MiMeDB: Showing metabocard for Asperdemin (MMDBc0002640)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-14 20:55:13 UTC

Update Date

2025-10-07 16:04:37 UTC

Metabolite ID

MMDBc0002640

Metabolite Identification

Common Name

Asperdemin

Description

Asperdemin is a meroterpenoid, a chemical class characterized by the combination of terpenoid and non-terpenoid components. This compound was identified as a metabolite from the marine-derived fungus Aspergillus versicolor, alongside two novel meroterpenoids, Asperversins A and B, which possess an unusual 5/6/6/6 ring system, as well as five new analogues. The structural complexity of meroterpenoids like asperdemin highlights their potential biological significance, particularly in the context of natural product chemistry. The diverse chemical structures within this class suggest a variety of possible bioactivities, which may be of interest for further pharmacological exploration. The discovery of asperdemin and its related compounds underscores the rich chemical diversity found in marine fungi and their potential applications in drug discovery and development (PMID:29882867 ).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142122552D          

 32 35  0  0  1  0            999 V2000
    6.3730    0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192    1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707    2.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0343    1.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185    0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724   -0.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    2.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434    2.0487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2207    1.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934    0.7759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6096   -0.1678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1232   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548    1.2758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4571   -0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299    1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    1.5488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798    0.6394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0184    2.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -0.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132   -0.7175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685   -1.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2707   -0.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    1.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    0.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320    2.8215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684    1.4123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    0.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    0.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  8  1  0  0  0  0
 17 12  1  0  0  0  0
 18 11  1  0  0  0  0
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19 17  1  0  0  0  0
 20  4  1  6  0  0  0
 20  9  1  0  0  0  0
 20 14  1  0  0  0  0
 21  5  1  6  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
 21 17  1  0  0  0  0
 12 22  1  6  0  0  0
 15 23  1  6  0  0  0
 24 16  2  0  0  0  0
 25 18  2  0  0  0  0
 26 10  1  0  0  0  0
 26 18  1  0  0  0  0
 27 13  1  0  0  0  0
 27 20  1  0  0  0  0
 28 16  1  0  0  0  0
 28 19  1  0  0  0  0
 12 29  1  1  0  0  0
 14 30  1  1  0  0  0
 15 31  1  6  0  0  0
 17 32  1  1  0  0  0
M  END


  Mrv1652305142122552D          

 32 35  0  0  1  0            999 V2000
    6.3730    0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192    1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707    2.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0343    1.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185    0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724   -0.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    2.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434    2.0487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2207    1.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934    0.7759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6096   -0.1678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1232   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548    1.2758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4571   -0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299    1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    1.5488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798    0.6394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0184    2.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -0.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132   -0.7175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685   -1.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2707   -0.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    1.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    0.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320    2.8215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684    1.4123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    0.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    0.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  8  1  0  0  0  0
 17 12  1  0  0  0  0
 18 11  1  0  0  0  0
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19 17  1  0  0  0  0
 20  4  1  6  0  0  0
 20  9  1  0  0  0  0
 20 14  1  0  0  0  0
 21  5  1  6  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
 21 17  1  0  0  0  0
 12 22  1  6  0  0  0
 15 23  1  6  0  0  0
 24 16  2  0  0  0  0
 25 18  2  0  0  0  0
 26 10  1  0  0  0  0
 26 18  1  0  0  0  0
 27 13  1  0  0  0  0
 27 20  1  0  0  0  0
 28 16  1  0  0  0  0
 28 19  1  0  0  0  0
 12 29  1  1  0  0  0
 14 30  1  1  0  0  0
 15 31  1  6  0  0  0
 17 32  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0002640

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(O)C[C@@]2(C)OC3=C(C[C@]2([H])[C@]2(C)[C@]1([H])C(C)(C)OC(=O)C[C@]2([H])O)C(=O)OC(C)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O7/c1-10-6-13-11(18(25)26-10)7-14-20(4,27-13)9-12(22)17-19(2,3)28-16(24)8-15(23)21(14,17)5/h6,12,14-15,17,22-23H,7-9H2,1-5H3/t12-,14+,15+,17+,20-,21+/m1/s1

> <INCHI_KEY>
VSZQTZRSJAGTKI-WRFKWHTOSA-N

> <FORMULA>
C21H28O7

> <MOLECULAR_WEIGHT>
392.448

> <EXACT_MASS>
392.183503242

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.12914445224684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3S,8S,9R,11R)-3,9-dihydroxy-2,7,7,11,15-pentamethyl-6,12,16-trioxatetracyclo[9.8.0.0^{2,8}.0^{13,18}]nonadeca-13(18),14-diene-5,17-dione

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
0.5470043826666668

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.915026161048925

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.244698419807534

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9111691899121537

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
101.3808

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,8S,9R,11R)-3,9-dihydroxy-2,7,7,11,15-pentamethyl-6,12,16-trioxatetracyclo[9.8.0.0^{2,8}.0^{13,18}]nonadeca-13(18),14-diene-5,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0      11.896   1.280   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.120   3.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.596   3.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.919   4.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.388   0.082   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.397   2.213   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.821   0.260   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.628  -1.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.400   4.079   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.377   1.025   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.340   0.515   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.881   3.824   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.879   1.958   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.841   1.448   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.005  -0.313   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.230  -0.359   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.342   2.381   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.320  -0.673   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.802   2.356   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.380   2.891   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.322   1.194   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.901   5.012   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.224  -1.253   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.958  -1.339   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.781  -2.115   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.839  -0.418   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.899   3.146   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.138   1.136   0.000  0.00  0.00           O+0
HETATM   29  H   UNK     0       3.420   5.267   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.861   2.636   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.785   0.627   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.697   0.983   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2   19                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   21                                                            
CONECT    6   10   13                                                       
CONECT    7   11   14                                                       
CONECT    8   15   16                                                       
CONECT    9   12   20                                                       
CONECT   10    1    6   26                                                  
CONECT   11    7   13   18                                                  
CONECT   12    9   17   22   29                                             
CONECT   13    6   11   27                                                  
CONECT   14    7   20   21   30                                             
CONECT   15    8   21   23   31                                             
CONECT   16    8   24   28                                                  
CONECT   17   12   19   21   32                                             
CONECT   18   11   25   26                                                  
CONECT   19    2    3   17   28                                             
CONECT   20    4    9   14   27                                             
CONECT   21    5   14   15   17                                             
CONECT   22   12                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   18                                                            
CONECT   26   10   18                                                       
CONECT   27   13   20                                                       
CONECT   28   16   19                                                       
CONECT   29   12                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
CONECT   32   17                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

Synonyms

Not Available

Molecular Formula

C₂₁H₂₈O₇

Average Mass

392.448

Monoisotopic Mass

392.183503242

IUPAC Name

(1R,2R,3S,8S,9R,11R)-3,9-dihydroxy-2,7,7,11,15-pentamethyl-6,12,16-trioxatetracyclo[9.8.0.0^{2,8}.0^{13,18}]nonadeca-13(18),14-diene-5,17-dione

Traditional Name

(1R,2R,3S,8S,9R,11R)-3,9-dihydroxy-2,7,7,11,15-pentamethyl-6,12,16-trioxatetracyclo[9.8.0.0^{2,8}.0^{13,18}]nonadeca-13(18),14-diene-5,17-dione

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O)C[C@@]2(C)OC3=C(C[C@]2([H])[C@]2(C)[C@]1([H])C(C)(C)OC(=O)C[C@]2([H])O)C(=O)OC(C)=C3

InChI Identifier

InChI=1S/C21H28O7/c1-10-6-13-11(18(25)26-10)7-14-20(4,27-13)9-12(22)17-19(2,3)28-16(24)8-15(23)21(14,17)5/h6,12,14-15,17,22-23H,7-9H2,1-5H3/t12-,14+,15+,17+,20-,21+/m1/s1

InChI Key

VSZQTZRSJAGTKI-WRFKWHTOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Not Available

Direct Parent

Lactones

Alternative Parents

Substituents

Caprolactone
Alkyl aryl ether
Pyranone
Oxepane
Pyran
Heteroaromatic compound
Cyclic alcohol
Vinylogous ester
Carboxylic acid ester
Secondary alcohol
Lactone
Carboxylic acid derivative
Oxacycle
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
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	0.72 g/L	ALOGPS
logP	1.47	ALOGPS
logP	0.55	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	14.24	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	101.38 m³·mol⁻¹	ChemAxon
Polarizability	41.13 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	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	2022-08-10	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)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	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

Microbial Pathways

Pathways

This table shows at most 5 pathways. For the full list of associated pathways:

See All Associated Bacterial Pathways

Name	SMPDB/PathBank	Species

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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

Other Exposures

Source Type	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

27025314

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583610

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 Asperdemin (MMDBc0002640)

MOL for #<Metabolite:0x00007f2adcaf3148>

3D MOL for #<Metabolite:0x00007f2adcaf3148>

3D SDF for #<Metabolite:0x00007f2adcaf3148>

3D-SDF for #<Metabolite:0x00007f2adcaf3148>

PDB for #<Metabolite:0x00007f2adcaf3148>

3D PDB for #<Metabolite:0x00007f2adcaf3148>

SMILES for #<Metabolite:0x00007f2adcaf3148>

INCHI for #<Metabolite:0x00007f2adcaf3148>

Structure for #<Metabolite:0x00007f2adcaf3148>

3D Structure for #<Metabolite:0x00007f2adcaf3148>