NP-MRD: Showing NP-Card for Antibiotic MB 530A (NP0062209)

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Record Information

Version

2.0

Created at

2022-04-28 06:51:58 UTC

Updated at

2022-04-28 06:51:58 UTC

NP-MRD ID

NP0062209

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antibiotic MB 530A

Description

Monacolin J belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. Monacolin J 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. Antibiotic MB 530A is found in Monascus ruber No. 1005. Antibiotic MB 530A was first documented in 2019 (PMID: 31098686). Based on a literature review a small amount of articles have been published on monacolin J (PMID: 35448638) (PMID: 34681205) (PMID: 31839596) (PMID: 31077813).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
   -5.6431    1.5877   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598    0.9330    0.7394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2784   -0.4383    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460   -0.9141    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811   -2.2884   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789   -2.8009   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -2.0435   -0.1307 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0043   -2.3844    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239   -0.5647   -0.3453 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5641    0.2427    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429   -0.2236   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255    0.6228   -0.1942 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2425    0.0943   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5319    0.5584   -0.2618 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7245    1.9205   -0.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194    0.0587    1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3797    0.4940    1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718    0.7649    3.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572    0.6106    1.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494   -0.0669    0.3355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2355    1.3285   -0.1044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8138    1.2354   -1.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3384    1.7727    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6155    1.1258    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6791    2.6507    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3739    1.4769   -1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021    0.8517    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0960   -1.1162    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579   -2.9104   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -3.8497   -0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384   -2.4152   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246   -2.8395    1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558   -3.1651    1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530   -1.5146    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -0.4226   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    0.2648    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    1.2879   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -0.1722   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778   -1.2663   -0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764    1.6902   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705   -1.0205   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313    0.4444   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3591    0.0582   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754    2.2370   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156   -1.0367    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5313    0.5100    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876    0.0067    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436    2.0688   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893    2.0123   -1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130    2.8461    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    1.6981    1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 23  1  0
 23 21  1  0
 21 22  1  0
 21 20  1  0
 20  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  9  7  1  0
  7  8  1  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  4 20  1  0
 19 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  1
 23 50  1  0
 23 51  1  0
 21 48  1  6
 22 49  1  0
 20 47  1  1
  9 35  1  6
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  6
 13 41  1  0
 13 42  1  0
 14 43  1  6
 15 44  1  0
 16 45  1  0
 16 46  1  0
  7 31  1  6
  8 32  1  0
  8 33  1  0
  8 34  1  0
  6 30  1  0
  5 29  1  0
  3 28  1  0
M  END


  Mrv1652304282208512D          

 23 25  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
  9 12  1  1  0  0  0
  8 13  1  1  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  1  0  0  0
  2 23  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0062209

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@H](O)[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O4/c1-11-7-13-4-3-12(2)16(19(13)17(21)8-11)6-5-15-9-14(20)10-18(22)23-15/h3-4,7,11-12,14-17,19-21H,5-6,8-10H2,1-2H3/t11-,12-,14+,15+,16-,17-,19-/m0/s1

> <INCHI_KEY>
ZDFOBOYQVYMVCW-IRUSZSJRSA-N

> <FORMULA>
C19H28O4

> <MOLECULAR_WEIGHT>
320.429

> <EXACT_MASS>
320.198759382

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.654133594740884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,6R)-6-{2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.7729707136666661

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.7958781417999

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.914537666911123

> <JCHEM_PKA_STRONGEST_BASIC>
-0.701082715183928

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
90.22849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,6R)-6-{2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   13                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    4                                                       
CONECT   12    9                                                            
CONECT   13    8   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   15                                                       
CONECT   22   17                                                            
CONECT   23    2                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Value	Source
Antibiotic MB 530a	ChEBI
Lovastatin diol lactone	ChEBI
Monacolin J lactone	ChEBI

Chemical Formula

C₁₉H₂₈O₄

Average Mass

320.4290 Da

Monoisotopic Mass

320.19876 Da

IUPAC Name

(4R,6R)-6-{2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one

Traditional Name

(4R,6R)-6-{2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@H](O)[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=CC2=C1

InChI Identifier

InChI=1S/C19H28O4/c1-11-7-13-4-3-12(2)16(19(13)17(21)8-11)6-5-15-9-14(20)10-18(22)23-15/h3-4,7,11-12,14-17,19-21H,5-6,8-10H2,1-2H3/t11-,12-,14+,15+,16-,17-,19-/m0/s1

InChI Key

ZDFOBOYQVYMVCW-IRUSZSJRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Monascus ruber No. 1005	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Delta valerolactones

Direct Parent

Delta valerolactones

Alternative Parents

Substituents

Delta_valerolactone
Delta valerolactone
Oxane
Secondary alcohol
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

secondary alcohol (CHEBI:79034 )
polyketide (CHEBI:79034 )
pyranone (CHEBI:79034 )
delta-lactone (CHEBI:79034 )
carbobicyclic compound (CHEBI:79034 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.87	ALOGPS
logP	1.77	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	14.91	ChemAxon
pKa (Strongest Basic)	-0.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	90.23 m³·mol⁻¹	ChemAxon
Polarizability	35.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018632

Chemspider ID

8080816

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Monacolin_J

METLIN ID

Not Available

PubChem Compound

9905162

PDB ID

Not Available

ChEBI ID

79034

Good Scents ID

Not Available

References

General References

Zeng X, Zheng J, Lu F, Pan L, Wang B: Heterologous Synthesis of Monacolin J by Reconstructing Its Biosynthetic Gene Cluster in Aspergillus niger. J Fungi (Basel). 2022 Apr 16;8(4). pii: jof8040407. doi: 10.3390/jof8040407. [PubMed:35448638 ]
Cao NT, Nguyen NA, Park CM, Cha GS, Park KD, Yun CH: A Novel Statin Compound from Monacolin J Produced Using CYP102A1-Catalyzed Regioselective C-Hydroxylation. Pharmaceuticals (Basel). 2021 Sep 26;14(10). pii: ph14100981. doi: 10.3390/ph14100981. [PubMed:34681205 ]
Liang Y, Lu X: Structural insights into the catalytic mechanism of lovastatin hydrolase. J Biol Chem. 2020 Jan 24;295(4):1047-1055. doi: 10.1074/jbc.RA119.011936. Epub 2019 Dec 15. [PubMed:31839596 ]
Boruta T, Milczarek I, Bizukojc M: Evaluating the outcomes of submerged co-cultivation: production of lovastatin and other secondary metabolites by Aspergillus terreus in fungal co-cultures. Appl Microbiol Biotechnol. 2019 Jul;103(14):5593-5605. doi: 10.1007/s00253-019-09874-0. Epub 2019 May 16. [PubMed:31098686 ]
Liu Y, Bai C, Liu Q, Xu Q, Qian Z, Peng Q, Yu J, Xu M, Zhou X, Zhang Y, Cai M: Engineered ethanol-driven biosynthetic system for improving production of acetyl-CoA derived drugs in Crabtree-negative yeast. Metab Eng. 2019 Jul;54:275-284. doi: 10.1016/j.ymben.2019.05.001. Epub 2019 May 9. [PubMed:31077813 ]

Showing NP-Card for Antibiotic MB 530A (NP0062209)

MOL for NP0062209 (Antibiotic MB 530A)

3D MOL for NP0062209 (Antibiotic MB 530A)

3D SDF for NP0062209 (Antibiotic MB 530A)

3D-SDF for NP0062209 (Antibiotic MB 530A)

PDB for NP0062209 (Antibiotic MB 530A)

3D PDB for NP0062209 (Antibiotic MB 530A)

SMILES for NP0062209 (Antibiotic MB 530A)

INCHI for NP0062209 (Antibiotic MB 530A)

Structure for NP0062209 (Antibiotic MB 530A)

3D Structure for NP0062209 (Antibiotic MB 530A)