NP-MRD: Showing NP-Card for purpureusone (NP0040910)

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Record Information

Version

2.0

Created at

2021-06-20 22:57:02 UTC

Updated at

2021-06-30 00:15:08 UTC

NP-MRD ID

NP0040910

Secondary Accession Numbers

None

Natural Product Identification

Common Name

purpureusone

Provided By

JEOL Database JEOL Logo

Description

purpureusone is found in Monascus purpureus. purpureusone was first documented in 2011 (Cheng, M.-J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100573D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212100573D          

 62 63  0  0  0  0            999 V2000
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    5.0941   -1.8898   -1.8435 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8012   -1.8966   -3.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152    0.8463    2.0069 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0874    1.0183    3.2742 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2943    1.1992   -3.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5537    2.7036   -1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3272    0.8552   -2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3598    2.1248   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600    0.7991    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761    1.2720   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653    3.7009    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329    3.1508    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787    3.4308    2.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6098    1.6736    2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    3.0492    3.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -1.7276    3.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624   -2.1703    4.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294   -1.0029    5.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826   -2.6220    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147   -1.2011   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563   -1.8158   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    1.1117   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -0.1027   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038   -1.1708   -2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2985    0.1103   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8142   -1.6325   -1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299   -2.8999   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6304   -2.6109   -3.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078   -0.9077   -3.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149   -2.1855   -3.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592    0.3580    2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980    1.8335    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    1.2229    4.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 18  1  0  0  0  0
 25 26  1  0  0  0  0
 18 20  2  0  0  0  0
 22 23  2  0  0  0  0
 28 10  1  0  0  0  0
 11 12  2  0  0  0  0
 10 11  1  0  0  0  0
 28 62  1  1  0  0  0
 11 13  1  0  0  0  0
 10 44  1  1  0  0  0
 13 14  1  0  0  0  0
 10  8  1  0  0  0  0
 20 27  1  0  0  0  0
  8  9  2  0  0  0  0
 16 17  2  0  0  0  0
  8  7  1  0  0  0  0
 14 28  1  0  0  0  0
  7  6  1  0  0  0  0
 20 21  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
 21 22  1  0  0  0  0
  4  3  1  0  0  0  0
 28 27  1  0  0  0  0
  3  2  1  0  0  0  0
 22 24  1  0  0  0  0
  2  1  1  0  0  0  0
 14 16  1  0  0  0  0
 14 15  1  1  0  0  0
 24 25  1  0  0  0  0
 18 19  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040910

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])C1=C(C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]2([H])[C@@]([H])(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)O[C@]2(C1=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O5/c1-5-7-8-9-10-12-19(25)20-18-14-16(13-17(24)11-6-2)15(3)21(26)23(18,4)28-22(20)27/h18,20H,5-14H2,1-4H3/t18-,20-,23+/m0/s1

> <INCHI_KEY>
RXZCDZQEPIRHQP-GREBRCKQSA-N

> <FORMULA>
C23H34O5

> <MOLECULAR_WEIGHT>
390.52

> <EXACT_MASS>
390.240624195

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
43.079856892447225

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,3aS,7aR)-6,7a-dimethyl-3-octanoyl-5-(2-oxopentyl)-2,3,3a,4,7,7a-hexahydro-1-benzofuran-2,7-dione

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
5.427140838333333

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.353582540337623

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.890224692618727

> <JCHEM_PKA_STRONGEST_BASIC>
-5.859408767227803

> <JCHEM_POLAR_SURFACE_AREA>
77.51

> <JCHEM_REFRACTIVITY>
107.9512

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aS,7aR)-6,7a-dimethyl-3-octanoyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 63  0  0  0  0  0  0  0  0999 V2000
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    0.0427    2.1388    3.3516 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1071   -1.3373    4.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4709   -1.6368    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0261    0.0955   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038   -0.8761   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5488   -1.5811    0.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313   -0.9020   -1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941   -1.8898   -1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8012   -1.8966   -3.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152    0.8463    2.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5202    3.0492    3.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -1.7276    3.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624   -2.1703    4.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294   -1.0029    5.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826   -2.6220    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147   -1.2011   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563   -1.8158   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    1.1117   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -0.1027   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038   -1.1708   -2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2985    0.1103   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8142   -1.6325   -1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299   -2.8999   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6304   -2.6109   -3.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078   -0.9077   -3.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149   -2.1855   -3.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592    0.3580    2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980    1.8335    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    1.2229    4.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 18  1  0
 25 26  1  0
 18 20  2  0
 22 23  2  0
 28 10  1  0
 11 12  2  0
 10 11  1  0
 28 62  1  1
 11 13  1  0
 10 44  1  1
 13 14  1  0
 10  8  1  0
 20 27  1  0
  8  9  2  0
 16 17  2  0
  8  7  1  0
 14 28  1  0
  7  6  1  0
 20 21  1  0
  6  5  1  0
  5  4  1  0
 21 22  1  0
  4  3  1  0
 28 27  1  0
  3  2  1  0
 22 24  1  0
  2  1  1  0
 14 16  1  0
 14 15  1  1
 24 25  1  0
 18 19  1  0
 27 60  1  0
 27 61  1  0
 21 51  1  0
 21 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
  7 42  1  0
  7 43  1  0
  6 40  1  0
  6 41  1  0
  5 38  1  0
  5 39  1  0
  4 36  1  0
  4 37  1  0
  3 34  1  0
  3 35  1  0
  2 32  1  0
  2 33  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.778   1.269  -3.349  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.096   2.612  -2.710  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.593   2.850  -2.494  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.311   1.821  -1.614  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.711   1.614  -0.221  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.782   2.858   0.668  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.194   2.602   2.059  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.672   2.525   2.068  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.011   2.841   1.075  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.043   2.139   3.352  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.852   1.605   4.432  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.671   2.262   5.055  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.625   0.276   4.636  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.275  -0.209   3.635  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.107  -1.337   4.235  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.501  -0.744   2.423  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.663  -1.137   2.513  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.182  -0.750   1.089  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.471  -1.637   0.067  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.289   0.004   0.913  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.026   0.096  -0.411  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.204  -0.876  -0.493  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.549  -1.581   0.456  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.931  -0.902  -1.828  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.094  -1.890  -1.843  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.801  -1.897  -3.189  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.915   0.846   2.007  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.087   1.018   3.274  0.00  0.00           C+0
HETATM   29  H   UNK     0       0.294   1.199  -3.561  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.038   0.438  -2.688  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.319   1.145  -4.292  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.712   3.407  -3.361  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.554   2.704  -1.763  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.729   3.852  -2.070  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.091   2.869  -3.472  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.327   0.855  -2.132  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.360   2.125  -1.510  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.260   0.799   0.268  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.676   1.272  -0.314  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.265   3.701   0.196  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.833   3.151   0.782  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.479   3.431   2.717  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.610   1.674   2.462  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.520   3.049   3.735  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.847  -1.728   3.529  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.462  -2.170   4.539  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.629  -1.003   5.138  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.683  -2.622   0.498  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.415  -1.201  -0.274  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.156  -1.816  -0.809  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.410   1.112  -0.557  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.357  -0.103  -1.254  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.204  -1.171  -2.602  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.298   0.110  -2.030  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.814  -1.633  -1.058  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.730  -2.900  -1.621  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.630  -2.611  -3.178  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.208  -0.908  -3.423  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.115  -2.186  -3.991  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.859   0.358   2.284  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.198   1.833   1.624  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.796   1.223   4.093  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    3    1   32   33                                             
CONECT    3    4    2   34   35                                             
CONECT    4    5    3   36   37                                             
CONECT    5    6    4   38   39                                             
CONECT    6    7    5   40   41                                             
CONECT    7    8    6   42   43                                             
CONECT    8   10    9    7                                                  
CONECT    9    8                                                            
CONECT   10   28   11   44    8                                             
CONECT   11   12   10   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   28   16   15                                             
CONECT   15   14   45   46   47                                             
CONECT   16   18   17   14                                                  
CONECT   17   16                                                            
CONECT   18   16   20   19                                                  
CONECT   19   18   48   49   50                                             
CONECT   20   18   27   21                                                  
CONECT   21   20   22   51   52                                             
CONECT   22   23   21   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   53   54                                             
CONECT   25   26   24   55   56                                             
CONECT   26   25   57   58   59                                             
CONECT   27   20   28   60   61                                             
CONECT   28   10   62   14   27                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44   10                                                            
CONECT   45   15                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   19                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   21                                                            
CONECT   52   21                                                            
CONECT   53   24                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   26                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  126    0
END

RDKit          3D

62 63  0  0  0  0  0  0  0  0999 V2000
   -0.7775    1.2691   -3.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958    2.6120   -2.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928    2.8502   -2.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105    1.8215   -1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107    1.6137   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818    2.8585    0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944    2.6024    2.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723    2.5251    2.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    2.8414    1.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427    2.1388    3.3516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8524    1.6054    4.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707    2.2623    5.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6251    0.2762    4.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2754   -0.2086    3.6347 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1071   -1.3373    4.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007   -0.7440    2.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6630   -1.1371    2.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821   -0.7502    1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709   -1.6368    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893    0.0036    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    0.0955   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038   -0.8761   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5488   -1.5811    0.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313   -0.9020   -1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941   -1.8898   -1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8012   -1.8966   -3.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152    0.8463    2.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874    1.0183    3.2742 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2943    1.1992   -3.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379    0.4375   -2.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187    1.1447   -4.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    3.4068   -3.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537    2.7036   -1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291    3.8517   -2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910    2.8695   -3.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272    0.8552   -2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3598    2.1248   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600    0.7991    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761    1.2720   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653    3.7009    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329    3.1508    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787    3.4308    2.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6098    1.6736    2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    3.0492    3.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -1.7276    3.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624   -2.1703    4.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294   -1.0029    5.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826   -2.6220    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147   -1.2011   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563   -1.8158   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    1.1117   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -0.1027   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038   -1.1708   -2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2985    0.1103   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8142   -1.6325   -1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299   -2.8999   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6304   -2.6109   -3.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078   -0.9077   -3.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149   -2.1855   -3.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592    0.3580    2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980    1.8335    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    1.2229    4.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 18  1  0
 25 26  1  0
 18 20  2  0
 22 23  2  0
 28 10  1  0
 11 12  2  0
 10 11  1  0
 28 62  1  1
 11 13  1  0
 10 44  1  1
 13 14  1  0
 10  8  1  0
 20 27  1  0
  8  9  2  0
 16 17  2  0
  8  7  1  0
 14 28  1  0
  7  6  1  0
 20 21  1  0
  6  5  1  0
  5  4  1  0
 21 22  1  0
  4  3  1  0
 28 27  1  0
  3  2  1  0
 22 24  1  0
  2  1  1  0
 14 16  1  0
 14 15  1  1
 24 25  1  0
 18 19  1  0
 27 60  1  0
 27 61  1  0
 21 51  1  0
 21 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
  7 42  1  0
  7 43  1  0
  6 40  1  0
  6 41  1  0
  5 38  1  0
  5 39  1  0
  4 36  1  0
  4 37  1  0
  3 34  1  0
  3 35  1  0
  2 32  1  0
  2 33  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₄O₅

Average Mass

390.5200 Da

Monoisotopic Mass

390.24062 Da

IUPAC Name

(3S,3aS,7aR)-6,7a-dimethyl-3-octanoyl-5-(2-oxopentyl)-2,3,3a,4,7,7a-hexahydro-1-benzofuran-2,7-dione

Traditional Name

(3S,3aS,7aR)-6,7a-dimethyl-3-octanoyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])C1=C(C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]2([H])[C@@]([H])(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)O[C@]2(C1=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C23H34O5/c1-5-7-8-9-10-12-19(25)20-18-14-16(13-17(24)11-6-2)15(3)21(26)23(18,4)28-22(20)27/h18,20H,5-14H2,1-4H3/t18-,20-,23+/m0/s1

InChI Key

RXZCDZQEPIRHQP-GREBRCKQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Monascus purpureus	JEOL database	Cheng, M.-J., et al, Phyto. Lett. 4, 372 (2011)

Chemical Taxonomy

Classification

Not classified

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	3.76	ALOGPS
logP	5.43	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	10.89	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	77.51 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	107.95 m³·mol⁻¹	ChemAxon
Polarizability	43.08 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Cheng, M.-J., et al. (2011). Cheng, M.-J., et al, Phyto. Lett. 4, 372 (2011). Phyto. Lett..

Showing NP-Card for purpureusone (NP0040910)

MOL for NP0040910 (purpureusone)

3D MOL for NP0040910 (purpureusone)

3D SDF for NP0040910 (purpureusone)

3D-SDF for NP0040910 (purpureusone)

PDB for NP0040910 (purpureusone)

3D PDB for NP0040910 (purpureusone)

SMILES for NP0040910 (purpureusone)

INCHI for NP0040910 (purpureusone)

Structure for NP0040910 (purpureusone)

3D Structure for NP0040910 (purpureusone)