MiMeDB: Showing metabocard for Aspernidgulene A1 (MMDBc0025673)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 15:23:53 UTC

Update Date

2022-08-31 06:50:50 UTC

Metabolite ID

MMDBc0025673

Metabolite Identification

Common Name

Aspernidgulene A1

Description

Aspernidgulene A1 belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on Aspernidgulene A1.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152117232D          

 36 37  0  0  1  0            999 V2000
   -1.1049    8.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    6.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    9.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425    6.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2492   12.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445   11.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    4.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    9.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240    8.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385   10.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240    8.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240   10.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905    7.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770    6.3152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9090   10.5369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0579    6.3152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4955   12.1446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3905    6.8001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0220    5.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965   11.2514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7340   10.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189   12.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240   11.3376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8030    5.5306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5070    4.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    9.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   11.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052   13.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    5.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320   12.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060    7.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   10.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869    7.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387   12.9685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905    5.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203   11.2946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  4  0  0  0
  9 11  1  4  0  0  0
 12 10  2  0  0  0  0
 13  1  1  4  0  0  0
 13 11  2  0  0  0  0
 14  2  1  6  0  0  0
 15  3  1  1  0  0  0
 16  4  1  6  0  0  0
 17  5  1  6  0  0  0
 18 13  1  6  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  6  0  0  0
 21 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23  6  1  6  0  0  0
 23 12  1  1  0  0  0
 23 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24  7  1  1  0  0  0
 24 16  1  0  0  0  0
 24 19  1  0  0  0  0
 25 19  2  0  0  0  0
 26 21  2  0  0  0  0
 27 21  1  0  0  0  0
 28 22  2  0  0  0  0
 24 29  1  6  0  0  0
 30 20  1  0  0  0  0
 30 22  1  0  0  0  0
 14 31  1  1  0  0  0
 15 32  1  6  0  0  0
 16 33  1  1  0  0  0
 17 34  1  1  0  0  0
 18 35  1  6  0  0  0
 20 36  1  1  0  0  0
M  END


  Mrv1652305152117232D          

 36 37  0  0  1  0            999 V2000
   -1.1049    8.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    6.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    9.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425    6.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2492   12.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445   11.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    4.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    9.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240    8.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385   10.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240    8.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240   10.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905    7.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770    6.3152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9090   10.5369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0579    6.3152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4955   12.1446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3905    6.8001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0220    5.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965   11.2514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7340   10.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189   12.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240   11.3376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8030    5.5306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5070    4.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    9.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   11.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052   13.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    5.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320   12.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060    7.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   10.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869    7.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387   12.9685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905    5.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203   11.2946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  4  0  0  0
  9 11  1  4  0  0  0
 12 10  2  0  0  0  0
 13  1  1  4  0  0  0
 13 11  2  0  0  0  0
 14  2  1  6  0  0  0
 15  3  1  1  0  0  0
 16  4  1  6  0  0  0
 17  5  1  6  0  0  0
 18 13  1  6  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  6  0  0  0
 21 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23  6  1  6  0  0  0
 23 12  1  1  0  0  0
 23 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24  7  1  1  0  0  0
 24 16  1  0  0  0  0
 24 19  1  0  0  0  0
 25 19  2  0  0  0  0
 26 21  2  0  0  0  0
 27 21  1  0  0  0  0
 28 22  2  0  0  0  0
 24 29  1  6  0  0  0
 30 20  1  0  0  0  0
 30 22  1  0  0  0  0
 14 31  1  1  0  0  0
 15 32  1  6  0  0  0
 16 33  1  1  0  0  0
 17 34  1  1  0  0  0
 18 35  1  6  0  0  0
 20 36  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0025673

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(C(O)=O)[C@]1([H])OC(=O)[C@]([H])(C)[C@@]1(C)C=CC=CC=C(C)[C@@]1([H])[C@]([H])(C)C(=O)[C@](C)(O)[C@]1([H])C

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O6/c1-13(18-14(2)19(25)24(7,29)16(18)4)11-9-8-10-12-23(6)17(5)22(28)30-20(23)15(3)21(26)27/h8-12,14-18,20,29H,1-7H3,(H,26,27)/t14-,15+,16+,17-,18-,20-,23+,24+/m0/s1

> <INCHI_KEY>
FTWALXVHOVPIMY-APCWBBGJSA-N

> <FORMULA>
C24H34O6

> <MOLECULAR_WEIGHT>
418.53

> <EXACT_MASS>
418.235538815

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
46.10562677789441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(2S,3R,4R)-3-{6-[(1R,2R,3R,5S)-3-hydroxy-2,3,5-trimethyl-4-oxocyclopentyl]hepta-1,3,5-trien-1-yl}-3,4-dimethyl-5-oxooxolan-2-yl]propanoic acid

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
4.025709478333334

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.033619234785235

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.419011073241264

> <JCHEM_PKA_STRONGEST_BASIC>
-3.658893738113827

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
116.46119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S,3R,4R)-3-{6-[(1R,2R,3R,5S)-3-hydroxy-2,3,5-trimethyl-4-oxocyclopentyl]hepta-1,3,5-trien-1-yl}-3,4-dimethyl-5-oxooxolan-2-yl]propanoic 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      -2.063  15.004   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.982  12.264   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.927  18.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.439  12.264   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.332  23.296   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.136  21.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.338   8.792   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.939  17.314   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.605  16.544   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.939  18.854   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.605  15.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.605  19.624   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.729  14.234   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.517  11.788   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.697  19.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.975  11.788   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.925  22.670   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.729  12.694   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.041  10.324   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.927  21.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.237  19.669   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.409  23.440   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.605  21.164   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.499  10.324   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.946   9.078   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.007  18.335   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.007  21.003   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.570  24.971   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -3.005  10.004   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.553  22.409   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0       0.758  13.309   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.157  19.669   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.216  13.309   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.006  24.208   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.729  11.154   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.465  21.083   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   17                                                            
CONECT    6   23                                                            
CONECT    7   24                                                            
CONECT    8    9   10                                                       
CONECT    9    8   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   23                                                       
CONECT   13    1   11   18                                                  
CONECT   14    2   18   19   31                                             
CONECT   15    3   20   21   32                                             
CONECT   16    4   18   24   33                                             
CONECT   17    5   22   23   34                                             
CONECT   18   13   14   16   35                                             
CONECT   19   14   24   25                                                  
CONECT   20   15   23   30   36                                             
CONECT   21   15   26   27                                                  
CONECT   22   17   28   30                                                  
CONECT   23    6   12   17   20                                             
CONECT   24    7   16   19   29                                             
CONECT   25   19                                                            
CONECT   26   21                                                            
CONECT   27   21                                                            
CONECT   28   22                                                            
CONECT   29   24                                                            
CONECT   30   20   22                                                       
CONECT   31   14                                                            
CONECT   32   15                                                            
CONECT   33   16                                                            
CONECT   34   17                                                            
CONECT   35   18                                                            
CONECT   36   20                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

Synonyms

Not Available

Molecular Formula

C₂₄H₃₄O₆

Average Mass

418.53

Monoisotopic Mass

418.235538815

IUPAC Name

(2R)-2-[(2S,3R,4R)-3-{6-[(1R,2R,3R,5S)-3-hydroxy-2,3,5-trimethyl-4-oxocyclopentyl]hepta-1,3,5-trien-1-yl}-3,4-dimethyl-5-oxooxolan-2-yl]propanoic acid

Traditional Name

(2R)-2-[(2S,3R,4R)-3-{6-[(1R,2R,3R,5S)-3-hydroxy-2,3,5-trimethyl-4-oxocyclopentyl]hepta-1,3,5-trien-1-yl}-3,4-dimethyl-5-oxooxolan-2-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@](C)(C(O)=O)[C@]1([H])OC(=O)[C@]([H])(C)[C@@]1(C)C=CC=CC=C(C)[C@@]1([H])[C@]([H])(C)C(=O)[C@](C)(O)[C@]1([H])C

InChI Identifier

InChI=1S/C24H34O6/c1-13(18-14(2)19(25)24(7,29)16(18)4)11-9-8-10-12-23(6)17(5)22(28)30-20(23)15(3)21(26)27/h8-12,14-18,20,29H,1-7H3,(H,26,27)/t14-,15+,16+,17-,18-,20-,23+,24+/m0/s1

InChI Key

FTWALXVHOVPIMY-APCWBBGJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Monoterpenoid
Monocyclic monoterpenoid
Gamma butyrolactone
Dicarboxylic acid or derivatives
Cyclopentanol
Acyloin
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	4.31	ALOGPS
logP	4.03	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	4.42	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	116.46 m³·mol⁻¹	ChemAxon
Polarizability	46.11 Å³	ChemAxon
Number of Rings	2	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_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)		2022-08-23	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

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682299

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 Aspernidgulene A1 (MMDBc0025673)

MOL for #<Metabolite:0x00007f46c40a7550>

3D MOL for #<Metabolite:0x00007f46c40a7550>

3D SDF for #<Metabolite:0x00007f46c40a7550>

3D-SDF for #<Metabolite:0x00007f46c40a7550>

PDB for #<Metabolite:0x00007f46c40a7550>

3D PDB for #<Metabolite:0x00007f46c40a7550>

SMILES for #<Metabolite:0x00007f46c40a7550>

INCHI for #<Metabolite:0x00007f46c40a7550>

Structure for #<Metabolite:0x00007f46c40a7550>

3D Structure for #<Metabolite:0x00007f46c40a7550>