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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 14:17:49 UTC

Update Date

2021-09-14 15:19:03 UTC

HMDB ID

HMDB0002354

Secondary Accession Numbers

HMDB02354

Metabolite Identification

Common Name

Hawkinsin

Description

Hawkinsin is a sulfur amino acid identified as (2-L-cystein-S-yl-1,4-dihydroxycyclohex-5-en-1-yl)acetic acid. It is a reactive byproduct of abnormal tyrosine metabolism. Normally, the breakdown of the amino acid tyrosine involves the conversion of 4-hydroxyphenylpyruvate to homogentisate by 4-hydroxyphenylpyruvate dioxygenase. Complete deficiency of this enzyme leads to an inborn error of metabolism called tyrosinemia III. In rare cases, however, the enzyme is still able to produce the reactive intermediate 1,2-epoxyphenyl acetic acid but is unable to convert this intermediate to homogentisate (PMID: 11073718 ). The intermediate then spontaneously reacts with glutathione to form hawkinsin. Chronically high levels of hawkinsin are associated with hawkinsinuria (characterized by the inability to break down the amino acid tyrosine). Patients with hawkinsinuria excrete hawkinsin in their urine throughout their life. The features of this condition usually appear around the time infants are weaned off breast milk and begin to use formula. The signs and symptoms may include the following: failure to gain weight and grow at the expected rate (failure to thrive), abnormally high acid levels in the blood (acidosis), and fine or sparse hair. Hawkinsin is an acidogen and a metabotoxin. An acidogen is an acidic compound that induces acidosis, which has multiple adverse effects on many organ systems. A metabotoxin is an endogenously produced metabolite that causes adverse health effects at chronically high levels. Hawkinsin is an organic acid. Abnormally high levels of organic acids in the blood (organic acidemia), urine (organic aciduria), the brain, and other tissues lead to general metabolic acidosis. Acidosis typically occurs when arterial pH falls below 7.35. In infants with acidosis, the initial symptoms include poor feeding, vomiting, loss of appetite, weak muscle tone (hypotonia), and lack of energy (lethargy). These can progress to heart, liver, and kidney abnormalities, seizures, coma, and possibly death. These are also the characteristic symptoms of untreated hawkinsinuria. Many affected children with organic acidemias experience intellectual disability or delayed development. In adults, acidosis or acidemia is characterized by headaches, confusion, feeling tired, tremors, sleepiness, and seizures.

Structure

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

HMDB0002354
     RDKit          3D
Hawkinsin
 36 36  0  0  0  0  0  0  0  0999 V2000
    2.5233   -0.0612   -0.6227 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6751   -1.2205    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351   -1.3193    1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573   -1.4155    0.6958 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164    0.1226   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691    1.2699    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871    2.5489    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177    3.5496    0.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    2.3987   -1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    1.2915   -1.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000    0.1073   -0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    0.3670    0.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -1.1418   -1.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2822   -2.3211   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231   -3.3093   -0.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421   -2.3654    0.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883   -1.1371    0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640   -2.0544    1.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168   -0.0568    0.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655    0.7270   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151   -0.2527   -1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -2.1725   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940   -2.2366    1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -0.4391    1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430    0.4216   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208    1.2590    1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973    1.1073    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681    2.9396    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881    3.9726    1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106    3.3073   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559    1.2536   -2.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132    0.0106    0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179   -0.9980   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856   -1.3304   -2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1276   -3.0678    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555    0.2453   -0.2188 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  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  2 17  1  0
 17 18  2  0
 17 19  1  0
 11  5  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 16 35  1  0
 19 36  1  0
M  END


  Mrv0541 02231219302D          

 19 19  0  0  0  0            999 V2000
   24.0934  -14.2008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.1099  -13.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5224  -16.6758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2355  -14.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1725  -12.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9500  -15.4383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1725  -14.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6645  -13.3757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6645  -14.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3790  -14.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9350  -13.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5224  -14.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8080  -14.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5224  -15.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8080  -15.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9500  -14.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7600  -13.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2369  -14.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2369  -15.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002354

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CSC1CC(O)C=CC1(O)CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO6S/c12-7(10(16)17)5-19-8-3-6(13)1-2-11(8,18)4-9(14)15/h1-2,6-8,13,18H,3-5,12H2,(H,14,15)(H,16,17)

> <INCHI_KEY>
SPXVLTDISXZSFM-UHFFFAOYSA-N

> <FORMULA>
C11H17NO6S

> <MOLECULAR_WEIGHT>
291.321

> <EXACT_MASS>
291.077657971

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
27.82939123320438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{[2-(carboxymethyl)-2,5-dihydroxycyclohex-3-en-1-yl]sulfanyl}propanoic acid

> <ALOGPS_LOGP>
-3.19

> <JCHEM_LOGP>
-3.891176269736174

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.208764334719689

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.93942479227327

> <JCHEM_PKA_STRONGEST_BASIC>
9.13420766816257

> <JCHEM_POLAR_SURFACE_AREA>
141.08

> <JCHEM_REFRACTIVITY>
68.53380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hawkinsin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002354
     RDKit          3D
Hawkinsin
 36 36  0  0  0  0  0  0  0  0999 V2000
    2.5233   -0.0612   -0.6227 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6751   -1.2205    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351   -1.3193    1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573   -1.4155    0.6958 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164    0.1226   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691    1.2699    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871    2.5489    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177    3.5496    0.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    2.3987   -1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    1.2915   -1.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000    0.1073   -0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    0.3670    0.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -1.1418   -1.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2822   -2.3211   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231   -3.3093   -0.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421   -2.3654    0.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883   -1.1371    0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640   -2.0544    1.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168   -0.0568    0.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655    0.7270   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151   -0.2527   -1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -2.1725   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940   -2.2366    1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -0.4391    1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430    0.4216   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208    1.2590    1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973    1.1073    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681    2.9396    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881    3.9726    1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106    3.3073   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559    1.2536   -2.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132    0.0106    0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179   -0.9980   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856   -1.3304   -2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1276   -3.0678    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555    0.2453   -0.2188 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  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  2 17  1  0
 17 18  2  0
 17 19  1  0
 11  5  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 16 35  1  0
 19 36  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      44.974 -26.508   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      46.872 -25.174   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      47.642 -31.128   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      39.640 -26.508   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      50.722 -23.841   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      40.973 -28.818   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      50.722 -26.508   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      42.307 -24.968   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      42.307 -26.508   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      43.641 -27.278   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      48.412 -25.174   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      47.642 -26.508   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      46.308 -27.278   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      47.642 -29.588   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      46.308 -28.818   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      40.973 -27.278   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      49.952 -25.174   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      48.976 -27.278   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      48.976 -28.818   0.000  0.00  0.00           C+0
CONECT    1   10   13                                                       
CONECT    2   12                                                            
CONECT    3   14                                                            
CONECT    4   16                                                            
CONECT    5   17                                                            
CONECT    6   16                                                            
CONECT    7   17                                                            
CONECT    8    9                                                            
CONECT    9    8   10   16                                                  
CONECT   10    1    9                                                       
CONECT   11   12   17                                                       
CONECT   12    2   11   13   18                                             
CONECT   13    1   12   15                                                  
CONECT   14    3   15   19                                                  
CONECT   15   13   14                                                       
CONECT   16    4    6    9                                                  
CONECT   17    5    7   11                                                  
CONECT   18   12   19                                                       
CONECT   19   14   18                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0002354
HETATM    1  N1  UNL     1       2.523  -0.061  -0.623  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.675  -1.221   0.220  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.635  -1.319   1.308  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.057  -1.415   0.696  1.00  0.00           S  
HETATM    5  C3  UNL     1      -0.516   0.123  -0.072  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.569   1.270   0.933  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.687   2.549   0.150  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.318   3.550   0.911  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.335   2.399  -1.172  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.906   1.292  -1.599  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.900   0.107  -0.690  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.832   0.367   0.340  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.287  -1.142  -1.383  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.282  -2.321  -0.502  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.523  -3.309  -0.686  1.00  0.00           O  
HETATM   16  O4  UNL     1      -3.142  -2.365   0.581  1.00  0.00           O  
HETATM   17  C11 UNL     1       3.988  -1.137   0.908  1.00  0.00           C  
HETATM   18  O5  UNL     1       4.364  -2.054   1.682  1.00  0.00           O  
HETATM   19  O6  UNL     1       4.817  -0.057   0.713  1.00  0.00           O  
HETATM   20  H1  UNL     1       3.065   0.727  -0.225  1.00  0.00           H  
HETATM   21  H2  UNL     1       2.715  -0.253  -1.619  1.00  0.00           H  
HETATM   22  H3  UNL     1       2.599  -2.172  -0.371  1.00  0.00           H  
HETATM   23  H4  UNL     1       1.794  -2.237   1.931  1.00  0.00           H  
HETATM   24  H5  UNL     1       1.788  -0.439   1.981  1.00  0.00           H  
HETATM   25  H6  UNL     1       0.243   0.422  -0.824  1.00  0.00           H  
HETATM   26  H7  UNL     1       0.321   1.259   1.596  1.00  0.00           H  
HETATM   27  H8  UNL     1      -1.497   1.107   1.526  1.00  0.00           H  
HETATM   28  H9  UNL     1       0.368   2.940   0.025  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.688   3.973   1.560  1.00  0.00           H  
HETATM   30  H11 UNL     1      -1.311   3.307  -1.804  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.356   1.254  -2.567  1.00  0.00           H  
HETATM   32  H13 UNL     1      -3.713   0.011   0.031  1.00  0.00           H  
HETATM   33  H14 UNL     1      -3.318  -0.998  -1.801  1.00  0.00           H  
HETATM   34  H15 UNL     1      -1.586  -1.330  -2.243  1.00  0.00           H  
HETATM   35  H16 UNL     1      -3.128  -3.068   1.308  1.00  0.00           H  
HETATM   36  H17 UNL     1       5.055   0.245  -0.219  1.00  0.00           H  
CONECT    1    2   20   21
CONECT    2    3   17   22
CONECT    3    4   23   24
CONECT    4    5
CONECT    5    6   11   25
CONECT    6    7   26   27
CONECT    7    8    9   28
CONECT    8   29
CONECT    9   10   10   30
CONECT   10   11   31
CONECT   11   12   13
CONECT   12   32
CONECT   13   14   33   34
CONECT   14   15   15   16
CONECT   16   35
CONECT   17   18   18   19
CONECT   19   36
END

HMDB0002354
     RDKit          3D
Hawkinsin
 36 36  0  0  0  0  0  0  0  0999 V2000
    2.5233   -0.0612   -0.6227 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6751   -1.2205    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351   -1.3193    1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573   -1.4155    0.6958 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164    0.1226   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691    1.2699    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871    2.5489    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177    3.5496    0.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    2.3987   -1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    1.2915   -1.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000    0.1073   -0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    0.3670    0.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -1.1418   -1.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2822   -2.3211   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231   -3.3093   -0.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421   -2.3654    0.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883   -1.1371    0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640   -2.0544    1.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168   -0.0568    0.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655    0.7270   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151   -0.2527   -1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -2.1725   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940   -2.2366    1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -0.4391    1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430    0.4216   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208    1.2590    1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973    1.1073    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681    2.9396    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881    3.9726    1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106    3.3073   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559    1.2536   -2.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132    0.0106    0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179   -0.9980   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856   -1.3304   -2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1276   -3.0678    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555    0.2453   -0.2188 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  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  2 17  1  0
 17 18  2  0
 17 19  1  0
 11  5  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 16 35  1  0
 19 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2-L-Cystein-S-yl-1,4-dihydroxycyclohex-5-en-1- yl)acetic acid	HMDB
2-Amino-3-{[2-(carboxymethyl)-2,5-dihydroxycyclohex-3-en-1-yl]sulfanyl}propanoate	HMDB
2-Amino-3-{[2-(carboxymethyl)-2,5-dihydroxycyclohex-3-en-1-yl]sulphanyl}propanoate	HMDB
2-Amino-3-{[2-(carboxymethyl)-2,5-dihydroxycyclohex-3-en-1-yl]sulphanyl}propanoic acid	HMDB
Hawkinsin	MeSH

Chemical Formula

C₁₁H₁₇NO₆S

Average Molecular Weight

291.321

Monoisotopic Molecular Weight

291.077657971

IUPAC Name

2-amino-3-{[2-(carboxymethyl)-2,5-dihydroxycyclohex-3-en-1-yl]sulfanyl}propanoic acid

Traditional Name

hawkinsin

CAS Registry Number

63224-90-8

SMILES

NC(CSC1CC(O)C=CC1(O)CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C11H17NO6S/c12-7(10(16)17)5-19-8-3-6(13)1-2-11(8,18)4-9(14)15/h1-2,6-8,13,18H,3-5,12H2,(H,14,15)(H,16,17)

InChI Key

SPXVLTDISXZSFM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cysteine and derivatives

Alternative Parents

Substituents

Cysteine or derivatives
Alpha-amino acid
Hydroxy fatty acid
Thia fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Tertiary alcohol
Amino acid
Secondary alcohol
Carboxylic acid
Dialkylthioether
Sulfenyl compound
Thioether
Organic oxide
Organopnictogen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Alcohol
Carbonyl group
Amine
Organic nitrogen compound
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 10412819)

Cellular substructure

Cytoplasm (HMDB: HMDB0002354)
Membrane (HMDB: HMDB0002354)

Source

Endogenous

Endogenous (HMDB: HMDB0002354)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Biochemical pathway

Disease pathway

Hawkinsinuria (HMDB: HMDB0002354)

Role

Indirect biological role

Metabotoxin

Metabotoxin (HMDB: HMDB0002354)

Physical Properties

State

Solid

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	11.4 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-3.9	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	1.94	ChemAxon
pKa (Strongest Basic)	9.13	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	141.08 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	68.53 m³·mol⁻¹	ChemAxon
Polarizability	27.83 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	166.786	31661259
DarkChem	[M-H]-	160.982	31661259
DeepCCS	[M+H]+	163.208	30932474
DeepCCS	[M-H]-	160.85	30932474
DeepCCS	[M-2H]-	193.736	30932474
DeepCCS	[M+Na]+	169.569	30932474
AllCCS	[M+H]+	162.7	32859911
AllCCS	[M+H-H2O]+	159.7	32859911
AllCCS	[M+NH4]+	165.6	32859911
AllCCS	[M+Na]+	166.4	32859911
AllCCS	[M-H]-	162.1	32859911
AllCCS	[M+Na-2H]-	162.3	32859911
AllCCS	[M+HCOO]-	162.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hawkinsin	NC(CSC1CC(O)C=CC1(O)CC(O)=O)C(O)=O	4063.9	Standard polar	33892256
Hawkinsin	NC(CSC1CC(O)C=CC1(O)CC(O)=O)C(O)=O	2305.2	Standard non polar	33892256
Hawkinsin	NC(CSC1CC(O)C=CC1(O)CC(O)=O)C(O)=O	2559.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hawkinsin,1TMS,isomer #1	C[Si](C)(C)OC1C=CC(O)(CC(=O)O)C(SCC(N)C(=O)O)C1	2657.6	Semi standard non polar	33892256
Hawkinsin,1TMS,isomer #2	C[Si](C)(C)OC1(CC(=O)O)C=CC(O)CC1SCC(N)C(=O)O	2649.5	Semi standard non polar	33892256
Hawkinsin,1TMS,isomer #3	C[Si](C)(C)OC(=O)CC1(O)C=CC(O)CC1SCC(N)C(=O)O	2632.5	Semi standard non polar	33892256
Hawkinsin,1TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CSC1CC(O)C=CC1(O)CC(=O)O	2640.5	Semi standard non polar	33892256
Hawkinsin,1TMS,isomer #5	C[Si](C)(C)NC(CSC1CC(O)C=CC1(O)CC(=O)O)C(=O)O	2640.2	Semi standard non polar	33892256
Hawkinsin,2TMS,isomer #1	C[Si](C)(C)OC1C=CC(CC(=O)O)(O[Si](C)(C)C)C(SCC(N)C(=O)O)C1	2619.0	Semi standard non polar	33892256
Hawkinsin,2TMS,isomer #10	C[Si](C)(C)NC(CSC1CC(O)C=CC1(O)CC(=O)O)C(=O)O[Si](C)(C)C	2661.6	Semi standard non polar	33892256
Hawkinsin,2TMS,isomer #11	C[Si](C)(C)N(C(CSC1CC(O)C=CC1(O)CC(=O)O)C(=O)O)[Si](C)(C)C	2837.4	Semi standard non polar	33892256
Hawkinsin,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC1(O)C=CC(O[Si](C)(C)C)CC1SCC(N)C(=O)O	2593.2	Semi standard non polar	33892256
Hawkinsin,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CSC1CC(O[Si](C)(C)C)C=CC1(O)CC(=O)O	2637.7	Semi standard non polar	33892256
Hawkinsin,2TMS,isomer #4	C[Si](C)(C)NC(CSC1CC(O[Si](C)(C)C)C=CC1(O)CC(=O)O)C(=O)O	2671.0	Semi standard non polar	33892256
Hawkinsin,2TMS,isomer #5	C[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C)C=CC(O)CC1SCC(N)C(=O)O	2603.6	Semi standard non polar	33892256
Hawkinsin,2TMS,isomer #6	C[Si](C)(C)OC(=O)C(N)CSC1CC(O)C=CC1(CC(=O)O)O[Si](C)(C)C	2628.0	Semi standard non polar	33892256
Hawkinsin,2TMS,isomer #7	C[Si](C)(C)NC(CSC1CC(O)C=CC1(CC(=O)O)O[Si](C)(C)C)C(=O)O	2670.9	Semi standard non polar	33892256
Hawkinsin,2TMS,isomer #8	C[Si](C)(C)OC(=O)CC1(O)C=CC(O)CC1SCC(N)C(=O)O[Si](C)(C)C	2607.9	Semi standard non polar	33892256
Hawkinsin,2TMS,isomer #9	C[Si](C)(C)NC(CSC1CC(O)C=CC1(O)CC(=O)O[Si](C)(C)C)C(=O)O	2633.0	Semi standard non polar	33892256
Hawkinsin,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)CC1SCC(N)C(=O)O	2549.7	Semi standard non polar	33892256
Hawkinsin,3TMS,isomer #10	C[Si](C)(C)NC(CSC1CC(O)C=CC1(CC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2633.8	Semi standard non polar	33892256
Hawkinsin,3TMS,isomer #11	C[Si](C)(C)OC1(CC(=O)O)C=CC(O)CC1SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2836.2	Semi standard non polar	33892256
Hawkinsin,3TMS,isomer #12	C[Si](C)(C)NC(CSC1CC(O)C=CC1(O)CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2593.6	Semi standard non polar	33892256
Hawkinsin,3TMS,isomer #13	C[Si](C)(C)OC(=O)CC1(O)C=CC(O)CC1SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2795.1	Semi standard non polar	33892256
Hawkinsin,3TMS,isomer #14	C[Si](C)(C)OC(=O)C(CSC1CC(O)C=CC1(O)CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2830.1	Semi standard non polar	33892256
Hawkinsin,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CSC1CC(O[Si](C)(C)C)C=CC1(CC(=O)O)O[Si](C)(C)C	2603.3	Semi standard non polar	33892256
Hawkinsin,3TMS,isomer #3	C[Si](C)(C)NC(CSC1CC(O[Si](C)(C)C)C=CC1(CC(=O)O)O[Si](C)(C)C)C(=O)O	2645.1	Semi standard non polar	33892256
Hawkinsin,3TMS,isomer #4	C[Si](C)(C)OC(=O)CC1(O)C=CC(O[Si](C)(C)C)CC1SCC(N)C(=O)O[Si](C)(C)C	2582.0	Semi standard non polar	33892256
Hawkinsin,3TMS,isomer #5	C[Si](C)(C)NC(CSC1CC(O[Si](C)(C)C)C=CC1(O)CC(=O)O[Si](C)(C)C)C(=O)O	2591.8	Semi standard non polar	33892256
Hawkinsin,3TMS,isomer #6	C[Si](C)(C)NC(CSC1CC(O[Si](C)(C)C)C=CC1(O)CC(=O)O)C(=O)O[Si](C)(C)C	2613.3	Semi standard non polar	33892256
Hawkinsin,3TMS,isomer #7	C[Si](C)(C)OC1C=CC(O)(CC(=O)O)C(SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C1	2823.1	Semi standard non polar	33892256
Hawkinsin,3TMS,isomer #8	C[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C)C=CC(O)CC1SCC(N)C(=O)O[Si](C)(C)C	2580.9	Semi standard non polar	33892256
Hawkinsin,3TMS,isomer #9	C[Si](C)(C)NC(CSC1CC(O)C=CC1(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2608.6	Semi standard non polar	33892256
Hawkinsin,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)CC1SCC(N)C(=O)O[Si](C)(C)C	2572.6	Semi standard non polar	33892256
Hawkinsin,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CSC1CC(O)C=CC1(CC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2795.3	Semi standard non polar	33892256
Hawkinsin,4TMS,isomer #11	C[Si](C)(C)OC(=O)CC1(O)C=CC(O)CC1SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2751.4	Semi standard non polar	33892256
Hawkinsin,4TMS,isomer #2	C[Si](C)(C)NC(CSC1CC(O[Si](C)(C)C)C=CC1(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2589.0	Semi standard non polar	33892256
Hawkinsin,4TMS,isomer #3	C[Si](C)(C)NC(CSC1CC(O[Si](C)(C)C)C=CC1(CC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2629.1	Semi standard non polar	33892256
Hawkinsin,4TMS,isomer #4	C[Si](C)(C)OC1C=CC(CC(=O)O)(O[Si](C)(C)C)C(SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C1	2795.5	Semi standard non polar	33892256
Hawkinsin,4TMS,isomer #5	C[Si](C)(C)NC(CSC1CC(O[Si](C)(C)C)C=CC1(O)CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2580.1	Semi standard non polar	33892256
Hawkinsin,4TMS,isomer #6	C[Si](C)(C)OC(=O)CC1(O)C=CC(O[Si](C)(C)C)CC1SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2738.0	Semi standard non polar	33892256
Hawkinsin,4TMS,isomer #7	C[Si](C)(C)OC(=O)C(CSC1CC(O[Si](C)(C)C)C=CC1(O)CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2759.6	Semi standard non polar	33892256
Hawkinsin,4TMS,isomer #8	C[Si](C)(C)NC(CSC1CC(O)C=CC1(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2598.8	Semi standard non polar	33892256
Hawkinsin,4TMS,isomer #9	C[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C)C=CC(O)CC1SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2745.3	Semi standard non polar	33892256
Hawkinsin,5TMS,isomer #1	C[Si](C)(C)NC(CSC1CC(O[Si](C)(C)C)C=CC1(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2598.9	Semi standard non polar	33892256
Hawkinsin,5TMS,isomer #1	C[Si](C)(C)NC(CSC1CC(O[Si](C)(C)C)C=CC1(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2597.4	Standard non polar	33892256
Hawkinsin,5TMS,isomer #1	C[Si](C)(C)NC(CSC1CC(O[Si](C)(C)C)C=CC1(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2906.3	Standard polar	33892256
Hawkinsin,5TMS,isomer #2	C[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)CC1SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2709.4	Semi standard non polar	33892256
Hawkinsin,5TMS,isomer #2	C[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)CC1SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2684.3	Standard non polar	33892256
Hawkinsin,5TMS,isomer #2	C[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)CC1SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3066.7	Standard polar	33892256
Hawkinsin,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CSC1CC(O[Si](C)(C)C)C=CC1(CC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2760.8	Semi standard non polar	33892256
Hawkinsin,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CSC1CC(O[Si](C)(C)C)C=CC1(CC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2644.8	Standard non polar	33892256
Hawkinsin,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CSC1CC(O[Si](C)(C)C)C=CC1(CC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3011.1	Standard polar	33892256
Hawkinsin,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC1(O)C=CC(O[Si](C)(C)C)CC1SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2717.6	Semi standard non polar	33892256
Hawkinsin,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC1(O)C=CC(O[Si](C)(C)C)CC1SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2719.8	Standard non polar	33892256
Hawkinsin,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC1(O)C=CC(O[Si](C)(C)C)CC1SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3213.2	Standard polar	33892256
Hawkinsin,5TMS,isomer #5	C[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C)C=CC(O)CC1SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2737.1	Semi standard non polar	33892256
Hawkinsin,5TMS,isomer #5	C[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C)C=CC(O)CC1SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2733.1	Standard non polar	33892256
Hawkinsin,5TMS,isomer #5	C[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C)C=CC(O)CC1SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3196.7	Standard polar	33892256
Hawkinsin,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)CC1SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2741.6	Semi standard non polar	33892256
Hawkinsin,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)CC1SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2712.6	Standard non polar	33892256
Hawkinsin,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)CC1SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2828.3	Standard polar	33892256
Hawkinsin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C=CC(O)(CC(=O)O)C(SCC(N)C(=O)O)C1	2911.4	Semi standard non polar	33892256
Hawkinsin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1(CC(=O)O)C=CC(O)CC1SCC(N)C(=O)O	2891.9	Semi standard non polar	33892256
Hawkinsin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC1(O)C=CC(O)CC1SCC(N)C(=O)O	2889.3	Semi standard non polar	33892256
Hawkinsin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CSC1CC(O)C=CC1(O)CC(=O)O	2908.1	Semi standard non polar	33892256
Hawkinsin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CSC1CC(O)C=CC1(O)CC(=O)O)C(=O)O	2915.1	Semi standard non polar	33892256
Hawkinsin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C=CC(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(SCC(N)C(=O)O)C1	3105.8	Semi standard non polar	33892256
Hawkinsin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CSC1CC(O)C=CC1(O)CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3160.1	Semi standard non polar	33892256
Hawkinsin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(CSC1CC(O)C=CC1(O)CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3279.8	Semi standard non polar	33892256
Hawkinsin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC1(O)C=CC(O[Si](C)(C)C(C)(C)C)CC1SCC(N)C(=O)O	3118.2	Semi standard non polar	33892256
Hawkinsin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CSC1CC(O[Si](C)(C)C(C)(C)C)C=CC1(O)CC(=O)O	3125.7	Semi standard non polar	33892256
Hawkinsin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CSC1CC(O[Si](C)(C)C(C)(C)C)C=CC1(O)CC(=O)O)C(=O)O	3148.7	Semi standard non polar	33892256
Hawkinsin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C(C)(C)C)C=CC(O)CC1SCC(N)C(=O)O	3106.8	Semi standard non polar	33892256
Hawkinsin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(N)CSC1CC(O)C=CC1(CC(=O)O)O[Si](C)(C)C(C)(C)C	3114.5	Semi standard non polar	33892256
Hawkinsin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CSC1CC(O)C=CC1(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	3149.1	Semi standard non polar	33892256
Hawkinsin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CC1(O)C=CC(O)CC1SCC(N)C(=O)O[Si](C)(C)C(C)(C)C	3080.9	Semi standard non polar	33892256
Hawkinsin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CSC1CC(O)C=CC1(O)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3149.0	Semi standard non polar	33892256
Hawkinsin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)CC1SCC(N)C(=O)O	3285.6	Semi standard non polar	33892256
Hawkinsin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CSC1CC(O)C=CC1(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3346.7	Semi standard non polar	33892256
Hawkinsin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1(CC(=O)O)C=CC(O)CC1SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3487.4	Semi standard non polar	33892256
Hawkinsin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(CSC1CC(O)C=CC1(O)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3305.5	Semi standard non polar	33892256
Hawkinsin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CC1(O)C=CC(O)CC1SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3482.8	Semi standard non polar	33892256
Hawkinsin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CSC1CC(O)C=CC1(O)CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3481.0	Semi standard non polar	33892256
Hawkinsin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CSC1CC(O[Si](C)(C)C(C)(C)C)C=CC1(CC(=O)O)O[Si](C)(C)C(C)(C)C	3301.8	Semi standard non polar	33892256
Hawkinsin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CSC1CC(O[Si](C)(C)C(C)(C)C)C=CC1(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	3339.0	Semi standard non polar	33892256
Hawkinsin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC1(O)C=CC(O[Si](C)(C)C(C)(C)C)CC1SCC(N)C(=O)O[Si](C)(C)C(C)(C)C	3264.4	Semi standard non polar	33892256
Hawkinsin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CSC1CC(O[Si](C)(C)C(C)(C)C)C=CC1(O)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3327.8	Semi standard non polar	33892256
Hawkinsin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CSC1CC(O[Si](C)(C)C(C)(C)C)C=CC1(O)CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3314.3	Semi standard non polar	33892256
Hawkinsin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C=CC(O)(CC(=O)O)C(SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1	3482.5	Semi standard non polar	33892256
Hawkinsin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C(C)(C)C)C=CC(O)CC1SCC(N)C(=O)O[Si](C)(C)C(C)(C)C	3283.0	Semi standard non polar	33892256
Hawkinsin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CSC1CC(O)C=CC1(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3336.8	Semi standard non polar	33892256
Hawkinsin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)CC1SCC(N)C(=O)O[Si](C)(C)C(C)(C)C	3458.1	Semi standard non polar	33892256
Hawkinsin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CSC1CC(O)C=CC1(CC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3704.8	Semi standard non polar	33892256
Hawkinsin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CC1(O)C=CC(O)CC1SCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3680.3	Semi standard non polar	33892256
Hawkinsin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CSC1CC(O[Si](C)(C)C(C)(C)C)C=CC1(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3500.8	Semi standard non polar	33892256
Hawkinsin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CSC1CC(O[Si](C)(C)C(C)(C)C)C=CC1(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3503.5	Semi standard non polar	33892256
Hawkinsin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C=CC(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1	3708.2	Semi standard non polar	33892256
Hawkinsin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CSC1CC(O[Si](C)(C)C(C)(C)C)C=CC1(O)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3464.5	Semi standard non polar	33892256
Hawkinsin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC1(O)C=CC(O[Si](C)(C)C(C)(C)C)CC1SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3682.8	Semi standard non polar	33892256
Hawkinsin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CSC1CC(O[Si](C)(C)C(C)(C)C)C=CC1(O)CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3676.9	Semi standard non polar	33892256
Hawkinsin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CSC1CC(O)C=CC1(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3496.3	Semi standard non polar	33892256
Hawkinsin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C(C)(C)C)C=CC(O)CC1SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3694.9	Semi standard non polar	33892256
Hawkinsin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CSC1CC(O[Si](C)(C)C(C)(C)C)C=CC1(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3615.5	Semi standard non polar	33892256
Hawkinsin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CSC1CC(O[Si](C)(C)C(C)(C)C)C=CC1(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3426.8	Standard non polar	33892256
Hawkinsin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CSC1CC(O[Si](C)(C)C(C)(C)C)C=CC1(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3278.6	Standard polar	33892256
Hawkinsin,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)CC1SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3877.7	Semi standard non polar	33892256
Hawkinsin,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)CC1SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3507.3	Standard non polar	33892256
Hawkinsin,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)CC1SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3346.4	Standard polar	33892256
Hawkinsin,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CSC1CC(O[Si](C)(C)C(C)(C)C)C=CC1(CC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3895.6	Semi standard non polar	33892256
Hawkinsin,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CSC1CC(O[Si](C)(C)C(C)(C)C)C=CC1(CC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3484.8	Standard non polar	33892256
Hawkinsin,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CSC1CC(O[Si](C)(C)C(C)(C)C)C=CC1(CC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3318.0	Standard polar	33892256
Hawkinsin,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC1(O)C=CC(O[Si](C)(C)C(C)(C)C)CC1SCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3843.3	Semi standard non polar	33892256
Hawkinsin,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC1(O)C=CC(O[Si](C)(C)C(C)(C)C)CC1SCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3622.6	Standard non polar	33892256
Hawkinsin,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC1(O)C=CC(O[Si](C)(C)C(C)(C)C)CC1SCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3477.4	Standard polar	33892256
Hawkinsin,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C(C)(C)C)C=CC(O)CC1SCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3872.5	Semi standard non polar	33892256
Hawkinsin,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C(C)(C)C)C=CC(O)CC1SCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3622.6	Standard non polar	33892256
Hawkinsin,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C(C)(C)C)C=CC(O)CC1SCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3446.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hawkinsin GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9580000000-4b40e1d101b785a5dd34	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hawkinsin GC-MS (4 TMS) - 70eV, Positive	splash10-03xr-4222590000-00bbdf636168538d532b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hawkinsin 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 - Hawkinsin 10V, Positive-QTOF	splash10-03l9-1190000000-206d29f4a7cff85fffa3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hawkinsin 20V, Positive-QTOF	splash10-009j-5970000000-7486127e0c3338343515	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hawkinsin 40V, Positive-QTOF	splash10-0079-3910000000-79b2a177b9554ba4e633	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hawkinsin 10V, Negative-QTOF	splash10-0097-1290000000-3302da5c9548345e6cb6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hawkinsin 20V, Negative-QTOF	splash10-0k9i-2940000000-ac9dc52f5dfc532dcc2a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hawkinsin 40V, Negative-QTOF	splash10-000i-9500000000-d77a0aa1fb9e315dd6a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hawkinsin 10V, Positive-QTOF	splash10-0006-0290000000-55ebb1293acd072b4f5a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hawkinsin 20V, Positive-QTOF	splash10-059i-2930000000-6e7be00f88b7169d16ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hawkinsin 40V, Positive-QTOF	splash10-000i-4910000000-ecd4104261d2ab7a630a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hawkinsin 10V, Negative-QTOF	splash10-00e9-9520000000-707174d2daa4d39cff73	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hawkinsin 20V, Negative-QTOF	splash10-000i-1900000000-76e4520868ce9296de72	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hawkinsin 40V, Negative-QTOF	splash10-052o-9600000000-f2e0b234935cb3508606	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

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
Urine	Detected and Quantified	200-2150 umol/mmol creatinine	Children (1 - 13 years old)	Not Available	Hawkinsinuria	10412819	details

Associated Disorders and Diseases

Disease References

Hawkinsinuria
Lehnert W, Stogmann W, Engelke U, Wevers RA, van den Berg GB: Long-term follow up of a new case of hawkinsinuria. Eur J Pediatr. 1999 Jul;158(7):578-82. [PubMed:10412819 ]

Associated OMIM IDs

140350 (Hawkinsinuria)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022975

KNApSAcK ID

Not Available

Chemspider ID

151775

KEGG Compound ID

Not Available

BioCyc ID

CPD66-101

BiGG ID

Not Available

Wikipedia Link

Hawkinsin

METLIN ID

6641

PubChem Compound

173909

PDB ID

Not Available

ChEBI ID

149584

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

Tomoeda K, Awata H, Matsuura T, Matsuda I, Ploechl E, Milovac T, Boneh A, Scott CR, Danks DM, Endo F: Mutations in the 4-hydroxyphenylpyruvic acid dioxygenase gene are responsible for tyrosinemia type III and hawkinsinuria. Mol Genet Metab. 2000 Nov;71(3):506-10. [PubMed:11073718 ]

Showing metabocard for Hawkinsin (HMDB0002354)

MOL for HMDB0002354 (Hawkinsin)

3D MOL for HMDB0002354 (Hawkinsin)

3D SDF for HMDB0002354 (Hawkinsin)

3D-SDF for HMDB0002354 (Hawkinsin)

PDB for HMDB0002354 (Hawkinsin)

3D PDB for HMDB0002354 (Hawkinsin)

SMILES for HMDB0002354 (Hawkinsin)

INCHI for HMDB0002354 (Hawkinsin)

Structure for HMDB0002354 (Hawkinsin)

3D Structure for HMDB0002354 (Hawkinsin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra