MiMeDB: Showing metabocard for Aspernigrin B (MMDBc0018424)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 08:37:15 UTC

Update Date

2022-08-31 06:43:48 UTC

Metabolite ID

MMDBc0018424

Metabolite Identification

Common Name

Aspernigrin B

Description

Aspernigrin B belongs to the class of organic compounds known as kavalactones. These are lactones, which is structurally characterized by a benzene ring and a pyranone moiety, linked to each other to form a 4-methoxy-6-(2-phenylethyl)-2H-pyran-2-one skeleton. Aspernigrin B is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152110372D          

 35 38  0  0  1  0            999 V2000
   -2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
 18 12  1  0  0  0  0
 19 10  2  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  2  0  0  0  0
 21 15  1  0  0  0  0
 21 16  2  0  0  0  0
 22 17  2  0  0  0  0
 23 13  1  6  0  0  0
 24 14  1  0  0  0  0
 24 22  1  0  0  0  0
 25 15  2  0  0  0  0
 25 23  1  0  0  0  0
 26 16  1  0  0  0  0
 27 22  1  0  0  0  0
 28 27  2  0  0  0  0
 29 17  1  0  0  0  0
 29 20  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  2  0  0  0  0
 31 26  2  0  0  0  0
 32 27  1  0  0  0  0
 33  1  1  0  0  0  0
 33 21  1  0  0  0  0
 34 25  1  0  0  0  0
 34 26  1  0  0  0  0
 23 35  1  1  0  0  0
M  END


  Mrv1652305152110372D          

 35 38  0  0  1  0            999 V2000
   -2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
 18 12  1  0  0  0  0
 19 10  2  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  2  0  0  0  0
 21 15  1  0  0  0  0
 21 16  2  0  0  0  0
 22 17  2  0  0  0  0
 23 13  1  6  0  0  0
 24 14  1  0  0  0  0
 24 22  1  0  0  0  0
 25 15  2  0  0  0  0
 25 23  1  0  0  0  0
 26 16  1  0  0  0  0
 27 22  1  0  0  0  0
 28 27  2  0  0  0  0
 29 17  1  0  0  0  0
 29 20  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  2  0  0  0  0
 31 26  2  0  0  0  0
 32 27  1  0  0  0  0
 33  1  1  0  0  0  0
 33 21  1  0  0  0  0
 34 25  1  0  0  0  0
 34 26  1  0  0  0  0
 23 35  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0018424

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(N1C=C(C(O)=N)C(=O)C=C1CC1=CC=CC=C1)C1=CC(OC)=CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C27H24N2O5/c1-33-21-15-25(34-26(31)16-21)23(13-19-10-6-3-7-11-19)29-17-22(27(28)32)24(30)14-20(29)12-18-8-4-2-5-9-18/h2-11,14-17,23H,12-13H2,1H3,(H2,28,32)/t23-/m0/s1

> <INCHI_KEY>
CPVCVIXCXKPURM-QHCPKHFHSA-N

> <FORMULA>
C27H24N2O5

> <MOLECULAR_WEIGHT>
456.498

> <EXACT_MASS>
456.168521881

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
47.9676640158896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-benzyl-1-[(1S)-1-(4-methoxy-2-oxo-2H-pyran-6-yl)-2-phenylethyl]-4-oxo-1,4-dihydropyridine-3-carboximidic acid

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
1.6766784601079345

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2002412277192205

> <JCHEM_PKA_STRONGEST_BASIC>
11.693520542947924

> <JCHEM_POLAR_SURFACE_AREA>
99.92000000000002

> <JCHEM_REFRACTIVITY>
143.0606

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-benzyl-1-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-4-oxopyridine-3-carboximidic acid

> <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      -4.001  17.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002  15.400   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0     -13.337  10.780   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      -8.002  10.780   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0     -12.003   8.470   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -9.336  16.170   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -12.003  13.090   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.001  16.170   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -8.002  13.860   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0      -5.335  12.320   0.000  0.00  0.00           H+0
CONECT    1   33                                                            
CONECT    2    4    5                                                       
CONECT    3    6    7                                                       
CONECT    4    2    8                                                       
CONECT    5    2    9                                                       
CONECT    6    3   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   18                                                       
CONECT    9    5   18                                                       
CONECT   10    6   19                                                       
CONECT   11    7   19                                                       
CONECT   12   18   20                                                       
CONECT   13   19   23                                                       
CONECT   14   20   24                                                       
CONECT   15   21   25                                                       
CONECT   16   21   26                                                       
CONECT   17   22   29                                                       
CONECT   18    8    9   12                                                  
CONECT   19   10   11   13                                                  
CONECT   20   12   14   29                                                  
CONECT   21   15   16   33                                                  
CONECT   22   17   24   27                                                  
CONECT   23   13   25   29   35                                             
CONECT   24   14   22   30                                                  
CONECT   25   15   23   34                                                  
CONECT   26   16   31   34                                                  
CONECT   27   22   28   32                                                  
CONECT   28   27                                                            
CONECT   29   17   20   23                                                  
CONECT   30   24                                                            
CONECT   31   26                                                            
CONECT   32   27                                                            
CONECT   33    1   21                                                       
CONECT   34   25   26                                                       
CONECT   35   23                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

Synonyms

Not Available

Molecular Formula

C₂₇H₂₄N₂O₅

Average Mass

456.498

Monoisotopic Mass

456.168521881

IUPAC Name

6-benzyl-1-[(1S)-1-(4-methoxy-2-oxo-2H-pyran-6-yl)-2-phenylethyl]-4-oxo-1,4-dihydropyridine-3-carboximidic acid

Traditional Name

6-benzyl-1-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-4-oxopyridine-3-carboximidic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](CC1=CC=CC=C1)(N1C=C(C(O)=N)C(=O)C=C1CC1=CC=CC=C1)C1=CC(OC)=CC(=O)O1

InChI Identifier

InChI=1S/C27H24N2O5/c1-33-21-15-25(34-26(31)16-21)23(13-19-10-6-3-7-11-19)29-17-22(27(28)32)24(30)14-20(29)12-18-8-4-2-5-9-18/h2-11,14-17,23H,12-13H2,1H3,(H2,28,32)/t23-/m0/s1

InChI Key

CPVCVIXCXKPURM-QHCPKHFHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as kavalactones. These are lactones, which is structurally characterized by a benzene ring and a pyranone moiety, linked to each other to form a 4-methoxy-6-(2-phenylethyl)-2H-pyran-2-one skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Kavalactones

Sub Class

Not Available

Direct Parent

Kavalactones

Alternative Parents

Substituents

Kavalactone
Amphetamine or derivatives
Nicotinamide
Pyridine carboxylic acid or derivatives
Alkyl aryl ether
Dihydropyridine
Pyranone
Monocyclic benzene moiety
Hydropyridine
Pyran
Pyridine
Benzenoid
Vinylogous ester
Vinylogous amide
Heteroaromatic compound
Cyclic ketone
Carboxamide group
Lactone
Primary carboxylic acid amide
Azacycle
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	3.58	ALOGPS
logP	1.68	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	-1.2	ChemAxon
pKa (Strongest Basic)	11.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	99.92 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	143.06 m³·mol⁻¹	ChemAxon
Polarizability	47.97 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	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	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)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	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

C00043300

Chemspider ID

58827508

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

126456438

PDB ID

Not Available

ChEBI ID

133847

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 Aspernigrin B (MMDBc0018424)

MOL for #<Metabolite:0x00007feca7ab76b0>

3D MOL for #<Metabolite:0x00007feca7ab76b0>

3D SDF for #<Metabolite:0x00007feca7ab76b0>

3D-SDF for #<Metabolite:0x00007feca7ab76b0>

PDB for #<Metabolite:0x00007feca7ab76b0>

3D PDB for #<Metabolite:0x00007feca7ab76b0>

SMILES for #<Metabolite:0x00007feca7ab76b0>

INCHI for #<Metabolite:0x00007feca7ab76b0>

Structure for #<Metabolite:0x00007feca7ab76b0>

3D Structure for #<Metabolite:0x00007feca7ab76b0>