MiMeDB: Showing metabocard for 12Î²-hydroxy-13Î±-methoxyverruculogen TR-2 (MMDBc0018113)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 08:21:32 UTC

Update Date

2022-08-31 06:43:24 UTC

Metabolite ID

MMDBc0018113

Metabolite Identification

Common Name

12Î²-hydroxy-13Î±-methoxyverruculogen TR-2

Description

Cyclotryprostatin E belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. Based on a literature review very few articles have been published on Cyclotryprostatin E.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152110212D          

 35 39  0  0  1  0            999 V2000
    3.0866   -0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273   -0.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    3.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391    4.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352    2.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893    3.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651    3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265    2.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700    2.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    2.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023    2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407    2.2684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9179    1.5429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8078    2.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    3.1746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5047    1.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492    3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947    2.8726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4238    1.4766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    3.0843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    2.0567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    0.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714    4.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549    0.8586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    3.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942    2.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846    3.9905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476    1.4697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    1.0291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301    3.4767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15  6  1  0  0  0  0
 16 11  1  6  0  0  0
 17 13  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 11  1  0  0  0  0
 23 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 14  1  0  0  0  0
 24 18  1  0  0  0  0
 25  9  1  0  0  0  0
 25 15  1  0  0  0  0
 25 21  1  0  0  0  0
 26 16  1  0  0  0  0
 26 20  1  0  0  0  0
 26 23  1  0  0  0  0
 27 20  2  0  0  0  0
 28 21  2  0  0  0  0
 29 22  1  0  0  0  0
 23 30  1  6  0  0  0
 31  3  1  0  0  0  0
 31 12  1  0  0  0  0
 32  4  1  0  0  0  0
 19 32  1  1  0  0  0
 15 33  1  1  0  0  0
 16 34  1  1  0  0  0
 19 35  1  6  0  0  0
M  END


  Mrv1652305152110212D          

 35 39  0  0  1  0            999 V2000
    3.0866   -0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273   -0.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    3.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391    4.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352    2.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893    3.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651    3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265    2.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700    2.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    2.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023    2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407    2.2684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9179    1.5429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8078    2.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    3.1746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5047    1.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492    3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947    2.8726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4238    1.4766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    3.0843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    2.0567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    0.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714    4.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549    0.8586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    3.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942    2.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846    3.9905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476    1.4697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    1.0291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301    3.4767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15  6  1  0  0  0  0
 16 11  1  6  0  0  0
 17 13  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 11  1  0  0  0  0
 23 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 14  1  0  0  0  0
 24 18  1  0  0  0  0
 25  9  1  0  0  0  0
 25 15  1  0  0  0  0
 25 21  1  0  0  0  0
 26 16  1  0  0  0  0
 26 20  1  0  0  0  0
 26 23  1  0  0  0  0
 27 20  2  0  0  0  0
 28 21  2  0  0  0  0
 29 22  1  0  0  0  0
 23 30  1  6  0  0  0
 31  3  1  0  0  0  0
 31 12  1  0  0  0  0
 32  4  1  0  0  0  0
 19 32  1  1  0  0  0
 15 33  1  1  0  0  0
 16 34  1  1  0  0  0
 19 35  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0018113

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@]1(O)N(C2=O)[C@@]([H])(CC(C)(C)O)C2=C(C3=C(N2)C=C(OC)C=C3)[C@]1([H])OC

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N3O6/c1-22(2,29)11-16-18-17(13-8-7-12(31-3)10-14(13)24-18)19(32-4)23(30)21(28)25-9-5-6-15(25)20(27)26(16)23/h7-8,10,15-16,19,24,29-30H,5-6,9,11H2,1-4H3/t15-,16-,19-,23-/m0/s1

> <INCHI_KEY>
IQQGHQDLZFLSGU-YZQOHXRLSA-N

> <FORMULA>
C23H29N3O6

> <MOLECULAR_WEIGHT>
443.5

> <EXACT_MASS>
443.205635666

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
47.10337836939986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,12S,15S)-1-hydroxy-12-(2-hydroxy-2-methylpropyl)-2,7-dimethoxy-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4(9),5,7-tetraene-14,20-dione

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
0.5053611913333338

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.69454574020828

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.13065262959172

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6541681994335047

> <JCHEM_POLAR_SURFACE_AREA>
115.33000000000001

> <JCHEM_REFRACTIVITY>
115.16740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,12S,15S)-1-hydroxy-12-(2-hydroxy-2-methylpropyl)-2,7-dimethoxy-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4(9),5,7-tetraene-14,20-dione

> <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       5.762  -0.561   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.598  -0.807   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.204   6.316   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.060   8.408   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.492   5.347   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.782   3.981   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.127   6.451   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.588   6.519   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.413   6.445   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.009   3.787   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.352   1.357   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.837   5.085   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.760   5.221   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.471   3.854   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.263   4.234   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.580   2.880   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.241   4.967   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.013   3.444   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.036   5.926   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.942   3.275   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.398   6.321   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.557   0.398   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.603   5.362   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       6.391   2.756   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      -0.035   5.757   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       2.375   3.839   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       0.714   1.752   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.627   7.844   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.516   1.603   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.832   6.885   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      11.376   5.017   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.265   7.449   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0      -0.649   2.743   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.785   1.921   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.469   6.490   0.000  0.00  0.00           H+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3   31                                                            
CONECT    4   32                                                            
CONECT    5    6    9                                                       
CONECT    6    5   15                                                       
CONECT    7    8   12                                                       
CONECT    8    7   13                                                       
CONECT    9    5   25                                                       
CONECT   10   12   14                                                       
CONECT   11   16   22                                                       
CONECT   12    7   10   31                                                  
CONECT   13    8   14   17                                                  
CONECT   14   10   13   24                                                  
CONECT   15    6   20   25   33                                             
CONECT   16   11   18   26   34                                             
CONECT   17   13   18   19                                                  
CONECT   18   16   17   24                                                  
CONECT   19   17   23   32   35                                             
CONECT   20   15   26   27                                                  
CONECT   21   23   25   28                                                  
CONECT   22    1    2   11   29                                             
CONECT   23   19   21   26   30                                             
CONECT   24   14   18                                                       
CONECT   25    9   15   21                                                  
CONECT   26   16   20   23                                                  
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29   22                                                            
CONECT   30   23                                                            
CONECT   31    3   12                                                       
CONECT   32    4   19                                                       
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   19                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

Synonyms

Not Available

Molecular Formula

C₂₃H₂₉N₃O₆

Average Mass

443.5

Monoisotopic Mass

443.205635666

IUPAC Name

(1S,2S,12S,15S)-1-hydroxy-12-(2-hydroxy-2-methylpropyl)-2,7-dimethoxy-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4(9),5,7-tetraene-14,20-dione

Traditional Name

(1S,2S,12S,15S)-1-hydroxy-12-(2-hydroxy-2-methylpropyl)-2,7-dimethoxy-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4(9),5,7-tetraene-14,20-dione

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCCN1C(=O)[C@]1(O)N(C2=O)[C@@]([H])(CC(C)(C)O)C2=C(C3=C(N2)C=C(OC)C=C3)[C@]1([H])OC

InChI Identifier

InChI=1S/C23H29N3O6/c1-22(2,29)11-16-18-17(13-8-7-12(31-3)10-14(13)24-18)19(32-4)23(30)21(28)25-9-5-6-15(25)20(27)26(16)23/h7-8,10,15-16,19,24,29-30H,5-6,9,11H2,1-4H3/t15-,16-,19-,23-/m0/s1

InChI Key

IQQGHQDLZFLSGU-YZQOHXRLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Beta-carboline
Alpha-amino acid or derivatives
3-alkylindole
Indole
Dioxopiperazine
Anisole
2,5-dioxopiperazine
Phenol ether
Alkyl aryl ether
N-alkylpiperazine
1,4-diazinane
Benzenoid
Piperazine
Pyrrolidine
Pyrrole
Heteroaromatic compound
Tertiary alcohol
Tertiary carboxylic acid amide
Lactam
Amino acid or derivatives
Carboxamide group
Tertiary amine
Dialkyl ether
Carboxylic acid derivative
Azacycle
Ether
Alkanolamine
Alcohol
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Amine
Organic oxide
Organic oxygen compound
Organic nitrogen compound
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	3.31 g/L	ALOGPS
logP	1.13	ALOGPS
logP	0.51	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	10.13	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	115.33 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	115.17 m³·mol⁻¹	ChemAxon
Polarizability	47.1 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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_2_2) - 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
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	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	2	Human feces; Human sputum; Human	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

C00052614

Chemspider ID

29214766

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56954715

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 12Î²-hydroxy-13Î±-methoxyverruculogen TR-2 (MMDBc0018113)

MOL for #<Metabolite:0x00007fecae9cdc70>

3D MOL for #<Metabolite:0x00007fecae9cdc70>

3D SDF for #<Metabolite:0x00007fecae9cdc70>

3D-SDF for #<Metabolite:0x00007fecae9cdc70>

PDB for #<Metabolite:0x00007fecae9cdc70>

3D PDB for #<Metabolite:0x00007fecae9cdc70>

SMILES for #<Metabolite:0x00007fecae9cdc70>

INCHI for #<Metabolite:0x00007fecae9cdc70>

Structure for #<Metabolite:0x00007fecae9cdc70>

3D Structure for #<Metabolite:0x00007fecae9cdc70>