MiMeDB: Showing metabocard for Neomarinone (MMDBc0019264)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 09:21:12 UTC

Update Date

2022-08-31 06:45:04 UTC

Metabolite ID

MMDBc0019264

Metabolite Identification

Common Name

Neomarinone

Description

(2R)-2alpha,3alpha,8-Trimethyl-3-[3-(1,2-dimethylcyclopentyl)-2-butenyl]-4,7-dihydroxy-2,3,6,9-tetrahydronaphtho[1,2-b]furan-6,9-dione belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings (2R)-2alpha,3alpha,8-Trimethyl-3-[3-(1,2-dimethylcyclopentyl)-2-butenyl]-4,7-dihydroxy-2,3,6,9-tetrahydronaphtho[1,2-b]furan-6,9-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152111212D          

 34 37  0  0  1  0            999 V2000
    3.3830   -3.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974   -3.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868    0.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478   -2.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240   -1.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7322   -4.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442   -4.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730   -2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422   -4.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368   -1.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644   -2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560   -3.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -3.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682    0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880   -0.3282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6990   -1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090   -0.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498   -1.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436    0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9582   -0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236   -1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844   -0.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131   -3.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486   -1.1510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0052   -2.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536    0.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7828   -0.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136   -2.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518   -0.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210   -1.7747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -4.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824   -0.7557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13  8  1  0  0  0  0
 14  2  1  0  0  0  0
 14  9  2  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  1  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 15  2  0  0  0  0
 21 19  1  0  0  0  0
 22 15  1  0  0  0  0
 23 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25  5  1  0  0  0  0
 25 10  1  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26  6  1  1  0  0  0
 26 11  1  6  0  0  0
 26 16  1  0  0  0  0
 26 20  1  0  0  0  0
 27 18  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  2  0  0  0  0
 30 23  2  0  0  0  0
 31 16  1  0  0  0  0
 31 24  1  0  0  0  0
 32  9  1  0  0  0  0
 33 13  1  0  0  0  0
 16 34  1  6  0  0  0
M  END


  Mrv1652305152111212D          

 34 37  0  0  1  0            999 V2000
    3.3830   -3.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974   -3.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868    0.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478   -2.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240   -1.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7322   -4.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442   -4.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730   -2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422   -4.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368   -1.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644   -2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560   -3.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -3.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682    0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880   -0.3282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6990   -1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090   -0.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498   -1.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436    0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9582   -0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236   -1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844   -0.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131   -3.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486   -1.1510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0052   -2.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536    0.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7828   -0.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136   -2.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518   -0.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210   -1.7747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -4.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824   -0.7557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13  8  1  0  0  0  0
 14  2  1  0  0  0  0
 14  9  2  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  1  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 15  2  0  0  0  0
 21 19  1  0  0  0  0
 22 15  1  0  0  0  0
 23 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25  5  1  0  0  0  0
 25 10  1  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26  6  1  1  0  0  0
 26 11  1  6  0  0  0
 26 16  1  0  0  0  0
 26 20  1  0  0  0  0
 27 18  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  2  0  0  0  0
 30 23  2  0  0  0  0
 31 16  1  0  0  0  0
 31 24  1  0  0  0  0
 32  9  1  0  0  0  0
 33 13  1  0  0  0  0
 16 34  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0019264

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C[C@@]1(C)C2=C(O)C=C3C(=O)C(=O)C(C)=C(O)C3=C2O[C@]1([H])C)=C(/C)C1(C)CCCC1([H])C

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O5/c1-13-8-7-10-25(13,5)14(2)9-11-26(6)16(4)31-24-19-17(12-18(27)20(24)26)23(30)22(29)15(3)21(19)28/h9,12-13,16,27-28H,7-8,10-11H2,1-6H3/b14-9-/t13?,16-,25?,26-/m1/s1

> <INCHI_KEY>
GLYMAVAIGBFVIQ-JWKJSACTSA-N

> <FORMULA>
C26H32O5

> <MOLECULAR_WEIGHT>
424.537

> <EXACT_MASS>
424.22497413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
47.303904393799954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-3-[(2Z)-3-(1,2-dimethylcyclopentyl)but-2-en-1-yl]-4,9-dihydroxy-2,3,8-trimethyl-2H,3H,6H,7H-naphtho[1,2-b]furan-6,7-dione

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
5.545714386000002

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.172355851850668

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.255526776245266

> <JCHEM_PKA_STRONGEST_BASIC>
-4.918709806392325

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
122.23129999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-3-[(2Z)-3-(1,2-dimethylcyclopentyl)but-2-en-1-yl]-4,9-dihydroxy-2,3,8-trimethyl-2H-naphtho[1,2-b]furan-6,7-dione

> <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       6.315  -6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.928  -6.364   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.205   1.315   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.775   0.199   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.382  -5.417   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.658  -2.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.233  -9.195   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.749  -8.922   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.563  -4.256   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.505  -7.838   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.989  -3.674   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.960  -3.921   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.958  -7.396   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.354  -5.782   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.394   0.006   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.084  -0.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.771  -2.612   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.421  -3.873   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.043  -1.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.693  -2.516   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.855   0.054   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.122  -1.351   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.311  -2.660   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.504  -1.207   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.571  -6.726   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.197  -2.149   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.610  -5.182   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.127   1.411   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      12.661  -1.399   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      11.039  -4.017   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.510  -0.031   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0       1.346  -3.313   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.223  -8.275   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.767  -1.411   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   25                                                            
CONECT    6   26                                                            
CONECT    7    8   10                                                       
CONECT    8    7   13                                                       
CONECT    9   11   14   32                                                  
CONECT   10    7   25                                                       
CONECT   11    9   26                                                       
CONECT   12   17   18                                                       
CONECT   13    1    8   25   33                                             
CONECT   14    2    9   25                                                  
CONECT   15    3   21   22                                                  
CONECT   16    4   26   31   34                                             
CONECT   17   12   19   23                                                  
CONECT   18   12   20   27                                                  
CONECT   19   17   21   24                                                  
CONECT   20   18   24   26                                                  
CONECT   21   15   19   28                                                  
CONECT   22   15   23   29                                                  
CONECT   23   17   22   30                                                  
CONECT   24   19   20   31                                                  
CONECT   25    5   10   13   14                                             
CONECT   26    6   11   16   20                                             
CONECT   27   18                                                            
CONECT   28   21                                                            
CONECT   29   22                                                            
CONECT   30   23                                                            
CONECT   31   16   24                                                       
CONECT   32    9                                                            
CONECT   33   13                                                            
CONECT   34   16                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

Synonyms

Value	Source
(2R)-2a,3a,8-Trimethyl-3-[3-(1,2-dimethylcyclopentyl)-2-butenyl]-4,7-dihydroxy-2,3,6,9-tetrahydronaphtho[1,2-b]furan-6,9-dione	Generator
(2R)-2Α,3α,8-trimethyl-3-[3-(1,2-dimethylcyclopentyl)-2-butenyl]-4,7-dihydroxy-2,3,6,9-tetrahydronaphtho[1,2-b]furan-6,9-dione	Generator

Molecular Formula

C₂₆H₃₂O₅

Average Mass

424.537

Monoisotopic Mass

424.22497413

IUPAC Name

(2R,3S)-3-[(2Z)-3-(1,2-dimethylcyclopentyl)but-2-en-1-yl]-4,9-dihydroxy-2,3,8-trimethyl-2H,3H,6H,7H-naphtho[1,2-b]furan-6,7-dione

Traditional Name

(2R,3S)-3-[(2Z)-3-(1,2-dimethylcyclopentyl)but-2-en-1-yl]-4,9-dihydroxy-2,3,8-trimethyl-2H-naphtho[1,2-b]furan-6,7-dione

CAS Registry Number

Not Available

SMILES

[H]\C(C[C@@]1(C)C2=C(O)C=C3C(=O)C(=O)C(C)=C(O)C3=C2O[C@]1([H])C)=C(/C)C1(C)CCCC1([H])C

InChI Identifier

InChI=1S/C26H32O5/c1-13-8-7-10-25(13,5)14(2)9-11-26(6)16(4)31-24-19-17(12-18(27)20(24)26)23(30)22(29)15(3)21(19)28/h9,12-13,16,27-28H,7-8,10-11H2,1-6H3/b14-9-/t13?,16-,25?,26-/m1/s1

InChI Key

GLYMAVAIGBFVIQ-JWKJSACTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four 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

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Naphthoquinone
1-naphthol
Aromatic monoterpenoid
11-noriridane monoterpenoid
Monoterpenoid
Naphthalene
Coumaran
Aryl ketone
Quinone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Vinylogous acid
Cyclic ketone
Ketone
Oxacycle
Ether
Enol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
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	0.0046 g/L	ALOGPS
logP	5.19	ALOGPS
logP	5.55	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	5.26	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	122.23 m³·mol⁻¹	ChemAxon
Polarizability	47.3 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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
Bacteria	Actinobacteria	2	Human	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

8563083

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10387641

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 Neomarinone (MMDBc0019264)

MOL for #<Metabolite:0x00007fecf000dcc0>

3D MOL for #<Metabolite:0x00007fecf000dcc0>

3D SDF for #<Metabolite:0x00007fecf000dcc0>

3D-SDF for #<Metabolite:0x00007fecf000dcc0>

PDB for #<Metabolite:0x00007fecf000dcc0>

3D PDB for #<Metabolite:0x00007fecf000dcc0>

SMILES for #<Metabolite:0x00007fecf000dcc0>

INCHI for #<Metabolite:0x00007fecf000dcc0>

Structure for #<Metabolite:0x00007fecf000dcc0>

3D Structure for #<Metabolite:0x00007fecf000dcc0>