MiMeDB: Showing metabocard for 6beta,7alpha-dihydroxy-14-p-nitrobenzoylconfertifolin (MMDBc0013270)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 04:36:42 UTC

Update Date

2022-08-31 06:35:48 UTC

Metabolite ID

MMDBc0013270

Metabolite Identification

Common Name

6beta,7alpha-dihydroxy-14-p-nitrobenzoylconfertifolin

Description

6beta,7alpha-dihydroxy-14-p-nitrobenzoylconfertifolin belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 6beta,7alpha-dihydroxy-14-p-nitrobenzoylconfertifolin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152106362D          

 34 37  0  0  1  0            999 V2000
   -0.2214    3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9846    2.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008    1.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6329    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490    0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    1.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900    0.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818    0.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560    2.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186    1.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    0.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838    2.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    3.0267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8692    3.0525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4346    2.3512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5703    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900    2.3770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8246    1.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1633    0.4380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284    3.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792    3.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882    3.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151    2.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0455   -0.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9294    0.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456    1.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043    2.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184    3.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038    3.7537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    3.0782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 20 15  1  0  0  0  0
 21  1  1  1  0  0  0
 21  8  1  0  0  0  0
 21 11  1  6  0  0  0
 21 18  1  0  0  0  0
 22  2  1  6  0  0  0
 22  9  1  0  0  0  0
 22 14  1  0  0  0  0
 22 18  1  0  0  0  0
 23 13  1  0  0  0  0
 16 24  1  1  0  0  0
 17 25  1  6  0  0  0
 26 19  2  0  0  0  0
 27 20  2  0  0  0  0
 28 23  2  0  0  0  0
 29 23  2  0  0  0  0
 30 10  1  0  0  0  0
 30 20  1  0  0  0  0
 31 11  1  0  0  0  0
 31 19  1  0  0  0  0
 16 32  1  6  0  0  0
 17 33  1  1  0  0  0
 18 34  1  1  0  0  0
M  END


  Mrv1652305152106362D          

 34 37  0  0  1  0            999 V2000
   -0.2214    3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9846    2.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008    1.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6329    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490    0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    1.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900    0.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818    0.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560    2.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186    1.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    0.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838    2.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    3.0267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8692    3.0525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4346    2.3512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5703    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900    2.3770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8246    1.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1633    0.4380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284    3.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792    3.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882    3.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151    2.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0455   -0.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9294    0.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456    1.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043    2.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184    3.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038    3.7537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    3.0782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 20 15  1  0  0  0  0
 21  1  1  1  0  0  0
 21  8  1  0  0  0  0
 21 11  1  6  0  0  0
 21 18  1  0  0  0  0
 22  2  1  6  0  0  0
 22  9  1  0  0  0  0
 22 14  1  0  0  0  0
 22 18  1  0  0  0  0
 23 13  1  0  0  0  0
 16 24  1  1  0  0  0
 17 25  1  6  0  0  0
 26 19  2  0  0  0  0
 27 20  2  0  0  0  0
 28 23  2  0  0  0  0
 29 23  2  0  0  0  0
 30 10  1  0  0  0  0
 30 20  1  0  0  0  0
 31 11  1  0  0  0  0
 31 19  1  0  0  0  0
 16 32  1  6  0  0  0
 17 33  1  1  0  0  0
 18 34  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0013270

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(O)C2=C(COC2=O)[C@@]2(C)CCC[C@](C)(COC(=O)C3=CC=C(C=C3)N(=O)=O)[C@]2([H])[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C22H25NO8/c1-21(11-31-19(26)12-4-6-13(7-5-12)23(28)29)8-3-9-22(2)14-10-30-20(27)15(14)16(24)17(25)18(21)22/h4-7,16-18,24-25H,3,8-11H2,1-2H3/t16-,17+,18-,21+,22+/m0/s1

> <INCHI_KEY>
FUQHSLBVVLYMCI-PEVTXAFISA-N

> <FORMULA>
C22H25NO8

> <MOLECULAR_WEIGHT>
431.441

> <EXACT_MASS>
431.158016769

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
43.444784426453154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(4S,5S,5aR,6S,9aS)-4,5-dihydroxy-6,9a-dimethyl-3-oxo-1H,3H,4H,5H,5aH,6H,7H,8H,9H,9aH-naphtho[1,2-c]furan-6-yl]methyl 4-nitrobenzoate

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.4142536706666666

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.427270727101881

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.701154849123565

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3134796800791158

> <JCHEM_POLAR_SURFACE_AREA>
138.87999999999997

> <JCHEM_REFRACTIVITY>
109.00349999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4S,5S,5aR,6S,9aS)-4,5-dihydroxy-6,9a-dimethyl-3-oxo-1H,4H,5H,5aH,7H,8H,9H-naphtho[1,2-c]furan-6-yl]methyl 4-nitrobenzoate

> <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      -0.413   5.945   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.267   1.675   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.811   1.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.438   4.247   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.788   2.151   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.648   3.294   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.998   1.198   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.539   3.128   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.728   1.723   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.073   1.808   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.158   5.009   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.008   3.675   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.428   1.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.078   2.984   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.890   4.293   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.162   5.650   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.623   5.698   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.811   4.389   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.798   4.628   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.385   3.926   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.728   4.437   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.539   3.032   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -9.638   0.818   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       3.973   6.959   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.895   7.055   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.018   6.152   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.561   4.920   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -9.418  -0.707   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -11.068   1.389   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.498   2.390   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.368   4.056   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0       4.701   5.602   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.434   7.007   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.083   5.746   0.000  0.00  0.00           H+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3    8    9                                                       
CONECT    4    6   12                                                       
CONECT    5    7   12                                                       
CONECT    6    4   13                                                       
CONECT    7    5   13                                                       
CONECT    8    3   21                                                       
CONECT    9    3   22                                                       
CONECT   10   14   30                                                       
CONECT   11   21   31                                                       
CONECT   12    4    5   19                                                  
CONECT   13    6    7   23                                                  
CONECT   14   10   15   22                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   24   32                                             
CONECT   17   16   18   25   33                                             
CONECT   18   17   21   22   34                                             
CONECT   19   12   26   31                                                  
CONECT   20   15   27   30                                                  
CONECT   21    1    8   11   18                                             
CONECT   22    2    9   14   18                                             
CONECT   23   13   28   29                                                  
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   23                                                            
CONECT   29   23                                                            
CONECT   30   10   20                                                       
CONECT   31   11   19                                                       
CONECT   32   16                                                            
CONECT   33   17                                                            
CONECT   34   18                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

Synonyms

Value	Source
6b,7a-Dihydroxy-14-p-nitrobenzoylconfertifolin	Generator
6Β,7α-dihydroxy-14-p-nitrobenzoylconfertifolin	Generator

Molecular Formula

C₂₂H₂₅NO₈

Average Mass

431.441

Monoisotopic Mass

431.158016769

IUPAC Name

[(4S,5S,5aR,6S,9aS)-4,5-dihydroxy-6,9a-dimethyl-3-oxo-1H,3H,4H,5H,5aH,6H,7H,8H,9H,9aH-naphtho[1,2-c]furan-6-yl]methyl 4-nitrobenzoate

Traditional Name

[(4S,5S,5aR,6S,9aS)-4,5-dihydroxy-6,9a-dimethyl-3-oxo-1H,4H,5H,5aH,7H,8H,9H-naphtho[1,2-c]furan-6-yl]methyl 4-nitrobenzoate

CAS Registry Number

Not Available

SMILES

[H][C@]1(O)C2=C(COC2=O)[C@@]2(C)CCC[C@](C)(COC(=O)C3=CC=C(C=C3)N(=O)=O)[C@]2([H])[C@]1([H])O

InChI Identifier

InChI=1S/C22H25NO8/c1-21(11-31-19(26)12-4-6-13(7-5-12)23(28)29)8-3-9-22(2)14-10-30-20(27)15(14)16(24)17(25)18(21)22/h4-7,16-18,24-25H,3,8-11H2,1-2H3/t16-,17+,18-,21+,22+/m0/s1

InChI Key

FUQHSLBVVLYMCI-PEVTXAFISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Nitrobenzoate
Benzoate ester
Nitrobenzene
Benzoic acid or derivatives
Nitroaromatic compound
Benzoyl
2-furanone
Benzenoid
Monocyclic benzene moiety
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Secondary alcohol
C-nitro compound
Organic nitro compound
1,2-diol
Oxacycle
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic oxoazanium
Alcohol
Carbonyl group
Organic salt
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Organooxygen compound
Organonitrogen 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	0.053 g/L	ALOGPS
logP	2.16	ALOGPS
logP	2.41	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.7	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	138.88 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	109 m³·mol⁻¹	ChemAxon
Polarizability	43.44 Å³	ChemAxon
Number of Rings	4	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	Deposition Date	View
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

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

10253256

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15839565

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 6beta,7alpha-dihydroxy-14-p-nitrobenzoylconfertifolin (MMDBc0013270)

MOL for #<Metabolite:0x0000559d036dc068>

3D MOL for #<Metabolite:0x0000559d036dc068>

3D SDF for #<Metabolite:0x0000559d036dc068>

3D-SDF for #<Metabolite:0x0000559d036dc068>

PDB for #<Metabolite:0x0000559d036dc068>

3D PDB for #<Metabolite:0x0000559d036dc068>

SMILES for #<Metabolite:0x0000559d036dc068>

INCHI for #<Metabolite:0x0000559d036dc068>

Structure for #<Metabolite:0x0000559d036dc068>

3D Structure for #<Metabolite:0x0000559d036dc068>