MiMeDB: Showing metabocard for Giluterrin (MMDBc0025903)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 15:36:15 UTC

Update Date

2022-08-31 06:51:29 UTC

Metabolite ID

MMDBc0025903

Metabolite Identification

Common Name

Giluterrin

Description

Giluterrin belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Based on a literature review very few articles have been published on Giluterrin.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152117362D          

 37 42  0  0  1  0            999 V2000
   10.2378    0.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7073   -0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718    0.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4916   -0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2231    3.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6858    0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2079    4.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116    2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0149    3.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    1.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6559    3.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2698    3.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1622    1.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9108    2.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7178    2.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983    1.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6778    1.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1929    2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423    1.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3724    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5218    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0503    1.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522    0.5520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8788    0.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522    1.3770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8040    1.6131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676    0.2971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5285    3.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522    2.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8272    0.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8875    3.0531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369    0.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522   -0.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  2  0  0  0  0
 17 13  2  0  0  0  0
 17 15  1  0  0  0  0
 18 14  2  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 20 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 24 21  2  0  0  0  0
 24 22  1  0  0  0  0
 25 21  1  0  0  0  0
 25 23  2  0  0  0  0
 26 19  2  0  0  0  0
 28  2  1  0  0  0  0
 28  3  1  0  0  0  0
 28  6  1  0  0  0  0
 28 26  1  0  0  0  0
 29 16  1  0  0  0  0
 29 21  1  0  0  0  0
 29 27  1  0  0  0  0
 30 17  1  0  0  0  0
 30 26  1  0  0  0  0
 31 18  1  0  0  0  0
 31 27  1  0  0  0  0
 32 22  1  0  0  0  0
 29 33  1  6  0  0  0
 34  4  1  0  0  0  0
 34 23  1  0  0  0  0
 35  5  1  0  0  0  0
 35 24  1  0  0  0  0
 36 25  1  0  0  0  0
 36 27  1  0  0  0  0
 27 37  1  6  0  0  0
M  END


  Mrv1652305152117362D          

 37 42  0  0  1  0            999 V2000
   10.2378    0.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7073   -0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718    0.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4916   -0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2231    3.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6858    0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2079    4.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116    2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0149    3.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    1.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6559    3.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2698    3.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1622    1.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9108    2.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7178    2.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983    1.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6778    1.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1929    2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423    1.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3724    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5218    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0503    1.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522    0.5520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8788    0.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522    1.3770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8040    1.6131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676    0.2971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5285    3.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522    2.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8272    0.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8875    3.0531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369    0.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522   -0.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  2  0  0  0  0
 17 13  2  0  0  0  0
 17 15  1  0  0  0  0
 18 14  2  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 20 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 24 21  2  0  0  0  0
 24 22  1  0  0  0  0
 25 21  1  0  0  0  0
 25 23  2  0  0  0  0
 26 19  2  0  0  0  0
 28  2  1  0  0  0  0
 28  3  1  0  0  0  0
 28  6  1  0  0  0  0
 28 26  1  0  0  0  0
 29 16  1  0  0  0  0
 29 21  1  0  0  0  0
 29 27  1  0  0  0  0
 30 17  1  0  0  0  0
 30 26  1  0  0  0  0
 31 18  1  0  0  0  0
 31 27  1  0  0  0  0
 32 22  1  0  0  0  0
 29 33  1  6  0  0  0
 34  4  1  0  0  0  0
 34 23  1  0  0  0  0
 35  5  1  0  0  0  0
 35 24  1  0  0  0  0
 36 25  1  0  0  0  0
 36 27  1  0  0  0  0
 27 37  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0025903

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]12NC3=CC=CC=C3[C@@]1(O)C1=C(OC)C(O)=C(C3=C(NC4=CC=CC=C34)C(C)(C)C=C)C(OC)=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C29H28N2O5/c1-6-28(2,3)26-19(15-11-7-9-13-17(15)30-26)20-22(32)24(35-5)21-25(23(20)34-4)36-27-29(21,33)16-12-8-10-14-18(16)31-27/h6-14,27,30-33H,1H2,2-5H3/t27-,29-/m1/s1

> <INCHI_KEY>
FSNAHOOBWDWUNP-XRKRLSELSA-N

> <FORMULA>
C29H28N2O5

> <MOLECULAR_WEIGHT>
484.552

> <EXACT_MASS>
484.19982201

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
51.969033630366766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9R)-3,6-dimethoxy-5-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-8-oxa-10-azatetracyclo[7.7.0.0^{2,7}.0^{11,16}]hexadeca-2,4,6,11,13,15-hexaene-1,4-diol

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.805837964666666

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.071688217429223

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.808118171349506

> <JCHEM_PKA_STRONGEST_BASIC>
-1.483512791033836

> <JCHEM_POLAR_SURFACE_AREA>
95.97000000000001

> <JCHEM_REFRACTIVITY>
139.02240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9R)-3,6-dimethoxy-5-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-8-oxa-10-azatetracyclo[7.7.0.0^{2,7}.0^{11,16}]hexadeca-2,4,6,11,13,15-hexaene-1,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      19.111   1.703   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.254  -0.628   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.067   1.199   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.984  -0.691   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.616   7.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.080   0.558   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.188   7.472   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.182   4.614   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.694   7.152   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.276   3.368   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.158   6.328   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.713   4.453   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.170   5.687   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.903   1.961   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.634   4.863   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.340   3.046   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.140   4.543   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.434   1.800   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.864   3.529   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.332   3.368   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.269   3.046   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.427   4.614   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.706   1.961   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.895   4.453   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.174   1.800   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.894   2.385   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.804   1.030   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.574   0.878   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.804   2.570   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      18.301   3.011   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       8.340   0.555   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      14.053   6.021   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.804   4.110   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.611   0.716   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      10.990   5.699   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      11.269   0.555   0.000  0.00  0.00           O+0
HETATM   37  H   UNK     0       9.804  -0.510   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2   28                                                            
CONECT    3   28                                                            
CONECT    4   34                                                            
CONECT    5   35                                                            
CONECT    6    1   28                                                       
CONECT    7    9   11                                                       
CONECT    8   10   12                                                       
CONECT    9    7   13                                                       
CONECT   10    8   14                                                       
CONECT   11    7   15                                                       
CONECT   12    8   16                                                       
CONECT   13    9   17                                                       
CONECT   14   10   18                                                       
CONECT   15   11   17   19                                                  
CONECT   16   12   18   29                                                  
CONECT   17   13   15   30                                                  
CONECT   18   14   16   31                                                  
CONECT   19   15   20   26                                                  
CONECT   20   19   22   23                                                  
CONECT   21   24   25   29                                                  
CONECT   22   20   24   32                                                  
CONECT   23   20   25   34                                                  
CONECT   24   21   22   35                                                  
CONECT   25   21   23   36                                                  
CONECT   26   19   28   30                                                  
CONECT   27   29   31   36   37                                             
CONECT   28    2    3    6   26                                             
CONECT   29   16   21   27   33                                             
CONECT   30   17   26                                                       
CONECT   31   18   27                                                       
CONECT   32   22                                                            
CONECT   33   29                                                            
CONECT   34    4   23                                                       
CONECT   35    5   24                                                       
CONECT   36   25   27                                                       
CONECT   37   27                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

Synonyms

Not Available

Molecular Formula

C₂₉H₂₈N₂O₅

Average Mass

484.552

Monoisotopic Mass

484.19982201

IUPAC Name

(1R,9R)-3,6-dimethoxy-5-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-8-oxa-10-azatetracyclo[7.7.0.0^{2,7}.0^{11,16}]hexadeca-2,4,6,11,13,15-hexaene-1,4-diol

Traditional Name

(1R,9R)-3,6-dimethoxy-5-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-8-oxa-10-azatetracyclo[7.7.0.0^{2,7}.0^{11,16}]hexadeca-2,4,6,11,13,15-hexaene-1,4-diol

CAS Registry Number

Not Available

SMILES

[H][C@]12NC3=CC=CC=C3[C@@]1(O)C1=C(OC)C(O)=C(C3=C(NC4=CC=CC=C34)C(C)(C)C=C)C(OC)=C1O2

InChI Identifier

InChI=1S/C29H28N2O5/c1-6-28(2,3)26-19(15-11-7-9-13-17(15)30-26)20-22(32)24(35-5)21-25(23(20)34-4)36-27-29(21,33)16-12-8-10-14-18(16)31-27/h6-14,27,30-33H,1H2,2-5H3/t27-,29-/m1/s1

InChI Key

FSNAHOOBWDWUNP-XRKRLSELSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

Indoles

Alternative Parents

Substituents

Coumaran
Dihydroindole
Indole
Anisole
Secondary aliphatic/aromatic amine
Alkyl aryl ether
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Tertiary alcohol
Pyrrole
Oxacycle
Azacycle
Secondary amine
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.01 g/L	ALOGPS
logP	5.01	ALOGPS
logP	4.81	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	9.81	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	95.97 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	139.02 m³·mol⁻¹	ChemAxon
Polarizability	51.97 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682529

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Giluterrin (MMDBc0025903)

MOL for #<Metabolite:0x00007fecf45d9600>

3D MOL for #<Metabolite:0x00007fecf45d9600>

3D SDF for #<Metabolite:0x00007fecf45d9600>

3D-SDF for #<Metabolite:0x00007fecf45d9600>

PDB for #<Metabolite:0x00007fecf45d9600>

3D PDB for #<Metabolite:0x00007fecf45d9600>

SMILES for #<Metabolite:0x00007fecf45d9600>

INCHI for #<Metabolite:0x00007fecf45d9600>

Structure for #<Metabolite:0x00007fecf45d9600>

3D Structure for #<Metabolite:0x00007fecf45d9600>