MiMeDB: Showing metabocard for deacetylpyripyropene E (MMDBc0055886)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:09:49 UTC

Update Date

2022-08-12 20:09:28 UTC

Metabolite ID

MMDBc0055886

Metabolite Identification

Common Name

deacetylpyripyropene E

Description

(3S,4aR,6aR,12aR,12bS)-3-Hydroxy-4,4,6a,12b-tetramethyl-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydrobenzo[f]pyrano[4,3-b]chromen-11(2H)-one, also known as deacetyl-pyripyropene e, belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings (3S,4aR,6aR,12aR,12bS)-3-Hydroxy-4,4,6a,12b-tetramethyl-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydrobenzo[f]pyrano[4,3-b]chromen-11(2H)-one is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on (3S,4aR,6aR,12aR,12bS)-3-Hydroxy-4,4,6a,12b-tetramethyl-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydrobenzo[f]pyrano[4,3-b]chromen-11(2H)-one.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222092D          

 33 37  0  0  1  0            999 V2000
   -0.5530    2.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547    3.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    4.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    2.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7511    4.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9410    4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    2.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700    4.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    4.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507    3.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709    3.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009    3.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    4.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908    3.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700    3.3454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6203    3.8132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8101    4.2809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5106    4.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    3.9691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8903    3.0336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4811    2.8777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203    4.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    5.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    4.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    2.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    3.6573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502    3.6573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  2  0  0  0  0
 19  7  1  0  0  0  0
 20 12  1  0  0  0  0
 21  8  1  0  0  0  0
 22 16  1  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24  3  1  1  0  0  0
 24  9  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25  4  1  1  0  0  0
 25 10  1  0  0  0  0
 25 20  1  0  0  0  0
 26 11  2  0  0  0  0
 26 14  1  0  0  0  0
 21 27  1  1  0  0  0
 28 22  2  0  0  0  0
 29 17  1  0  0  0  0
 29 22  1  0  0  0  0
 30 18  1  0  0  0  0
 30 25  1  0  0  0  0
 19 31  1  6  0  0  0
 20 32  1  6  0  0  0
 21 33  1  6  0  0  0
M  END


  Mrv1652306172222092D          

 33 37  0  0  1  0            999 V2000
   -0.5530    2.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547    3.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    4.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    2.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7511    4.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9410    4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    2.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700    4.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    4.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507    3.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709    3.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009    3.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    4.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908    3.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700    3.3454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6203    3.8132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8101    4.2809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5106    4.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    3.9691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8903    3.0336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4811    2.8777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203    4.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    5.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    4.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    2.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    3.6573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502    3.6573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  2  0  0  0  0
 19  7  1  0  0  0  0
 20 12  1  0  0  0  0
 21  8  1  0  0  0  0
 22 16  1  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24  3  1  1  0  0  0
 24  9  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25  4  1  1  0  0  0
 25 10  1  0  0  0  0
 25 20  1  0  0  0  0
 26 11  2  0  0  0  0
 26 14  1  0  0  0  0
 21 27  1  1  0  0  0
 28 22  2  0  0  0  0
 29 17  1  0  0  0  0
 29 22  1  0  0  0  0
 30 18  1  0  0  0  0
 30 25  1  0  0  0  0
 19 31  1  6  0  0  0
 20 32  1  6  0  0  0
 21 33  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0055886

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(O)CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)OC4=C(C[C@]23[H])C(=O)OC(=C4)C2=CN=CC=C2)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H31NO4/c1-23(2)19-7-10-25(4)20(24(19,3)9-8-21(23)27)12-16-18(30-25)13-17(29-22(16)28)15-6-5-11-26-14-15/h5-6,11,13-14,19-21,27H,7-10,12H2,1-4H3/t19-,20+,21-,24-,25+/m0/s1

> <INCHI_KEY>
HOWVEDNNRUDLMG-XVFVLVJGSA-N

> <FORMULA>
C25H31NO4

> <MOLECULAR_WEIGHT>
409.526

> <EXACT_MASS>
409.225308482

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
46.15505141735913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5aR,7aR,9S,11aS,11bR)-9-hydroxy-5a,8,8,11a-tetramethyl-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-1-one

> <JCHEM_LOGP>
3.1278962786666655

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489432119130026

> <JCHEM_PKA_STRONGEST_BASIC>
4.206468927206173

> <JCHEM_POLAR_SURFACE_AREA>
68.65

> <JCHEM_REFRACTIVITY>
115.85439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5aR,7aR,9S,11aS,11bR)-9-hydroxy-5a,8,8,11a-tetramethyl-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      -1.032   4.996   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.529   6.292   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.520   8.573   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.033   4.208   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.602   7.991   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.090   8.282   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.008   4.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.504   9.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.008   8.864   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.520   4.499   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.106   6.536   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.033   8.282   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.561   6.245   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.586   5.663   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.082   7.118   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.545   7.991   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.569   7.409   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.049   6.536   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.504   6.245   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.024   7.118   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.512   7.991   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.553   9.155   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.008   6.536   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.512   7.409   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.529   5.663   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      12.098   5.372   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0      -3.024   8.282   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.049  10.610   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.065   8.864   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.041   5.372   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0      -0.000   7.700   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.537   6.827   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.520   6.827   0.000  0.00  0.00           H+0
CONECT    1   23                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5    6   11                                                       
CONECT    6    5   15                                                       
CONECT    7   10   19                                                       
CONECT    8    9   21                                                       
CONECT    9    8   24                                                       
CONECT   10    7   25                                                       
CONECT   11    5   26                                                       
CONECT   12   16   20                                                       
CONECT   13   17   18                                                       
CONECT   14   15   26                                                       
CONECT   15    6   14   17                                                  
CONECT   16   12   18   22                                                  
CONECT   17   13   15   29                                                  
CONECT   18   13   16   30                                                  
CONECT   19    7   23   24   31                                             
CONECT   20   12   24   25   32                                             
CONECT   21    8   23   27   33                                             
CONECT   22   16   28   29                                                  
CONECT   23    1    2   19   21                                             
CONECT   24    3    9   19   20                                             
CONECT   25    4   10   20   30                                             
CONECT   26   11   14                                                       
CONECT   27   21                                                            
CONECT   28   22                                                            
CONECT   29   17   22                                                       
CONECT   30   18   25                                                       
CONECT   31   19                                                            
CONECT   32   20                                                            
CONECT   33   21                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

Synonyms

Value	Source
(3S,4AR,6ar,12ar,12BS)-3-hydroxy-4,4,6a,12b-tetramethyl-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-naphtho[2,1-b]pyrano[3,4-e]pyran-11-one	ChEBI
Deacetyl-pyripyropene e	ChEBI

Molecular Formula

C₂₅H₃₁NO₄

Average Mass

409.526

Monoisotopic Mass

409.225308482

IUPAC Name

(5aR,7aR,9S,11aS,11bR)-9-hydroxy-5a,8,8,11a-tetramethyl-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-1-one

Traditional Name

(5aR,7aR,9S,11aS,11bR)-9-hydroxy-5a,8,8,11a-tetramethyl-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-1-one

CAS Registry Number

Not Available

SMILES

[H][C@]1(O)CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)OC4=C(C[C@]23[H])C(=O)OC(=C4)C2=CN=CC=C2)C1(C)C

InChI Identifier

InChI=1S/C25H31NO4/c1-23(2)19-7-10-25(4)20(24(19,3)9-8-21(23)27)12-16-18(30-25)13-17(29-22(16)28)15-6-5-11-26-14-15/h5-6,11,13-14,19-21,27H,7-10,12H2,1-4H3/t19-,20+,21-,24-,25+/m0/s1

InChI Key

HOWVEDNNRUDLMG-XVFVLVJGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
Pyranone
Alkyl aryl ether
Pyridine
Pyran
Heteroaromatic compound
Vinylogous ester
Cyclic alcohol
Secondary alcohol
Lactone
Oxacycle
Azacycle
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
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
logP	3.13	ChemAxon
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	4.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.65 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	115.85 m³·mol⁻¹	ChemAxon
Polarizability	46.16 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

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

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

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

8607071

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10431644

PDB ID

Not Available

ChEBI ID

149710

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for deacetylpyripyropene E (MMDBc0055886)

MOL for #<Metabolite:0x00005634c2ab8108>

3D MOL for #<Metabolite:0x00005634c2ab8108>

3D SDF for #<Metabolite:0x00005634c2ab8108>

3D-SDF for #<Metabolite:0x00005634c2ab8108>

PDB for #<Metabolite:0x00005634c2ab8108>

3D PDB for #<Metabolite:0x00005634c2ab8108>

SMILES for #<Metabolite:0x00005634c2ab8108>

INCHI for #<Metabolite:0x00005634c2ab8108>

Structure for #<Metabolite:0x00005634c2ab8108>

3D Structure for #<Metabolite:0x00005634c2ab8108>