Hmdb loader

Showing metabocard for Gazer (HMDB0029352)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:29:54 UTC
Update Date2022-03-07 02:52:08 UTC
HMDB IDHMDB0029352
Secondary Accession Numbers
  • HMDB29352
Metabolite Identification
Common NameGazer
DescriptionGazer belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Based on a literature review very few articles have been published on Gazer.
Structure
Data?1582753407
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029352 (Gazer)


  Mrv0541 05061304452D          

 76 83  0  0  0  0            999 V2000
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1387   -2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1428    9.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497   11.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    8.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0029352 (Gazer)

HMDB0029352
     RDKit          3D
Gazer
143150  0  0  0  0  0  0  0  0999 V2000
    4.4549   -0.5678   -2.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579    0.3793   -3.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981    1.6771   -3.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6331    2.4849   -2.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464    1.9230   -1.4696 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7161    2.6973   -1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9007    3.9351   -1.5381 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9749    4.6690   -1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622    4.1505   -0.3167 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7105    2.9164    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202    2.1728   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8183    1.0053    1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4469    2.1943    1.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6854    2.4938    1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7294    1.7994    1.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6863    3.5218    0.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    3.8253    1.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6687    3.6823    3.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0929    3.9322    1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4587    4.7530    2.5081 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0934    5.5581    1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0029352 (Gazer)


  Mrv0541 05061304452D          

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 70 17  1  0  0  0  0
 70 43  1  0  0  0  0
 71 19  1  0  0  0  0
 71 40  1  0  0  0  0
 72 18  1  0  0  0  0
 72 42  1  0  0  0  0
 73 32  1  0  0  0  0
 73 43  1  0  0  0  0
 74 33  1  0  0  0  0
 74 39  1  0  0  0  0
 75 34  1  0  0  0  0
 75 42  1  0  0  0  0
 76 35  1  0  0  0  0
 76 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029352

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(COC1OC(CO)C(OC2OCC(O)C(O)C2O)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C2O)C1O)=C/CNC1=C2N=CN(C3OC(CO)C(O)C3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C43H67N5O28/c1-13(2-3-44-36-20-37(46-11-45-36)48(12-47-20)38-27(61)24(58)15(4-49)68-38)9-66-40-31(65)34(33(19(8-53)71-40)74-39-28(62)21(55)14(54)10-67-39)75-42-30(64)32(18(7-52)72-42)73-43-35(26(60)23(57)17(6-51)70-43)76-41-29(63)25(59)22(56)16(5-50)69-41/h2,11-12,14-19,21-35,38-43,49-65H,3-10H2,1H3,(H,44,45,46)/b13-2+

> <INCHI_KEY>
WLKVBNIHWHTLAI-XNJYKOPJSA-N

> <FORMULA>
C43H67N5O28

> <MOLECULAR_WEIGHT>
1102.0088

> <EXACT_MASS>
1101.397256585

> <JCHEM_ACCEPTOR_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
108.83834303472004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-({5-[(2-{[(2E)-4-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)-2-methylbut-2-en-1-yl]oxy}-3-hydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.09

> <JCHEM_LOGP>
-9.302293201666668

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.105941133900053

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.704350481875295

> <JCHEM_PKA_STRONGEST_BASIC>
4.845278592980961

> <JCHEM_POLAR_SURFACE_AREA>
501.0700000000003

> <JCHEM_REFRACTIVITY>
239.7234000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({5-[(2-{[(2E)-4-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}amino)-2-methylbut-2-en-1-yl]oxy}-3-hydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029352 (Gazer)

HMDB0029352
     RDKit          3D
Gazer
143150  0  0  0  0  0  0  0  0999 V2000
    4.4549   -0.5678   -2.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579    0.3793   -3.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981    1.6771   -3.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6331    2.4849   -2.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464    1.9230   -1.4696 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7161    2.6973   -1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9007    3.9351   -1.5381 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9749    4.6690   -1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622    4.1505   -0.3167 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7105    2.9164    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202    2.1728   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7032    0.9892    0.4320 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8183    1.0053    1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4469    2.1943    1.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6854    2.4938    1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7294    1.7994    1.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6863    3.5218    0.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6687    3.6823    3.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0929    3.9322    1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4587    4.7530    2.5081 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0029352 (Gazer)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.126  -3.824   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.101  25.750   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.267  17.953   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.933  21.088   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.592  15.933   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.926  18.243   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.926  19.783   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.650  -2.359   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.570  25.911   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.893  19.360   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.028  19.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.259  15.163   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.592  20.553   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.056  27.318   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.012  20.606   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.185  -1.884   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.588  27.479   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.614  22.012   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.185  -0.344   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.259  19.783   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.493  26.233   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.012  18.378   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.591  13.623   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.488  19.843   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.925  15.933   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.591  15.163   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.146  22.173   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.259  18.243   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.925  12.853   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.867  24.826   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.258  17.473   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.051  20.928   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       4.924   5.923   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0       6.258   3.613   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   49  O   UNK     0       3.632  -4.144   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.728  24.343   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.172  16.707   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       7.306  22.495   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      12.926  15.163   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      14.260  20.553   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      11.592  22.093   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -0.849  28.564   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.544  20.445   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -1.061  -2.789   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       2.214  28.886   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -0.291  23.258   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -1.061   0.562   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       8.925  20.553   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       4.025  26.394   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       3.547  17.902   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       6.258  12.853   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       8.925  11.313   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      11.592  17.473   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       2.555  -1.114   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       0.335  24.665   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       2.424  19.521   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      10.259  13.623   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       7.503  18.378   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       4.582  21.088   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       8.925  17.473   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       6.258  15.933   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       2.772  23.580   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2    3   13                                                       
CONECT    3    2   44                                                       
CONECT    4   15   49                                                       
CONECT    5   16   50                                                       
CONECT    6   17   51                                                       
CONECT    7   18   52                                                       
CONECT    8   19   53                                                       
CONECT    9   13   66                                                       
CONECT   10   14   67                                                       
CONECT   11   45   46                                                       
CONECT   12   47   48                                                       
CONECT   13    1    2    9                                                  
CONECT   14   10   21   54                                                  
CONECT   15    4   24   68                                                  
CONECT   16    5   22   69                                                  
CONECT   17    6   23   70                                                  
CONECT   18    7   32   72                                                  
CONECT   19    8   33   71                                                  
CONECT   20   36   37   47                                                  
CONECT   21   14   28   55                                                  
CONECT   22   16   25   56                                                  
CONECT   23   17   26   57                                                  
CONECT   24   15   27   58                                                  
CONECT   25   22   29   59                                                  
CONECT   26   23   35   60                                                  
CONECT   27   24   38   61                                                  
CONECT   28   21   39   62                                                  
CONECT   29   25   41   63                                                  
CONECT   30   32   42   64                                                  
CONECT   31   34   40   65                                                  
CONECT   32   18   30   73                                                  
CONECT   33   19   34   74                                                  
CONECT   34   31   33   75                                                  
CONECT   35   26   43   76                                                  
CONECT   36   20   44   45                                                  
CONECT   37   20   46   48                                                  
CONECT   38   27   48   68                                                  
CONECT   39   28   67   74                                                  
CONECT   40   31   66   71                                                  
CONECT   41   29   69   76                                                  
CONECT   42   30   72   75                                                  
CONECT   43   35   70   73                                                  
CONECT   44    3   36                                                       
CONECT   45   11   36                                                       
CONECT   46   11   37                                                       
CONECT   47   12   20                                                       
CONECT   48   12   37   38                                                  
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54   14                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66    9   40                                                       
CONECT   67   10   39                                                       
CONECT   68   15   38                                                       
CONECT   69   16   41                                                       
CONECT   70   17   43                                                       
CONECT   71   19   40                                                       
CONECT   72   18   42                                                       
CONECT   73   32   43                                                       
CONECT   74   33   39                                                       
CONECT   75   34   42                                                       
CONECT   76   35   41                                                       
MASTER        0    0    0    0    0    0    0    0   76    0  166    0
END
Download

3D PDB for HMDB0029352 (Gazer)

COMPND    HMDB0029352
HETATM    1  C1  UNL     1       4.455  -0.568  -2.605  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.558   0.379  -3.281  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.698   1.677  -3.140  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.633   2.485  -2.378  1.00  0.00           C  
HETATM    5  N1  UNL     1       5.546   1.923  -1.470  1.00  0.00           N  
HETATM    6  C5  UNL     1       6.716   2.697  -1.062  1.00  0.00           C  
HETATM    7  N2  UNL     1       6.901   3.935  -1.538  1.00  0.00           N  
HETATM    8  C6  UNL     1       7.975   4.669  -1.168  1.00  0.00           C  
HETATM    9  N3  UNL     1       8.862   4.150  -0.317  1.00  0.00           N  
HETATM   10  C7  UNL     1       8.711   2.916   0.180  1.00  0.00           C  
HETATM   11  C8  UNL     1       7.620   2.173  -0.195  1.00  0.00           C  
HETATM   12  N4  UNL     1       7.703   0.989   0.432  1.00  0.00           N  
HETATM   13  C9  UNL     1       8.818   1.005   1.176  1.00  0.00           C  
HETATM   14  N5  UNL     1       9.447   2.194   1.025  1.00  0.00           N  
HETATM   15  C10 UNL     1      10.685   2.494   1.712  1.00  0.00           C  
HETATM   16  O1  UNL     1      11.729   1.799   1.153  1.00  0.00           O  
HETATM   17  C11 UNL     1      12.906   2.490   1.297  1.00  0.00           C  
HETATM   18  C12 UNL     1      13.491   2.820  -0.066  1.00  0.00           C  
HETATM   19  O2  UNL     1      14.686   3.522   0.043  1.00  0.00           O  
HETATM   20  C13 UNL     1      12.576   3.825   1.965  1.00  0.00           C  
HETATM   21  O3  UNL     1      12.669   3.682   3.331  1.00  0.00           O  
HETATM   22  C14 UNL     1      11.093   3.932   1.594  1.00  0.00           C  
HETATM   23  O4  UNL     1      10.459   4.753   2.508  1.00  0.00           O  
HETATM   24  C15 UNL     1       2.483  -0.172  -4.187  1.00  0.00           C  
HETATM   25  O5  UNL     1       1.546  -0.932  -3.676  1.00  0.00           O  
HETATM   26  C16 UNL     1       1.616  -2.104  -3.048  1.00  0.00           C  
HETATM   27  O6  UNL     1       0.772  -3.033  -3.674  1.00  0.00           O  
HETATM   28  C17 UNL     1       0.567  -4.188  -2.955  1.00  0.00           C  
HETATM   29  C18 UNL     1       1.853  -4.861  -2.662  1.00  0.00           C  
HETATM   30  O7  UNL     1       1.620  -6.064  -1.947  1.00  0.00           O  
HETATM   31  C19 UNL     1      -0.344  -3.972  -1.758  1.00  0.00           C  
HETATM   32  O8  UNL     1       0.019  -4.560  -0.609  1.00  0.00           O  
HETATM   33  C20 UNL     1      -0.916  -5.310   0.061  1.00  0.00           C  
HETATM   34  O9  UNL     1      -1.189  -4.682   1.257  1.00  0.00           O  
HETATM   35  C21 UNL     1      -1.238  -5.512   2.351  1.00  0.00           C  
HETATM   36  C22 UNL     1      -2.210  -6.649   2.153  1.00  0.00           C  
HETATM   37  O10 UNL     1      -2.121  -7.456   3.285  1.00  0.00           O  
HETATM   38  C23 UNL     1      -1.769  -7.431   0.959  1.00  0.00           C  
HETATM   39  O11 UNL     1      -2.893  -7.602   0.149  1.00  0.00           O  
HETATM   40  C24 UNL     1      -0.634  -6.770   0.196  1.00  0.00           C  
HETATM   41  O12 UNL     1       0.545  -7.076   0.840  1.00  0.00           O  
HETATM   42  C25 UNL     1      -0.331  -2.451  -1.542  1.00  0.00           C  
HETATM   43  O13 UNL     1      -0.955  -2.037  -0.400  1.00  0.00           O  
HETATM   44  C26 UNL     1      -2.000  -1.186  -0.602  1.00  0.00           C  
HETATM   45  O14 UNL     1      -1.867   0.078  -0.019  1.00  0.00           O  
HETATM   46  C27 UNL     1      -3.139   0.658  -0.125  1.00  0.00           C  
HETATM   47  C28 UNL     1      -3.243   1.348  -1.457  1.00  0.00           C  
HETATM   48  O15 UNL     1      -2.224   2.327  -1.467  1.00  0.00           O  
HETATM   49  C29 UNL     1      -4.163  -0.426   0.085  1.00  0.00           C  
HETATM   50  O16 UNL     1      -4.713  -0.277   1.332  1.00  0.00           O  
HETATM   51  C30 UNL     1      -6.099  -0.323   1.389  1.00  0.00           C  
HETATM   52  O17 UNL     1      -6.433  -1.435   2.117  1.00  0.00           O  
HETATM   53  C31 UNL     1      -6.450  -1.357   3.455  1.00  0.00           C  
HETATM   54  C32 UNL     1      -5.142  -1.672   4.149  1.00  0.00           C  
HETATM   55  O18 UNL     1      -4.096  -0.864   3.815  1.00  0.00           O  
HETATM   56  C33 UNL     1      -7.025  -0.147   4.099  1.00  0.00           C  
HETATM   57  O19 UNL     1      -6.525  -0.035   5.406  1.00  0.00           O  
HETATM   58  C34 UNL     1      -6.642   1.118   3.367  1.00  0.00           C  
HETATM   59  O20 UNL     1      -7.545   2.090   3.796  1.00  0.00           O  
HETATM   60  C35 UNL     1      -6.743   0.942   1.876  1.00  0.00           C  
HETATM   61  O21 UNL     1      -6.250   2.004   1.149  1.00  0.00           O  
HETATM   62  C36 UNL     1      -7.246   2.676   0.442  1.00  0.00           C  
HETATM   63  O22 UNL     1      -7.336   3.961   0.955  1.00  0.00           O  
HETATM   64  C37 UNL     1      -8.168   4.779   0.236  1.00  0.00           C  
HETATM   65  C38 UNL     1      -9.093   5.558   1.181  1.00  0.00           C  
HETATM   66  O23 UNL     1      -9.913   6.370   0.396  1.00  0.00           O  
HETATM   67  C39 UNL     1      -9.060   4.099  -0.753  1.00  0.00           C  
HETATM   68  O24 UNL     1      -9.611   5.100  -1.582  1.00  0.00           O  
HETATM   69  C40 UNL     1      -8.312   3.166  -1.672  1.00  0.00           C  
HETATM   70  O25 UNL     1      -9.042   1.985  -1.775  1.00  0.00           O  
HETATM   71  C41 UNL     1      -6.983   2.783  -1.031  1.00  0.00           C  
HETATM   72  O26 UNL     1      -6.105   3.837  -1.267  1.00  0.00           O  
HETATM   73  C42 UNL     1      -3.293  -1.685  -0.010  1.00  0.00           C  
HETATM   74  O27 UNL     1      -3.055  -2.235   1.221  1.00  0.00           O  
HETATM   75  C43 UNL     1       1.105  -1.991  -1.594  1.00  0.00           C  
HETATM   76  O28 UNL     1       1.196  -0.642  -1.262  1.00  0.00           O  
HETATM   77  H1  UNL     1       5.528  -0.231  -2.633  1.00  0.00           H  
HETATM   78  H2  UNL     1       4.532  -1.496  -3.277  1.00  0.00           H  
HETATM   79  H3  UNL     1       4.184  -0.819  -1.588  1.00  0.00           H  
HETATM   80  H4  UNL     1       2.910   2.251  -3.749  1.00  0.00           H  
HETATM   81  H5  UNL     1       3.986   3.249  -1.808  1.00  0.00           H  
HETATM   82  H6  UNL     1       5.184   3.225  -3.089  1.00  0.00           H  
HETATM   83  H7  UNL     1       5.473   1.019  -0.993  1.00  0.00           H  
HETATM   84  H8  UNL     1       8.099   5.670  -1.570  1.00  0.00           H  
HETATM   85  H9  UNL     1       9.165   0.178   1.808  1.00  0.00           H  
HETATM   86  H10 UNL     1      10.576   2.246   2.798  1.00  0.00           H  
HETATM   87  H11 UNL     1      13.657   1.916   1.869  1.00  0.00           H  
HETATM   88  H12 UNL     1      13.588   1.918  -0.702  1.00  0.00           H  
HETATM   89  H13 UNL     1      12.760   3.495  -0.599  1.00  0.00           H  
HETATM   90  H14 UNL     1      15.290   2.968   0.621  1.00  0.00           H  
HETATM   91  H15 UNL     1      13.169   4.643   1.556  1.00  0.00           H  
HETATM   92  H16 UNL     1      13.620   3.730   3.626  1.00  0.00           H  
HETATM   93  H17 UNL     1      11.021   4.260   0.549  1.00  0.00           H  
HETATM   94  H18 UNL     1      10.951   5.616   2.511  1.00  0.00           H  
HETATM   95  H19 UNL     1       1.985   0.692  -4.739  1.00  0.00           H  
HETATM   96  H20 UNL     1       3.012  -0.691  -5.064  1.00  0.00           H  
HETATM   97  H21 UNL     1       2.632  -2.480  -2.954  1.00  0.00           H  
HETATM   98  H22 UNL     1       0.033  -4.880  -3.701  1.00  0.00           H  
HETATM   99  H23 UNL     1       2.647  -4.281  -2.204  1.00  0.00           H  
HETATM  100  H24 UNL     1       2.293  -5.240  -3.634  1.00  0.00           H  
HETATM  101  H25 UNL     1       2.173  -6.009  -1.112  1.00  0.00           H  
HETATM  102  H26 UNL     1      -1.378  -4.158  -2.110  1.00  0.00           H  
HETATM  103  H27 UNL     1      -1.868  -5.252  -0.549  1.00  0.00           H  
HETATM  104  H28 UNL     1      -0.250  -5.890   2.685  1.00  0.00           H  
HETATM  105  H29 UNL     1      -1.633  -4.905   3.205  1.00  0.00           H  
HETATM  106  H30 UNL     1      -3.223  -6.212   2.042  1.00  0.00           H  
HETATM  107  H31 UNL     1      -1.513  -8.229   3.145  1.00  0.00           H  
HETATM  108  H32 UNL     1      -1.491  -8.456   1.288  1.00  0.00           H  
HETATM  109  H33 UNL     1      -3.474  -8.283   0.576  1.00  0.00           H  
HETATM  110  H34 UNL     1      -0.686  -7.201  -0.834  1.00  0.00           H  
HETATM  111  H35 UNL     1       0.993  -7.880   0.473  1.00  0.00           H  
HETATM  112  H36 UNL     1      -0.829  -2.002  -2.439  1.00  0.00           H  
HETATM  113  H37 UNL     1      -2.102  -1.039  -1.718  1.00  0.00           H  
HETATM  114  H38 UNL     1      -3.183   1.413   0.706  1.00  0.00           H  
HETATM  115  H39 UNL     1      -4.196   1.884  -1.514  1.00  0.00           H  
HETATM  116  H40 UNL     1      -3.034   0.675  -2.297  1.00  0.00           H  
HETATM  117  H41 UNL     1      -1.346   1.920  -1.653  1.00  0.00           H  
HETATM  118  H42 UNL     1      -4.886  -0.515  -0.726  1.00  0.00           H  
HETATM  119  H43 UNL     1      -6.457  -0.492   0.356  1.00  0.00           H  
HETATM  120  H44 UNL     1      -7.126  -2.209   3.794  1.00  0.00           H  
HETATM  121  H45 UNL     1      -5.274  -1.662   5.249  1.00  0.00           H  
HETATM  122  H46 UNL     1      -4.828  -2.732   3.911  1.00  0.00           H  
HETATM  123  H47 UNL     1      -3.830  -0.319   4.571  1.00  0.00           H  
HETATM  124  H48 UNL     1      -8.133  -0.187   4.134  1.00  0.00           H  
HETATM  125  H49 UNL     1      -5.997   0.790   5.530  1.00  0.00           H  
HETATM  126  H50 UNL     1      -5.595   1.356   3.635  1.00  0.00           H  
HETATM  127  H51 UNL     1      -8.181   1.782   4.466  1.00  0.00           H  
HETATM  128  H52 UNL     1      -7.847   0.906   1.670  1.00  0.00           H  
HETATM  129  H53 UNL     1      -8.255   2.204   0.645  1.00  0.00           H  
HETATM  130  H54 UNL     1      -7.600   5.567  -0.339  1.00  0.00           H  
HETATM  131  H55 UNL     1      -9.746   4.797   1.656  1.00  0.00           H  
HETATM  132  H56 UNL     1      -8.513   6.150   1.917  1.00  0.00           H  
HETATM  133  H57 UNL     1      -9.413   7.036  -0.124  1.00  0.00           H  
HETATM  134  H58 UNL     1      -9.913   3.571  -0.290  1.00  0.00           H  
HETATM  135  H59 UNL     1     -10.600   5.049  -1.606  1.00  0.00           H  
HETATM  136  H60 UNL     1      -8.175   3.547  -2.694  1.00  0.00           H  
HETATM  137  H61 UNL     1     -10.007   2.117  -1.594  1.00  0.00           H  
HETATM  138  H62 UNL     1      -6.565   1.882  -1.478  1.00  0.00           H  
HETATM  139  H63 UNL     1      -5.755   3.876  -2.169  1.00  0.00           H  
HETATM  140  H64 UNL     1      -3.749  -2.443  -0.673  1.00  0.00           H  
HETATM  141  H65 UNL     1      -2.147  -2.048   1.558  1.00  0.00           H  
HETATM  142  H66 UNL     1       1.743  -2.533  -0.887  1.00  0.00           H  
HETATM  143  H67 UNL     1       1.449  -0.509  -0.312  1.00  0.00           H  
CONECT    1    2   77   78   79
CONECT    2    3    3   24
CONECT    3    4   80
CONECT    4    5   81   82
CONECT    5    6   83
CONECT    6    7    7   11
CONECT    7    8
CONECT    8    9    9   84
CONECT    9   10
CONECT   10   11   11   14
CONECT   11   12
CONECT   12   13   13
CONECT   13   14   85
CONECT   14   15
CONECT   15   16   22   86
CONECT   16   17
CONECT   17   18   20   87
CONECT   18   19   88   89
CONECT   19   90
CONECT   20   21   22   91
CONECT   21   92
CONECT   22   23   93
CONECT   23   94
CONECT   24   25   95   96
CONECT   25   26
CONECT   26   27   75   97
CONECT   27   28
CONECT   28   29   31   98
CONECT   29   30   99  100
CONECT   30  101
CONECT   31   32   42  102
CONECT   32   33
CONECT   33   34   40  103
CONECT   34   35
CONECT   35   36  104  105
CONECT   36   37   38  106
CONECT   37  107
CONECT   38   39   40  108
CONECT   39  109
CONECT   40   41  110
CONECT   41  111
CONECT   42   43   75  112
CONECT   43   44
CONECT   44   45   73  113
CONECT   45   46
CONECT   46   47   49  114
CONECT   47   48  115  116
CONECT   48  117
CONECT   49   50   73  118
CONECT   50   51
CONECT   51   52   60  119
CONECT   52   53
CONECT   53   54   56  120
CONECT   54   55  121  122
CONECT   55  123
CONECT   56   57   58  124
CONECT   57  125
CONECT   58   59   60  126
CONECT   59  127
CONECT   60   61  128
CONECT   61   62
CONECT   62   63   71  129
CONECT   63   64
CONECT   64   65   67  130
CONECT   65   66  131  132
CONECT   66  133
CONECT   67   68   69  134
CONECT   68  135
CONECT   69   70   71  136
CONECT   70  137
CONECT   71   72  138
CONECT   72  139
CONECT   73   74  140
CONECT   74  141
CONECT   75   76  142
CONECT   76  143
END
Download

SMILES for HMDB0029352 (Gazer)

C\C(COC1OC(CO)C(OC2OCC(O)C(O)C2O)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C2O)C1O)=C/CNC1=C2N=CN(C3OC(CO)C(O)C3O)C2=NC=N1
Download

INCHI for HMDB0029352 (Gazer)

InChI=1S/C43H67N5O28/c1-13(2-3-44-36-20-37(46-11-45-36)48(12-47-20)38-27(61)24(58)15(4-49)68-38)9-66-40-31(65)34(33(19(8-53)71-40)74-39-28(62)21(55)14(54)10-67-39)75-42-30(64)32(18(7-52)72-42)73-43-35(26(60)23(57)17(6-51)70-43)76-41-29(63)25(59)22(56)16(5-50)69-41/h2,11-12,14-19,21-35,38-43,49-65H,3-10H2,1H3,(H,44,45,46)/b13-2+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
14-O-(3-O-(Galactopyranosyl-1-2-galactopyranosyl-1-3-arabinofuranosyl)-4O-(arabinofuranosyl)galactopyranosyl)-trans zeatin ribosideMeSH
Chemical FormulaC43H67N5O28
Average Molecular Weight1102.0088
Monoisotopic Molecular Weight1101.397256585
IUPAC Name2-{[2-({5-[(2-{[(2E)-4-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)-2-methylbut-2-en-1-yl]oxy}-3-hydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-{[2-({5-[(2-{[(2E)-4-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}amino)-2-methylbut-2-en-1-yl]oxy}-3-hydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number171628-14-1
SMILES
C\C(COC1OC(CO)C(OC2OCC(O)C(O)C2O)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C2O)C1O)=C/CNC1=C2N=CN(C3OC(CO)C(O)C3O)C2=NC=N1
InChI Identifier
InChI=1S/C43H67N5O28/c1-13(2-3-44-36-20-37(46-11-45-36)48(12-47-20)38-27(61)24(58)15(4-49)68-38)9-66-40-31(65)34(33(19(8-53)71-40)74-39-28(62)21(55)14(54)10-67-39)75-42-30(64)32(18(7-52)72-42)73-43-35(26(60)23(57)17(6-51)70-43)76-41-29(63)25(59)22(56)16(5-50)69-41/h2,11-12,14-19,21-35,38-43,49-65H,3-10H2,1H3,(H,44,45,46)/b13-2+
InChI KeyWLKVBNIHWHTLAI-XNJYKOPJSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleosides
Sub ClassNot Available
Direct ParentPurine nucleosides
Alternative Parents
Substituents
  • Oligosaccharide
  • Purine nucleoside
  • Fatty acyl glycoside
  • Alkyl glycoside
  • Glycosyl compound
  • N-glycosyl compound
  • O-glycosyl compound
  • 6-alkylaminopurine
  • 6-aminopurine
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Secondary aliphatic/aromatic amine
  • Fatty acyl
  • Imidolactam
  • N-substituted imidazole
  • Pyrimidine
  • Oxane
  • Heteroaromatic compound
  • Azole
  • Tetrahydrofuran
  • Imidazole
  • Secondary alcohol
  • Polyol
  • Oxacycle
  • Azacycle
  • Secondary amine
  • Organoheterocyclic compound
  • Acetal
  • Primary alcohol
  • Alcohol
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility43.8 g/LALOGPS
logP-2.1ALOGPS
logP-9.3ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)11.7ChemAxon
pKa (Strongest Basic)4.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count32ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area501.07 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity239.72 m³·mol⁻¹ChemAxon
Polarizability108.84 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+327.80330932474
DeepCCS[M-H]-325.85630932474
DeepCCS[M-2H]-359.88830932474
DeepCCS[M+Na]+334.1430932474
AllCCS[M+H]+291.632859911
AllCCS[M+H-H2O]+292.632859911
AllCCS[M+NH4]+290.632859911
AllCCS[M+Na]+290.332859911
AllCCS[M-H]-321.132859911
AllCCS[M+Na-2H]-326.232859911
AllCCS[M+HCOO]-331.832859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gazer 10V, Positive-QTOFsplash10-0h3r-3111015319-ed7f298ec12c7efa5b802016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gazer 20V, Positive-QTOFsplash10-0w2c-1232058379-dd6432e62efe947824912016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gazer 40V, Positive-QTOFsplash10-0nml-2420169177-3c92d1c9a967a8fa7e362016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gazer 10V, Negative-QTOFsplash10-0f9x-7700013239-57177e59f53fd37d31d22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gazer 20V, Negative-QTOFsplash10-0fc0-5900023725-1c4c659c7f4dc51233832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gazer 40V, Negative-QTOFsplash10-01r6-4900013021-a9377f5c2c2cd68063652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gazer 10V, Positive-QTOFsplash10-0udi-2201010019-95f453e3ecb145eabe6c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gazer 20V, Positive-QTOFsplash10-0ue9-2932021023-ce6f5312c0ea53b3e8832021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gazer 40V, Positive-QTOFsplash10-0ufr-9220000011-608f69636a8cd3e501b02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gazer 10V, Negative-QTOFsplash10-0udi-3900200102-ea78e240afbb993b8e862021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gazer 20V, Negative-QTOFsplash10-0002-9400100001-f15c20add8274edd10642021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gazer 40V, Negative-QTOFsplash10-03yi-9530351033-8b59f13d6b9eb02e12802021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000417
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkGazer
METLIN IDNot Available
PubChem Compound131750857
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .