NP-MRD: Showing NP-Card for Methylpisoquinone (NP0351368)

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Record Information

Version

2.0

Created at

2025-07-28 18:45:24 UTC

Updated at

2025-07-30 00:04:20 UTC

NP-MRD ID

NP0351368

Natural Product DOI

https://doi.org/10.57994/4408

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Methylpisoquinone

Description

Based on a literature review very few articles have been published on Methylpisoquinone.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02012311562D          

 52 57  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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  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
   -1.5152   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -3.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -1.9275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541   -0.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577   -3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -3.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137   -4.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6342   -4.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1191   -3.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9396   -3.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7836   -2.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9631   -2.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728   -4.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -4.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523   -3.9769    0.0000 O   0  0  0  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  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    1.4289   -1.6500    0.0000 C   0  0  0  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
    2.0964   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -5.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -5.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402   -6.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197   -6.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841   -7.4267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1468   -4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -4.9932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  7 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 36 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 41 47  1  0  0  0  0
 40 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 30 51  2  0  0  0  0
 29 52  2  0  0  0  0
M  END


  Mrv2104 02012311562D          

 52 57  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -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
   -1.5152   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -3.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -1.9275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541   -0.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4782   -3.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137   -4.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1191   -3.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9396   -3.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7836   -2.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9631   -2.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728   -4.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -4.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523   -3.9769    0.0000 O   0  0  0  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
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    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0231   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -5.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -5.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402   -6.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197   -6.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841   -7.4267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348   -6.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703   -5.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -4.9932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4824   -3.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 16 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
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  7 26  2  0  0  0  0
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 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 36 40  2  0  0  0  0
 40 41  1  0  0  0  0
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 42 43  1  0  0  0  0
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 46 47  2  0  0  0  0
 41 47  1  0  0  0  0
 40 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 30 51  2  0  0  0  0
 29 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351368

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CC(=CC2=C1C(=O)C(=O)C=C2C1=C(O)\C(OC1=O)=C(/C(O)=O)C1=CC=C(O)C=C1)C1=C(O)\C(OC1=O)=C(/C(O)=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H20O16/c1-50-34(47)20-11-15(22-28(41)30(51-35(22)48)23(32(43)44)13-2-6-16(37)7-3-13)10-18-19(12-21(39)27(40)25(18)20)26-29(42)31(52-36(26)49)24(33(45)46)14-4-8-17(38)9-5-14/h2-12,37-38,41-42H,1H3,(H,43,44)(H,45,46)/b30-23+,31-24+

> <INCHI_KEY>
WVBUSCCTVIGFGK-OQXOEEKASA-N

> <FORMULA>
C36H20O16

> <MOLECULAR_WEIGHT>
708.54

> <EXACT_MASS>
708.075134564

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
67.44994452158187

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E)-4-{8-[(5E)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl]-4-(methoxycarbonyl)-5,6-dioxo-5,6-dihydronaphthalen-2-yl}-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid

> <JCHEM_LOGP>
2.999970688333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.3940106658524667

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.792001747767781

> <JCHEM_PKA_STRONGEST_BASIC>
-6.012710509248135

> <JCHEM_POLAR_SURFACE_AREA>
268.55999999999995

> <JCHEM_REFRACTIVITY>
177.52130000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2E)-4-{8-[(5E)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl]-4-(methoxycarbonyl)-5,6-dioxonaphthalen-2-yl}-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-FEB-23         0                                  
HETATM    1  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.828  -4.612   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.684  -5.642   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.335  -4.932   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.105  -3.598   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.074  -2.454   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.394  -0.947   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.961  -6.339   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.493  -6.500   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.119  -7.906   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.651  -8.067   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.556  -6.822   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -11.087  -6.983   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -8.929  -5.415   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.398  -5.254   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.056  -7.584   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.682  -8.991   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.524  -7.424   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.913  -5.525   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.378  -5.049   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.437  -6.990   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.897  -6.990   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.421  -5.525   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.043  -5.049   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.343  -8.236   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.716  -9.643   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.621 -10.888   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.995 -12.295   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.463 -12.456   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.837 -13.863   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.558 -11.210   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.185  -9.804   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.874  -8.075   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.779  -9.321   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.500  -6.668   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6   28                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   26                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13                                                            
CONECT   15   11   16   23                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   16                                                       
CONECT   23   15   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    7   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27    5   29                                                  
CONECT   29   28   30   52                                                  
CONECT   30   29   31   51                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37   33   39                                                  
CONECT   39   38                                                            
CONECT   40   36   41   48                                                  
CONECT   41   40   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   41                                                       
CONECT   48   40   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   30                                                            
CONECT   52   29                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₂₀O₁₆

Average Mass

708.5400 Da

Monoisotopic Mass

708.07513 Da

IUPAC Name

2-[(2E)-4-{8-[(5E)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl]-4-(methoxycarbonyl)-5,6-dioxo-5,6-dihydronaphthalen-2-yl}-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid

Traditional Name

[(2E)-4-{8-[(5E)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl]-4-(methoxycarbonyl)-5,6-dioxonaphthalen-2-yl}-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC(=CC2=C1C(=O)C(=O)C=C2C1=C(O)\C(OC1=O)=C(/C(O)=O)C1=CC=C(O)C=C1)C1=C(O)\C(OC1=O)=C(/C(O)=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C36H20O16/c1-50-34(47)20-11-15(22-28(41)30(51-35(22)48)23(32(43)44)13-2-6-16(37)7-3-13)10-18-19(12-21(39)27(40)25(18)20)26-29(42)31(52-36(26)49)24(33(45)46)14-4-8-17(38)9-5-14/h2-12,37-38,41-42H,1H3,(H,43,44)(H,45,46)/b30-23+,31-24+

InChI Key

WVBUSCCTVIGFGK-OQXOEEKASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	mehdi.beniddir@universite-paris-saclay.fr	Not Available	Not Available	2025-07-28	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	mehdi.beniddir@universite-paris-saclay.fr	Not Available	Not Available	2025-07-28	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, C2D6OS, experimental)	mehdi.beniddir@universite-paris-saclay.fr	Not Available	Not Available	2025-07-28	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	mehdi.beniddir@universite-paris-saclay.fr	Not Available	Not Available	2025-07-28	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C2D6OS, experimental)	mehdi.beniddir@universite-paris-saclay.fr	Not Available	Not Available	2025-07-28	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pisolithus arhizus		Not Available

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	ChemAxon
pKa (Strongest Acidic)	1.79	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	268.56 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	177.52 m³·mol⁻¹	ChemAxon
Polarizability	67.45 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Methylpisoquinone (NP0351368)

MOL for NP0351368 (Methylpisoquinone)

3D MOL for NP0351368 (Methylpisoquinone)

3D SDF for NP0351368 (Methylpisoquinone)

3D-SDF for NP0351368 (Methylpisoquinone)

PDB for NP0351368 (Methylpisoquinone)

3D PDB for NP0351368 (Methylpisoquinone)

SMILES for NP0351368 (Methylpisoquinone)

INCHI for NP0351368 (Methylpisoquinone)

Structure for NP0351368 (Methylpisoquinone)

3D Structure for NP0351368 (Methylpisoquinone)