MiMeDB: Showing metabocard for Pennicitrinone D (MMDBc0018564)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 08:45:03 UTC

Update Date

2025-10-07 16:06:51 UTC

Metabolite ID

MMDBc0018564

Metabolite Identification

Common Name

Pennicitrinone D

Description

Pennicitrinone D is a citrinin dimer, a member of the chemical class of polyketides produced by fungi. This compound is derived from the halotolerant fungus Penicillium notatum B-52, highlighting its unique biosynthetic pathways that involve the condensation of citrinin units. The chemical structure of Pennicitrinone D features a complex arrangement of carbon rings and functional groups characteristic of polyketides, contributing to its potential bioactivity. In terms of biological pathways, Pennicitrinone D is associated with the secondary metabolite synthesis pathways in fungi, which are crucial for the organism's adaptation to environmental stresses, such as salinity. The production of such metabolites often plays a role in the organism's survival by providing competitive advantages against other microorganisms. The elucidation of its structure and biosynthetic origin not only enhances our understanding of fungal metabolism but also opens avenues for exploring its potential applications in biotechnology and pharmacology (PMID:19282879 ).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152110452D          

 32 36  0  0  1  0            999 V2000
   -1.3049   -2.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116   -1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364   -2.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924   -3.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986    0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414   -1.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   -0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991   -2.3977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8058   -1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802   -2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571   -3.0070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1893   -0.3519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5562   -0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058   -0.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496   -1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -1.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -1.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744   -2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124   -2.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678   -1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736   -0.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811   -1.1717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1124    0.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249   -3.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869   -0.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629   -2.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811   -0.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -0.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487   -3.1841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -3.6163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9615   -0.6422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  6  0  0  0
 11  8  1  0  0  0  0
 12  5  1  6  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 18 10  2  0  0  0  0
 19 10  1  0  0  0  0
 19 17  2  0  0  0  0
 20 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  2  0  0  0  0
 23  6  1  1  0  0  0
 23 12  1  0  0  0  0
 23 18  1  0  0  0  0
 24 13  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  6  0  0  0
 27 11  1  0  0  0  0
 27 20  1  0  0  0  0
 28 12  1  0  0  0  0
 28 22  1  0  0  0  0
 29 14  1  0  0  0  0
 29 21  1  0  0  0  0
  8 30  1  6  0  0  0
 11 31  1  1  0  0  0
 12 32  1  1  0  0  0
M  END


  Mrv1652305152110452D          

 32 36  0  0  1  0            999 V2000
   -1.3049   -2.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116   -1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364   -2.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924   -3.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986    0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414   -1.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   -0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991   -2.3977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8058   -1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802   -2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571   -3.0070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1893   -0.3519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5562   -0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058   -0.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496   -1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -1.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -1.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744   -2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124   -2.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678   -1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736   -0.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811   -1.1717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1124    0.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249   -3.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869   -0.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629   -2.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811   -0.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -0.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487   -3.1841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -3.6163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9615   -0.6422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  6  0  0  0
 11  8  1  0  0  0  0
 12  5  1  6  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 18 10  2  0  0  0  0
 19 10  1  0  0  0  0
 19 17  2  0  0  0  0
 20 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  2  0  0  0  0
 23  6  1  1  0  0  0
 23 12  1  0  0  0  0
 23 18  1  0  0  0  0
 24 13  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  6  0  0  0
 27 11  1  0  0  0  0
 27 20  1  0  0  0  0
 28 12  1  0  0  0  0
 28 22  1  0  0  0  0
 29 14  1  0  0  0  0
 29 21  1  0  0  0  0
  8 30  1  6  0  0  0
 11 31  1  1  0  0  0
 12 32  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0018564

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(C)OC2=C3OC4=CC(=O)C(C)=C5C4=C(O[C@]([H])(C)[C@@]5([H])C)C3=C(O)C(C)=C2[C@@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O6/c1-8-11(4)27-20-16-14(7-13(24)9(2)15(8)16)29-21-17(20)19(25)10(3)18-22(21)28-12(5)23(18,6)26/h7-8,11-12,25-26H,1-6H3/t8-,11-,12-,23+/m1/s1

> <INCHI_KEY>
CRSYXEQNEAGMIY-JYUKFHQISA-N

> <FORMULA>
C23H24O6

> <MOLECULAR_WEIGHT>
396.439

> <EXACT_MASS>
396.157288493

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.12734202565311

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R,7R,17S,18R)-3,6-dihydroxy-4,6,7,15,17,18-hexamethyl-8,11,19-trioxapentacyclo[10.7.1.0^{2,10}.0^{5,9}.0^{16,20}]icosa-1(20),2(10),3,5(9),12,15-hexaen-14-one

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
2.4022160266666672

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.15171328721609

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.5097026706133905

> <JCHEM_PKA_STRONGEST_BASIC>
2.0744561979869567

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
110.12360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,7R,17S,18R)-3,6-dihydroxy-4,6,7,15,17,18-hexamethyl-8,11,19-trioxapentacyclo[10.7.1.0^{2,10}.0^{5,9}.0^{16,20}]icosa-1(20),2(10),3,5(9),12,15-hexaen-14-one

> <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      -2.436  -4.806   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.008  -2.201   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.161  -5.428   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.359  -7.081   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.957   0.381   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.477  -3.649   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.466  -0.072   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.932  -4.476   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.504  -1.870   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.123  -4.291   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.107  -5.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.820  -0.657   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.038  -0.403   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.504  -1.210   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.466  -3.008   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.038  -2.677   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.581  -3.484   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.589  -2.823   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.619  -4.622   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.077  -3.815   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.047  -2.016   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.551  -1.686   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.991  -2.187   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.077   0.735   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.153  -6.089   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.496  -1.857   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.611  -5.283   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.311  -0.347   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.008  -0.879   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0      -1.398  -5.944   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.145  -6.750   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       9.261  -1.199   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   11                                                            
CONECT    5   12                                                            
CONECT    6   23                                                            
CONECT    7   13   14                                                       
CONECT    8    1   11   15   30                                             
CONECT    9    2   13   15                                                  
CONECT   10    3   18   19                                                  
CONECT   11    4    8   27   31                                             
CONECT   12    5   23   28   32                                             
CONECT   13    7    9   24                                                  
CONECT   14    7   16   29                                                  
CONECT   15    8    9   16                                                  
CONECT   16   14   15   20                                                  
CONECT   17   19   20   21                                                  
CONECT   18   10   22   23                                                  
CONECT   19   10   17   25                                                  
CONECT   20   16   17   27                                                  
CONECT   21   17   22   29                                                  
CONECT   22   18   21   28                                                  
CONECT   23    6   12   18   26                                             
CONECT   24   13                                                            
CONECT   25   19                                                            
CONECT   26   23                                                            
CONECT   27   11   20                                                       
CONECT   28   12   22                                                       
CONECT   29   14   21                                                       
CONECT   30    8                                                            
CONECT   31   11                                                            
CONECT   32   12                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

Synonyms

Not Available

Molecular Formula

C₂₃H₂₄O₆

Average Mass

396.439

Monoisotopic Mass

396.157288493

IUPAC Name

(6R,7R,17S,18R)-3,6-dihydroxy-4,6,7,15,17,18-hexamethyl-8,11,19-trioxapentacyclo[10.7.1.0^{2,10}.0^{5,9}.0^{16,20}]icosa-1(20),2(10),3,5(9),12,15-hexaen-14-one

Traditional Name

(6R,7R,17S,18R)-3,6-dihydroxy-4,6,7,15,17,18-hexamethyl-8,11,19-trioxapentacyclo[10.7.1.0^{2,10}.0^{5,9}.0^{16,20}]icosa-1(20),2(10),3,5(9),12,15-hexaen-14-one

CAS Registry Number

Not Available

SMILES

[H][C@]1(C)OC2=C3OC4=CC(=O)C(C)=C5C4=C(O[C@]([H])(C)[C@@]5([H])C)C3=C(O)C(C)=C2[C@@]1(C)O

InChI Identifier

InChI=1S/C23H24O6/c1-8-11(4)27-20-16-14(7-13(24)9(2)15(8)16)29-21-17(20)19(25)10(3)18-22(21)28-12(5)23(18,6)26/h7-8,11-12,25-26H,1-6H3/t8-,11-,12-,23+/m1/s1

InChI Key

CRSYXEQNEAGMIY-JYUKFHQISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
2-benzopyran
Coumaran
Alkyl aryl ether
Phenol
Benzenoid
Tertiary alcohol
Heteroaromatic compound
Cyclic ketone
Ether
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organooxygen 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	0.045 g/L	ALOGPS
logP	3.25	ALOGPS
logP	2.4	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	6.51	ChemAxon
pKa (Strongest Basic)	2.07	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	110.12 m³·mol⁻¹	ChemAxon
Polarizability	43.13 Å³	ChemAxon
Number of Rings	5	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_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

Microbial Pathways

Pathways

Not Available

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	2	Human sputum; Human ; 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

C00053659

Chemspider ID

28286263

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42631324

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 Pennicitrinone D (MMDBc0018564)

MOL for #<Metabolite:0x00005560b11ea5c0>

3D MOL for #<Metabolite:0x00005560b11ea5c0>

3D SDF for #<Metabolite:0x00005560b11ea5c0>

3D-SDF for #<Metabolite:0x00005560b11ea5c0>

PDB for #<Metabolite:0x00005560b11ea5c0>

3D PDB for #<Metabolite:0x00005560b11ea5c0>

SMILES for #<Metabolite:0x00005560b11ea5c0>

INCHI for #<Metabolite:0x00005560b11ea5c0>

Structure for #<Metabolite:0x00005560b11ea5c0>

3D Structure for #<Metabolite:0x00005560b11ea5c0>