NP-MRD: Showing NP-Card for 2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione (NP0258003)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 23:17:33 UTC

Updated at

2022-09-07 23:17:33 UTC

NP-MRD ID

NP0258003

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione

Description

2-Hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively. 2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione is found in Iris missouriensis and Sorghum bicolor. 2-Hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231521452D          

 26 26  0  0  0  0            999 V2000
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    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  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END

     RDKit          3D

 62 62  0  0  0  0  0  0  0  0999 V2000
    9.0473   -0.4152    1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3567   -0.4836    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076   -0.5235    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2117   -0.5896   -1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842   -0.7150   -1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820    0.2581   -0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268    0.4117    0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    1.4382    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540    1.0314    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -0.2756    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253   -0.6705    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702    0.3477    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939   -0.0941   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3380   -1.3691    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6128   -1.9482   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7365   -1.0103    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5920   -1.1676    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3118   -2.2493    1.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7222   -0.2895    1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4757   -0.4828    2.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0076    0.8186    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1988    1.0008   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4202    2.0454   -1.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1184    3.3820   -1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0454    0.1027   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084    0.3255   -1.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5665    0.5784    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8427   -1.1801    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3604   -0.5338    2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5056    0.4411   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5905   -1.3966   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6714    0.4162    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6232   -1.3637    0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6436    0.2407   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7014   -1.5045   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393   -1.7811   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705   -0.8356   -2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458    1.2467   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677   -0.1332   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479   -0.5843    1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664    0.6676    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    1.6020    1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800    2.3799    0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466    1.0462   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680    1.7889    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940   -1.1255    0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771   -0.1709    1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452   -1.6926    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054   -0.7201   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212    0.4888    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672    1.3231   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237   -0.1345   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6473    0.7027    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549   -1.1334    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5568   -2.1665    0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8242   -2.9490    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403   -2.0714   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7499   -3.1381    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8591    1.4907    0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6744    3.7545   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0501    3.5885   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4565    3.9809   -2.1239 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 18 58  1  0
 21 59  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
M  END


  Mrv1533004231521452D          

 26 26  0  0  0  0            999 V2000
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    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  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0258003

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h17,24H,3-16H2,1-2H3

> <INCHI_KEY>
LLHUGCSADCEHKM-UHFFFAOYSA-N

> <FORMULA>
C22H36O4

> <MOLECULAR_WEIGHT>
364.526

> <EXACT_MASS>
364.261359639

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
44.99529705353878

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
6.43

> <JCHEM_LOGP>
6.719137637333333

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.690878605030119

> <JCHEM_PKA_STRONGEST_BASIC>
-4.944394787023726

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
108.48589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002 -15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335 -15.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000 -15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336 -13.090   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337 -15.400   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.670 -16.170   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.004 -15.400   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.003 -17.710   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   25                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   16   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₆O₄

Average Mass

364.5260 Da

Monoisotopic Mass

364.26136 Da

IUPAC Name

2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione

Traditional Name

2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O

InChI Identifier

InChI=1S/C22H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h17,24H,3-16H2,1-2H3

InChI Key

LLHUGCSADCEHKM-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
Iris missouriensis	LOTUS Database	35616633
Sorghum bicolor	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

P-benzoquinones

Alternative Parents

Substituents

P-benzoquinone
Vinylogous ester
Vinylogous acid
Enol
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	6.43	ALOGPS
logP	6.72	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	5.69	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	108.49 m³·mol⁻¹	ChemAxon
Polarizability	45 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

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

4984595

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione (NP0258003)

MOL for NP0258003 (2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione)

3D MOL for NP0258003 (2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione)

3D SDF for NP0258003 (2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione)

3D-SDF for NP0258003 (2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione)

PDB for NP0258003 (2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione)

3D PDB for NP0258003 (2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione)

SMILES for NP0258003 (2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione)

INCHI for NP0258003 (2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione)

Structure for NP0258003 (2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione)

3D Structure for NP0258003 (2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione)