MiMeDB: Showing metabocard for Terretonin (MMDBc0024554)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 14:21:16 UTC

Update Date

2022-12-15 22:51:45 UTC

Metabolite ID

MMDBc0024554

Metabolite Identification

Common Name

Terretonin

Description

Terretonin belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. Terretonin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152116212D          

 36 39  0  0  1  0            999 V2000
    1.5246   -1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    1.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731    1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2546   -0.2111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3347    0.7243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8748    0.1007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1154    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    2.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293    1.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452   -0.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244    0.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 12  1  2  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 15 14  2  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22  4  1  1  0  0  0
 22 10  1  0  0  0  0
 22 15  1  0  0  0  0
 23  5  1  1  0  0  0
 23 12  1  0  0  0  0
 23 16  1  0  0  0  0
 23 19  1  0  0  0  0
 24  6  1  1  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25  7  1  1  0  0  0
 25 19  1  0  0  0  0
 25 20  1  6  0  0  0
 26 11  1  0  0  0  0
 26 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 13  2  0  0  0  0
 28 14  1  0  0  0  0
 29 17  2  0  0  0  0
 30 18  2  0  0  0  0
 31 19  2  0  0  0  0
 32 20  2  0  0  0  0
 26 33  1  6  0  0  0
 34  8  1  0  0  0  0
 34 20  1  0  0  0  0
 35 18  1  0  0  0  0
 35 25  1  0  0  0  0
 16 36  1  6  0  0  0
M  END


  Mrv1652305152116212D          

 36 39  0  0  1  0            999 V2000
    1.5246   -1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    1.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731    1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2546   -0.2111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3347    0.7243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8748    0.1007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1154    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    2.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293    1.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452   -0.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244    0.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 12  1  2  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 15 14  2  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22  4  1  1  0  0  0
 22 10  1  0  0  0  0
 22 15  1  0  0  0  0
 23  5  1  1  0  0  0
 23 12  1  0  0  0  0
 23 16  1  0  0  0  0
 23 19  1  0  0  0  0
 24  6  1  1  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25  7  1  1  0  0  0
 25 19  1  0  0  0  0
 25 20  1  6  0  0  0
 26 11  1  0  0  0  0
 26 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 13  2  0  0  0  0
 28 14  1  0  0  0  0
 29 17  2  0  0  0  0
 30 18  2  0  0  0  0
 31 19  2  0  0  0  0
 32 20  2  0  0  0  0
 26 33  1  6  0  0  0
 34  8  1  0  0  0  0
 34 20  1  0  0  0  0
 35 18  1  0  0  0  0
 35 25  1  0  0  0  0
 16 36  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0024554

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@@]1(C)C(=C)C[C@]1(O)[C@@]3(C)CCC(=O)C(C)(C)C3=C(O)C(=O)[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O9/c1-12-11-26(33)22(4)10-9-13(27)21(2,3)15(22)14(28)17(29)24(26,6)16-18(30)35-25(7,20(32)34-8)19(31)23(12,16)5/h16,28,33H,1,9-11H2,2-8H3/t16-,22+,23+,24-,25-,26+/m1/s1

> <INCHI_KEY>
CYHGEJACRPDZDP-IKNWHQMFSA-N

> <FORMULA>
C26H32O9

> <MOLECULAR_WEIGHT>
488.533

> <EXACT_MASS>
488.20463261

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
49.733539477148426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,2R,5R,7R,10S,11S)-10,17-dihydroxy-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14,18-tetraoxo-4-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadec-16-ene-5-carboxylate

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
2.641723831

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.83432498683078

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.38130653900071

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3861274088678357

> <JCHEM_POLAR_SURFACE_AREA>
144.26999999999998

> <JCHEM_REFRACTIVITY>
122.65899999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,2R,5R,7R,10S,11S)-10,17-dihydroxy-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14,18-tetraoxo-4-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadec-16-ene-5-carboxylate

> <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       2.846  -3.013   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.346   3.664   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.216   3.016   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.375  -0.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.838  -1.849   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.350   2.516   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.150  -0.716   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.191   1.186   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.399  -0.394   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.887  -0.685   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.862  -1.267   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.350  -1.558   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.903   1.061   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.375   3.098   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.383   1.934   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.846   1.061   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.838   2.225   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.830  -0.685   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.524   1.228   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.895   2.225   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.879   0.479   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.342  -0.394   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.358   1.352   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.179   0.479   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.366   0.188   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.415   1.352   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.879   4.553   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.854   3.971   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.342   3.680   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.326  -2.140   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.548   2.768   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.498  -1.346   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.846   0.437   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.326   1.934   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
CONECT    1   12                                                            
CONECT    2   21                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6   24                                                            
CONECT    7   25                                                            
CONECT    8   34                                                            
CONECT    9   10   13                                                       
CONECT   10    9   22                                                       
CONECT   11   12   26                                                       
CONECT   12    1   11   23                                                  
CONECT   13    9   21   27                                                  
CONECT   14   15   17   28                                                  
CONECT   15   14   21   22                                                  
CONECT   16   18   23   24   36                                             
CONECT   17   14   24   29                                                  
CONECT   18   16   30   35                                                  
CONECT   19   23   25   31                                                  
CONECT   20   25   32   34                                                  
CONECT   21    2    3   13   15                                             
CONECT   22    4   10   15   26                                             
CONECT   23    5   12   16   19                                             
CONECT   24    6   16   17   26                                             
CONECT   25    7   19   20   35                                             
CONECT   26   11   22   24   33                                             
CONECT   27   13                                                            
CONECT   28   14                                                            
CONECT   29   17                                                            
CONECT   30   18                                                            
CONECT   31   19                                                            
CONECT   32   20                                                            
CONECT   33   26                                                            
CONECT   34    8   20                                                       
CONECT   35   18   25                                                       
CONECT   36   16                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

Synonyms

Not Available

Molecular Formula

C₂₆H₃₂O₉

Average Mass

488.533

Monoisotopic Mass

488.20463261

IUPAC Name

methyl (1S,2R,5R,7R,10S,11S)-10,17-dihydroxy-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14,18-tetraoxo-4-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadec-16-ene-5-carboxylate

Traditional Name

methyl (1S,2R,5R,7R,10S,11S)-10,17-dihydroxy-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14,18-tetraoxo-4-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadec-16-ene-5-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@@]12C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@@]1(C)C(=C)C[C@]1(O)[C@@]3(C)CCC(=O)C(C)(C)C3=C(O)C(=O)[C@@]21C

InChI Identifier

InChI=1S/C26H32O9/c1-12-11-26(33)22(4)10-9-13(27)21(2,3)15(22)14(28)17(29)24(26,6)16-18(30)35-25(7,20(32)34-8)19(31)23(12,16)5/h16,28,33H,1,9-11H2,2-8H3/t16-,22+,23+,24-,25-,26+/m1/s1

InChI Key

CYHGEJACRPDZDP-IKNWHQMFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
18-oxosteroid
Hydroxysteroid
17-oxosteroid
Oxosteroid
6-hydroxysteroid
Naphthopyran
Naphthalene
Alpha-acyloxy ketone
Delta_valerolactone
Delta valerolactone
Cyclohexenone
Pyran
Oxane
Dicarboxylic acid or derivatives
Methyl ester
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Lactone
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Oxacycle
Enol
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.065 g/L	ALOGPS
logP	2.12	ALOGPS
logP	2.64	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	8.38	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	144.27 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	122.66 m³·mol⁻¹	ChemAxon
Polarizability	49.73 Å³	ChemAxon
Number of Rings	4	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_2_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

17325509

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16196970

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 Terretonin (MMDBc0024554)

MOL for #<Metabolite:0x00007fecd80196a0>

3D MOL for #<Metabolite:0x00007fecd80196a0>

3D SDF for #<Metabolite:0x00007fecd80196a0>

3D-SDF for #<Metabolite:0x00007fecd80196a0>

PDB for #<Metabolite:0x00007fecd80196a0>

3D PDB for #<Metabolite:0x00007fecd80196a0>

SMILES for #<Metabolite:0x00007fecd80196a0>

INCHI for #<Metabolite:0x00007fecd80196a0>

Structure for #<Metabolite:0x00007fecd80196a0>

3D Structure for #<Metabolite:0x00007fecd80196a0>