NP-MRD: Showing NP-Card for 3-heptadecyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione (NP0330282)

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Record Information

Version

1.0

Created at

2022-09-12 15:28:41 UTC

Updated at

2022-09-12 15:28:41 UTC

NP-MRD ID

NP0330282

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-heptadecyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione

Description

3-heptadecyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione is found in Hapalopilus mutans. It was first documented in 2017 (PMID: 29096055). Based on a literature review a significant number of articles have been published on 2-Heptadecyl-3,6-dihydroxy-1,4-benzoquinone (PMID: 33971436) (PMID: 30831524) (PMID: 29747503) (PMID: 28207022).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122217282D          

 27 27  0  0  0  0            999 V2000
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 O   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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  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  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END

     RDKit          3D

 65 65  0  0  0  0  0  0  0  0999 V2000
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    8.7429    0.6610    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2520   -0.5920    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2684   -0.4094   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244    0.2638    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3573    0.5537   -1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    1.2333   -1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913    0.4014   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399    1.0879   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    1.3805   -1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421    2.0661   -1.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5925    1.8684   -0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7082   -1.1546    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3670   -2.2947    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0926   -2.8097    0.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3485   -3.0357    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0689   -4.1345    1.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7122   -2.5108    1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0728   -1.3775    0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3593   -0.9146    1.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0604   -0.6394    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4761    0.4326   -0.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5672    1.8283    2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4020    2.7537    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9480    1.8811    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2600    0.4403    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6380    0.9977    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1451   -1.2760    0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8966   -0.4080   -0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5511   -1.7314    2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0051   -2.3557    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9764    0.1762    1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880   -1.4556    1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300   -1.3824   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9533    0.1801   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2528   -0.3839    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936    1.2310    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636    1.2550   -1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196   -0.3606   -1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331    1.4715   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641    2.2053   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.2871    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083   -0.6228   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151    0.3878    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870    2.0336    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    0.3792   -2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171    1.9039   -2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224    2.2849   -2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094    3.0291   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303    1.0317    0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3970    0.2285   -1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9651    2.1368   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4637    2.7894   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4791    1.4827    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163    0.7662    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8162   -0.9611   -0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1130   -0.2353   -1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584   -2.3353    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4410   -3.0588    2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7970   -0.3705    0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 18 19  2  0
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 24 26  1  0
 26 27  2  0
 26 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
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  5 38  1  0
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 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 20 63  1  0
 23 64  1  0
 25 65  1  0
M  END


  Mrv1652309122217282D          

 27 27  0  0  0  0            999 V2000
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 O   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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  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  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0330282

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(26)20(24)18-21(25)23(19)27/h18,24,27H,2-17H2,1H3

> <INCHI_KEY>
FKMZHWYGAIHYCQ-UHFFFAOYSA-N

> <FORMULA>
C23H38O4

> <MOLECULAR_WEIGHT>
378.553

> <EXACT_MASS>
378.277009704

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.24643559019148

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-heptadecyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione

> <JCHEM_LOGP>
7.4954475779999985

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.67146051642547

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.363080437337705

> <JCHEM_PKA_STRONGEST_BASIC>
-5.244106641108563

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
112.93669999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-heptadecyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.340 -19.250   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.675 -19.250   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.008 -18.480   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      32.008 -16.940   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      33.342 -19.250   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      34.676 -18.480   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      33.342 -20.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      32.008 -23.100   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      29.341 -21.560   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   18   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₈O₄

Average Mass

378.5530 Da

Monoisotopic Mass

378.27701 Da

IUPAC Name

3-heptadecyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione

Traditional Name

3-heptadecyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O

InChI Identifier

InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(26)20(24)18-21(25)23(19)27/h18,24,27H,2-17H2,1H3

InChI Key

FKMZHWYGAIHYCQ-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Hapalopilus mutans	LOTUS Database	35616633

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	7.5	ChemAxon
pKa (Strongest Acidic)	5.36	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	112.94 m³·mol⁻¹	ChemAxon
Polarizability	47.25 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

Not Available

Chemspider ID

9008844

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10833544

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Darwish IA, Alzoman NZ, Alshehri JM, Darwish HW, Hamidaddin MA, Sayed AY: Innovative use of sigma and pi electron acceptors in the development of three high throughput 96-microwell spectrophotometric assays for crizotinib. Spectrochim Acta A Mol Biomol Spectrosc. 2021 Oct 5;259:119884. doi: 10.1016/j.saa.2021.119884. Epub 2021 Apr 30. [PubMed:33971436 ]
Ma HY, Zhao L, Guo LH, Zhang H, Chen FJ, Yu WC: Roles of reactive oxygen species (ROS) in the photocatalytic degradation of pentachlorophenol and its main toxic intermediates by TiO2/UV. J Hazard Mater. 2019 May 5;369:719-726. doi: 10.1016/j.jhazmat.2019.02.080. Epub 2019 Feb 22. [PubMed:30831524 ]
DeGayner JA, Wang K, Harris TD: A Ferric Semiquinoid Single-Chain Magnet via Thermally-Switchable Metal-Ligand Electron Transfer. J Am Chem Soc. 2018 May 30;140(21):6550-6553. doi: 10.1021/jacs.8b03949. Epub 2018 May 17. [PubMed:29747503 ]
Xie LN, Huang CH, Xu D, Li F, Zhu JG, Shen C, Shao B, Gao HY, Kalyanaraman B, Zhu BZ: Unusual Double Beckmann Fragmentation Reaction under Physiological Conditions. J Org Chem. 2017 Dec 15;82(24):13084-13092. doi: 10.1021/acs.joc.7b02106. Epub 2017 Nov 27. [PubMed:29096055 ]
Cao W, Zhu X, Liu P, Su S, Hu S, Wen Y, Wu X, Sheng T: Benzoquinone-bridged Co2 complexes with different magnetic anisotropy induced by solvent molecules. Dalton Trans. 2017 Mar 14;46(11):3435-3437. doi: 10.1039/c6dt04420d. [PubMed:28207022 ]
LOTUS database [Link]

Showing NP-Card for 3-heptadecyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione (NP0330282)

MOL for NP0330282 (3-heptadecyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione)

3D MOL for NP0330282 (3-heptadecyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione)

3D SDF for NP0330282 (3-heptadecyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione)

3D-SDF for NP0330282 (3-heptadecyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione)

PDB for NP0330282 (3-heptadecyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione)

3D PDB for NP0330282 (3-heptadecyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione)

SMILES for NP0330282 (3-heptadecyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione)

INCHI for NP0330282 (3-heptadecyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione)

Structure for NP0330282 (3-heptadecyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione)

3D Structure for NP0330282 (3-heptadecyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione)