MiMeDB: Showing metabocard for Aspernolide G (MMDBc0012155)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 03:46:47 UTC

Update Date

2022-08-31 06:34:08 UTC

Metabolite ID

MMDBc0012155

Metabolite Identification

Common Name

Aspernolide G

Description

Aspernolide G belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on Aspernolide G.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152105462D          

 36 38  0  0  1  0            999 V2000
   -2.3690   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176    7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786    6.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888    3.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8124    3.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574    4.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714    4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685    5.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743    2.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193    3.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164    5.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    5.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135    6.4833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702    2.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656    7.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1282    2.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545    6.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    6.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153    3.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525    7.6485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368    2.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205    6.3118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  2  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  2  0  0  0  0
 20 13  1  0  0  0  0
 21 16  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 25 20  1  0  0  0  0
 26 14  1  1  0  0  0
 26 21  1  0  0  0  0
 26 24  1  6  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 20 29  1  6  0  0  0
 30 23  2  0  0  0  0
 31 24  2  0  0  0  0
 32 25  1  0  0  0  0
 33  4  1  0  0  0  0
 33 24  1  0  0  0  0
 34  5  1  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 35 26  1  0  0  0  0
 20 36  1  6  0  0  0
M  END


  Mrv1652305152105462D          

 36 38  0  0  1  0            999 V2000
   -2.3690   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176    7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786    6.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888    3.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8124    3.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574    4.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714    4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685    5.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743    2.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193    3.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164    5.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    5.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135    6.4833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702    2.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656    7.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1282    2.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545    6.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    6.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153    3.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525    7.6485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368    2.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205    6.3118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  2  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  2  0  0  0  0
 20 13  1  0  0  0  0
 21 16  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 25 20  1  0  0  0  0
 26 14  1  1  0  0  0
 26 21  1  0  0  0  0
 26 24  1  6  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 20 29  1  6  0  0  0
 30 23  2  0  0  0  0
 31 24  2  0  0  0  0
 32 25  1  0  0  0  0
 33  4  1  0  0  0  0
 33 24  1  0  0  0  0
 34  5  1  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 35 26  1  0  0  0  0
 20 36  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0012155

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](O)(CC1=C(O)C=CC(C[C@]2(OC(=O)C(OCC)=C2C2=CC=C(O)C=C2)C(=O)OC)=C1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O9/c1-5-34-22-21(16-7-9-18(27)10-8-16)26(24(31)33-4,35-23(22)30)14-15-6-11-19(28)17(12-15)13-20(29)25(2,3)32/h6-12,20,27-29,32H,5,13-14H2,1-4H3/t20-,26+/m0/s1

> <INCHI_KEY>
QUSUCMRGJBZSBW-RXFWQSSRSA-N

> <FORMULA>
C26H30O9

> <MOLECULAR_WEIGHT>
486.517

> <EXACT_MASS>
486.188982546

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
49.164343364296485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R)-2-({3-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-hydroxyphenyl}methyl)-4-ethoxy-3-(4-hydroxyphenyl)-5-oxo-2,5-dihydrofuran-2-carboxylate

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.9094152800000006

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.727985280970323

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.926928598295993

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0940529950743114

> <JCHEM_POLAR_SURFACE_AREA>
142.74999999999997

> <JCHEM_REFRACTIVITY>
127.57509999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R)-2-({3-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-hydroxyphenyl}methyl)-4-ethoxy-3-(4-hydroxyphenyl)-5-oxofuran-2-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      -4.422  -1.993   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.193  14.391   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.307  12.216   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.099   6.244   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.517  -0.748   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.516   7.204   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.499   5.352   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.323   2.815   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.963   5.828   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.788   3.291   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.041   8.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.053   8.029   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.608  10.638   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.499   5.419   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.023   6.884   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.179   3.846   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.577   9.493   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.108   4.797   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.071   9.813   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.132  12.102   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.714   3.370   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.238   1.905   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.698   1.905   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.438   5.419   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.162  13.247   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -9.573   5.273   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.595  11.278   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.626  12.422   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.793   0.659   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.962   6.884   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.018  14.277   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.069   5.099   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.143   0.659   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.222   3.370   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0      -5.638  11.782   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2   25                                                            
CONECT    3   25                                                            
CONECT    4   33                                                            
CONECT    5    1   34                                                       
CONECT    6   11   15                                                       
CONECT    7    9   16                                                       
CONECT    8   10   16                                                       
CONECT    9    7   18                                                       
CONECT   10    8   18                                                       
CONECT   11    6   19                                                       
CONECT   12   15   17                                                       
CONECT   13   17   20                                                       
CONECT   14   15   26                                                       
CONECT   15    6   12   14                                                  
CONECT   16    7    8   21                                                  
CONECT   17   12   13   19                                                  
CONECT   18    9   10   27                                                  
CONECT   19   11   17   28                                                  
CONECT   20   13   25   29   36                                             
CONECT   21   16   22   26                                                  
CONECT   22   21   23   34                                                  
CONECT   23   22   30   35                                                  
CONECT   24   26   31   33                                                  
CONECT   25    2    3   20   32                                             
CONECT   26   14   21   24   35                                             
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30   23                                                            
CONECT   31   24                                                            
CONECT   32   25                                                            
CONECT   33    4   24                                                       
CONECT   34    5   22                                                       
CONECT   35   23   26                                                       
CONECT   36   20                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

Synonyms

Not Available

Molecular Formula

C₂₆H₃₀O₉

Average Mass

486.517

Monoisotopic Mass

486.188982546

IUPAC Name

methyl (2R)-2-({3-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-hydroxyphenyl}methyl)-4-ethoxy-3-(4-hydroxyphenyl)-5-oxo-2,5-dihydrofuran-2-carboxylate

Traditional Name

methyl (2R)-2-({3-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-hydroxyphenyl}methyl)-4-ethoxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@](O)(CC1=C(O)C=CC(C[C@]2(OC(=O)C(OCC)=C2C2=CC=C(O)C=C2)C(=O)OC)=C1)C(C)(C)O

InChI Identifier

InChI=1S/C26H30O9/c1-5-34-22-21(16-7-9-18(27)10-8-16)26(24(31)33-4,35-23(22)30)14-15-6-11-19(28)17(12-15)13-20(29)25(2,3)32/h6-12,20,27-29,32H,5,13-14H2,1-4H3/t20-,26+/m0/s1

InChI Key

QUSUCMRGJBZSBW-RXFWQSSRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Benzenoid
Dicarboxylic acid or derivatives
2-furanone
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tertiary alcohol
Dihydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
1,2-diol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	0.013 g/L	ALOGPS
logP	2.96	ALOGPS
logP	2.91	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.93	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	127.58 m³·mol⁻¹	ChemAxon
Polarizability	49.16 Å³	ChemAxon
Number of Rings	3	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_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)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	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

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

78443453

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132556698

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 Aspernolide G (MMDBc0012155)

MOL for #<Metabolite:0x00007fdb4d4dc468>

3D MOL for #<Metabolite:0x00007fdb4d4dc468>

3D SDF for #<Metabolite:0x00007fdb4d4dc468>

3D-SDF for #<Metabolite:0x00007fdb4d4dc468>

PDB for #<Metabolite:0x00007fdb4d4dc468>

3D PDB for #<Metabolite:0x00007fdb4d4dc468>

SMILES for #<Metabolite:0x00007fdb4d4dc468>

INCHI for #<Metabolite:0x00007fdb4d4dc468>

Structure for #<Metabolite:0x00007fdb4d4dc468>

3D Structure for #<Metabolite:0x00007fdb4d4dc468>