NP-MRD: Showing NP-Card for Pyrenocine J (NP0010550)

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Record Information

Version

2.0

Created at

2021-01-05 20:01:51 UTC

Updated at

2021-07-15 17:06:25 UTC

NP-MRD ID

NP0010550

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pyrenocine J

Provided By

NPAtlas

Description

PYRENOCINE J belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Pyrenocine J is found in Curvularia and Curvularia affinis. Pyrenocine J was first documented in 2012 (PMID: 22924340). Based on a literature review very few articles have been published on PYRENOCINE J.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107393D          

 29 30  0  0  0  0            999 V2000
   -3.7955    1.5401    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295    0.1279   -0.1267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9314   -0.0075    0.4524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3626   -1.3814    0.2421 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0796   -1.3567   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6871   -2.4153   -0.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -2.4321   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509   -3.4985   -1.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284   -1.2656   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465   -0.1162   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    1.0366   -0.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2108    1.2209   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -0.1721    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619    0.9951    0.5794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1611    1.0076   -0.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792    2.1758    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718    2.0087   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036    1.5132    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011   -0.0345   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220   -0.6151    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041    0.1687    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -1.9918    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225   -1.9096   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7612   -1.3255   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807    1.9948    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806    1.6346   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346    0.3222   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879    1.9398    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148    0.8360    1.6733 H   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  3  1  0  0  0  0
 13  5  2  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  1  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  9 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END

     RDKit          3D

 29 30  0  0  0  0  0  0  0  0999 V2000
   -3.7955    1.5401    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295    0.1279   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -0.0075    0.4524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3626   -1.3814    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796   -1.3567   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6871   -2.4153   -0.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -2.4321   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509   -3.4985   -1.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284   -1.2656   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465   -0.1162   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    1.0366   -0.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2108    1.2209   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -0.1721    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619    0.9951    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611    1.0076   -0.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792    2.1758    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718    2.0087   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036    1.5132    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011   -0.0345   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220   -0.6151    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041    0.1687    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -1.9918    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225   -1.9096   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7612   -1.3255   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807    1.9948    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806    1.6346   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346    0.3222   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879    1.9398    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148    0.8360    1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15  3  1  0
 13  5  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  1
  4 22  1  0
  4 23  1  0
  9 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 14 28  1  0
 14 29  1  0
M  END


  Mrv1652306242107393D          

 29 30  0  0  0  0            999 V2000
   -3.7955    1.5401    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295    0.1279   -0.1267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9314   -0.0075    0.4524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3626   -1.3814    0.2421 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0796   -1.3567   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6871   -2.4153   -0.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -2.4321   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509   -3.4985   -1.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284   -1.2656   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465   -0.1162   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    1.0366   -0.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2108    1.2209   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -0.1721    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619    0.9951    0.5794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1611    1.0076   -0.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792    2.1758    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718    2.0087   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036    1.5132    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011   -0.0345   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220   -0.6151    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041    0.1687    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -1.9918    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225   -1.9096   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7612   -1.3255   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807    1.9948    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806    1.6346   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346    0.3222   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879    1.9398    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148    0.8360    1.6733 H   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  3  1  0  0  0  0
 13  5  2  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  1  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  9 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010550

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(OC([H])([H])[H])C2=C(OC1=O)C([H])([H])[C@@]([H])(OC2([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O4/c1-3-7-4-10-8(6-14-7)9(13-2)5-11(12)15-10/h5,7H,3-4,6H2,1-2H3/t7-/m0/s1

> <INCHI_KEY>
GBPMVIAHTDJTEZ-ZETCQYMHSA-N

> <FORMULA>
C11H14O4

> <MOLECULAR_WEIGHT>
210.229

> <EXACT_MASS>
210.089208931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.000541911084785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7S)-7-ethyl-4-methoxy-2H,5H,7H,8H-pyrano[3,2-c]pyran-2-one

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
0.7383499183333333

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.094677026442195

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
56.456600000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S)-7-ethyl-4-methoxy-5H,7H,8H-pyrano[3,2-c]pyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 29 30  0  0  0  0  0  0  0  0999 V2000
   -3.7955    1.5401    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295    0.1279   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -0.0075    0.4524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3626   -1.3814    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796   -1.3567   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6871   -2.4153   -0.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -2.4321   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509   -3.4985   -1.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284   -1.2656   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465   -0.1162   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    1.0366   -0.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2108    1.2209   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -0.1721    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619    0.9951    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611    1.0076   -0.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792    2.1758    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718    2.0087   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036    1.5132    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011   -0.0345   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220   -0.6151    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041    0.1687    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -1.9918    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225   -1.9096   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7612   -1.3255   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807    1.9948    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806    1.6346   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346    0.3222   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879    1.9398    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148    0.8360    1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15  3  1  0
 13  5  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  1
  4 22  1  0
  4 23  1  0
  9 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 14 28  1  0
 14 29  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.796   1.540   0.143  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.329   0.128  -0.127  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.931  -0.008   0.452  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.363  -1.381   0.242  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.080  -1.357  -0.108  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.687  -2.415  -0.567  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.956  -2.432  -0.886  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.451  -3.498  -1.319  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.728  -1.266  -0.738  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.147  -0.116  -0.259  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.864   1.037  -0.102  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.211   1.221  -0.382  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.813  -0.172   0.055  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.062   0.995   0.579  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.161   1.008  -0.109  0.00  0.00           O+0
HETATM   16  H   UNK     0      -2.979   2.176   0.495  0.00  0.00           H+0
HETATM   17  H   UNK     0      -4.172   2.009  -0.811  0.00  0.00           H+0
HETATM   18  H   UNK     0      -4.604   1.513   0.904  0.00  0.00           H+0
HETATM   19  H   UNK     0      -3.301  -0.035  -1.221  0.00  0.00           H+0
HETATM   20  H   UNK     0      -4.022  -0.615   0.303  0.00  0.00           H+0
HETATM   21  H   UNK     0      -2.004   0.169   1.558  0.00  0.00           H+0
HETATM   22  H   UNK     0      -1.444  -1.992   1.176  0.00  0.00           H+0
HETATM   23  H   UNK     0      -1.923  -1.910  -0.556  0.00  0.00           H+0
HETATM   24  H   UNK     0       3.761  -1.325  -1.011  0.00  0.00           H+0
HETATM   25  H   UNK     0       4.681   1.995   0.260  0.00  0.00           H+0
HETATM   26  H   UNK     0       4.281   1.635  -1.431  0.00  0.00           H+0
HETATM   27  H   UNK     0       4.835   0.322  -0.320  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.588   1.940   0.363  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.115   0.836   1.673  0.00  0.00           H+0
CONECT    1    2   16   17   18                                             
CONECT    2    1    3   19   20                                             
CONECT    3    2    4   15   21                                             
CONECT    4    3    5   22   23                                             
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   24                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11   25   26   27                                             
CONECT   13   10   14    5                                                  
CONECT   14   13   15   28   29                                             
CONECT   15   14    3                                                       
CONECT   16    1                                                            
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    2                                                            
CONECT   20    2                                                            
CONECT   21    3                                                            
CONECT   22    4                                                            
CONECT   23    4                                                            
CONECT   24    9                                                            
CONECT   25   12                                                            
CONECT   26   12                                                            
CONECT   27   12                                                            
CONECT   28   14                                                            
CONECT   29   14                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

RDKit          3D

29 30  0  0  0  0  0  0  0  0999 V2000
   -3.7955    1.5401    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295    0.1279   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -0.0075    0.4524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3626   -1.3814    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796   -1.3567   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6871   -2.4153   -0.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -2.4321   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509   -3.4985   -1.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284   -1.2656   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465   -0.1162   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    1.0366   -0.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2108    1.2209   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -0.1721    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619    0.9951    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611    1.0076   -0.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792    2.1758    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718    2.0087   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036    1.5132    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011   -0.0345   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220   -0.6151    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041    0.1687    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -1.9918    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225   -1.9096   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7612   -1.3255   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807    1.9948    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806    1.6346   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346    0.3222   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879    1.9398    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148    0.8360    1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15  3  1  0
 13  5  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  1
  4 22  1  0
  4 23  1  0
  9 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 14 28  1  0
 14 29  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₁H₁₄O₄

Average Mass

210.2290 Da

Monoisotopic Mass

210.08921 Da

IUPAC Name

(7S)-7-ethyl-4-methoxy-2H,5H,7H,8H-pyrano[3,2-c]pyran-2-one

Traditional Name

(7S)-7-ethyl-4-methoxy-5H,7H,8H-pyrano[3,2-c]pyran-2-one

CAS Registry Number

Not Available

SMILES

CC[C@H]1CC2=C(CO1)C(OC)=CC(=O)O2

InChI Identifier

InChI=1S/C11H14O4/c1-3-7-4-10-8(6-14-7)9(13-2)5-11(12)15-10/h5,7H,3-4,6H2,1-2H3/t7-/m0/s1

InChI Key

GBPMVIAHTDJTEZ-ZETCQYMHSA-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
Curvularia	NPAtlas	22233864
Curvularia affinis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Pyranones and derivatives

Alternative Parents

Substituents

Pyranone
Alkyl aryl ether
Heteroaromatic compound
Vinylogous ester
Lactone
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	1.63	ALOGPS
logP	0.74	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	56.46 m³·mol⁻¹	ChemAxon
Polarizability	22 Å³	ChemAxon
Number of Rings	2	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

NPAtlas ID

NPA000416

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

31116302

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76312966

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang H, Mao LL, Qian PT, Shan WG, Wang JD, Bai H: Two new metabolites from a soil fungus Curvularia affinis strain HS-FG-196. J Asian Nat Prod Res. 2012;14(11):1078-83. doi: 10.1080/10286020.2012.713351. Epub 2012 Aug 28. [PubMed:22924340 ]

Showing NP-Card for Pyrenocine J (NP0010550)

MOL for NP0010550 (Pyrenocine J)

3D MOL for NP0010550 (Pyrenocine J)

3D SDF for NP0010550 (Pyrenocine J)

3D-SDF for NP0010550 (Pyrenocine J)

PDB for NP0010550 (Pyrenocine J)

3D PDB for NP0010550 (Pyrenocine J)

SMILES for NP0010550 (Pyrenocine J)

INCHI for NP0010550 (Pyrenocine J)

Structure for NP0010550 (Pyrenocine J)

3D Structure for NP0010550 (Pyrenocine J)