionin AII,2TBDMS,isomer #3	CCCC[C@H]1C(=O)O[C@H](C)[C@H](N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C(C)(C)C)=C2O)[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C	3806.5	Standard non polar	33892256
Purothionin AII,3TBDMS,isomer #1	CCCC[C@H]1C(=O)O[C@H](C)[C@H](N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C	4112.7	Semi standard non polar	33892256
Purothionin AII,3TBDMS,isomer #1	CCCC[C@H]1C(=O)O[C@H](C)[C@H](N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C	3974.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Purothionin AII GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bt9-9700210000-0f27e6fd1b3c102c5d09	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Purothionin AII GC-MS (1 TMS) - 70eV, Positive	splash10-0a4u-9020220000-150700649fbb4b6131d5	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Purothionin AII , positive-QTOF	splash10-000i-0190000000-467b420d231bf8ba876c	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Purothionin AII 10V, Positive-QTOF	splash10-059f-4012940000-8581ff50d1e55da487c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Purothionin AII 20V, Positive-QTOF	splash10-0btl-9311310000-409e1abbdc89f28cebe5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Purothionin AII 40V, Positive-QTOF	splash10-07e1-8890000000-f40f2175de649fda6ed5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Purothionin AII 10V, Negative-QTOF	splash10-02di-5290230000-6eae5c2de6216aea0384	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Purothionin AII 20V, Negative-QTOF	splash10-0gdj-4590300000-487bb79b742abf667f9a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Purothionin AII 40V, Negative-QTOF	splash10-002f-9710000000-de46145a0f711c0b699e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Purothionin AII 10V, Positive-QTOF	splash10-02g9-1400940000-a88b30ccafd3365ba9fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Purothionin AII 20V, Positive-QTOF	splash10-03du-3901100000-221b4772ad6699860da0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Purothionin AII 40V, Positive-QTOF	splash10-000f-6911000000-9e1c4405bd53654f0fc0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Purothionin AII 10V, Negative-QTOF	splash10-014i-0000690000-82aa77d650ed9aeb79e0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Purothionin AII 20V, Negative-QTOF	splash10-0006-9216400000-581e8cf4db7a34bcd474	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Purothionin AII 40V, Negative-QTOF	splash10-0006-9430000000-db6c61ee25563ccc7ecc	2021-09-23	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

FDB018492

KNApSAcK ID

Not Available

Chemspider ID

215110

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

245869

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 Purothionin AII (HMDB0039001)

MOL for HMDB0039001 (Purothionin AII)

3D MOL for HMDB0039001 (Purothionin AII)

3D SDF for HMDB0039001 (Purothionin AII)

3D-SDF for HMDB0039001 (Purothionin AII)

PDB for HMDB0039001 (Purothionin AII)

3D PDB for HMDB0039001 (Purothionin AII)

SMILES for HMDB0039001 (Purothionin AII)

INCHI for HMDB0039001 (Purothionin AII)

Structure for HMDB0039001 (Purothionin AII)

3D Structure for HMDB0039001 (Purothionin AII)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra