NP-MRD: Showing NP-Card for methyl 4-[(2-hydroperoxy-7-methyl-3-methylidene-5-oxooct-6-en-1-yl)oxy]-3-methoxybenzoate (NP0310927)

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Record Information

Version

2.0

Created at

2022-09-11 06:34:39 UTC

Updated at

2022-09-11 06:34:40 UTC

NP-MRD ID

NP0310927

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 4-[(2-hydroperoxy-7-methyl-3-methylidene-5-oxooct-6-en-1-yl)oxy]-3-methoxybenzoate

Description

Methyl 4-[(2-hydroperoxy-7-methyl-3-methylidene-5-oxooct-6-en-1-yl)oxy]-3-methoxybenzoate belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group. methyl 4-[(2-hydroperoxy-7-methyl-3-methylidene-5-oxooct-6-en-1-yl)oxy]-3-methoxybenzoate is found in Trichocolea tomentella. Methyl 4-[(2-hydroperoxy-7-methyl-3-methylidene-5-oxooct-6-en-1-yl)oxy]-3-methoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151514122D          

 26 26  0  0  0  0            999 V2000
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   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
   -2.8579    1.6500    0.0000 O   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
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   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
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   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 O   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
  5 26  1  0  0  0  0
M  END

     RDKit          3D

 50 50  0  0  0  0  0  0  0  0999 V2000
   -1.7687    0.2979   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -0.6487    0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787   -0.5306    1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037    0.6659    1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376    1.7358    1.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1592    0.8698    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6198    0.0278   -0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6500    0.5737   -1.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2336   -1.3794   -0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -1.8322    1.0536 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0403   -1.7366    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426   -0.6751    0.7335 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0869   -0.3816    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554   -1.1335   -0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127   -0.8149   -1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940    0.2686   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9280    0.6258   -1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4804   -0.0143   -2.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5969    1.7182   -0.8046 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8744    2.1240   -1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0368    1.0266    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740    0.6979    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778    1.4335    1.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    2.5413    2.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -2.9350    0.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481   -3.7914    1.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182    0.2455   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428    1.1468   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010   -0.5142    2.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261   -1.4550    1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5639    1.9312   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6000    0.6361   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3608    1.5872   -2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7519   -0.1452   -2.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7004   -1.9778   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611   -1.5169   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6100   -1.7766   -1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505   -1.9487    2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1388   -1.7501   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022   -2.6811    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160   -1.9822   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3611   -1.3950   -2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6794    1.4325   -0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1089    3.1012   -0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9292    2.2485   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527    1.8805    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967    3.2352    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    3.1124    2.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640    2.1425    2.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180   -4.2902    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 17  1  0
 17 18  2  0
 17 16  1  0
 16 15  2  0
 15 14  1  0
 14 13  2  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10 25  1  0
 25 26  1  0
 10  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 22 21  2  0
 21 16  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 15 42  1  0
 14 41  1  0
 11 39  1  0
 11 40  1  0
 10 38  1  1
 26 50  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 21 46  1  0
M  END


  Mrv1533004151514122D          

 26 26  0  0  0  0            999 V2000
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   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
   -2.8579    1.6500    0.0000 O   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
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   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
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   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 O   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
  5 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0310927

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CC=C(OCC(OO)C(=C)CC(=O)C=C(C)C)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O7/c1-12(2)8-15(20)9-13(3)18(26-22)11-25-16-7-6-14(19(21)24-5)10-17(16)23-4/h6-8,10,18,22H,3,9,11H2,1-2,4-5H3

> <INCHI_KEY>
MOOXEOIDEFSGSX-UHFFFAOYSA-N

> <FORMULA>
C19H24O7

> <MOLECULAR_WEIGHT>
364.394

> <EXACT_MASS>
364.152203113

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.41885987469738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-[(2-hydroperoxy-7-methyl-3-methylidene-5-oxooct-6-en-1-yl)oxy]-3-methoxybenzoate

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
3.295233475000001

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.735355633806158

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.699840475967848

> <JCHEM_PKA_STRONGEST_BASIC>
-4.175220882571124

> <JCHEM_POLAR_SURFACE_AREA>
91.29

> <JCHEM_REFRACTIVITY>
96.1878

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-[(2-hydroperoxy-7-methyl-3-methylidene-5-oxooct-6-en-1-yl)oxy]-3-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.335   3.080   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.335   7.700   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   26                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    8   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23    5                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Value	Source
Methyl 4-[(2-hydroperoxy-7-methyl-3-methylidene-5-oxooct-6-en-1-yl)oxy]-3-methoxybenzoic acid	Generator
3-Methoxy-4-[(2-hydroperoxy-7-methyl-3-methylene-5-oxo-6-octenyl)oxy]benzoate methyl ester	Generator

Chemical Formula

C₁₉H₂₄O₇

Average Mass

364.3940 Da

Monoisotopic Mass

364.15220 Da

IUPAC Name

methyl 4-[(2-hydroperoxy-7-methyl-3-methylidene-5-oxooct-6-en-1-yl)oxy]-3-methoxybenzoate

Traditional Name

methyl 4-[(2-hydroperoxy-7-methyl-3-methylidene-5-oxooct-6-en-1-yl)oxy]-3-methoxybenzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC=C(OCC(OO)C(=C)CC(=O)C=C(C)C)C(OC)=C1

InChI Identifier

InChI=1S/C19H24O7/c1-12(2)8-15(20)9-13(3)18(26-22)11-25-16-7-6-14(19(21)24-5)10-17(16)23-4/h6-8,10,18,22H,3,9,11H2,1-2,4-5H3

InChI Key

MOOXEOIDEFSGSX-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
Trichocolea tomentella	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

M-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

M-methoxybenzoic acid or derivatives
Aromatic monoterpenoid
Benzoate ester
Monocyclic monoterpenoid
Monoterpenoid
Phenoxy compound
Anisole
Methoxybenzene
Benzoyl
Phenol ether
Alkyl aryl ether
Acryloyl-group
Alpha,beta-unsaturated ketone
Enone
Methyl ester
Ketone
Carboxylic acid ester
Hydroperoxide
Ether
Alkyl hydroperoxide
Carboxylic acid derivative
Peroxol
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic 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	2.27	ALOGPS
logP	3.3	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.29 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	96.19 m³·mol⁻¹	ChemAxon
Polarizability	38.42 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

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

101141716

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 4-[(2-hydroperoxy-7-methyl-3-methylidene-5-oxooct-6-en-1-yl)oxy]-3-methoxybenzoate (NP0310927)

MOL for NP0310927 (methyl 4-[(2-hydroperoxy-7-methyl-3-methylidene-5-oxooct-6-en-1-yl)oxy]-3-methoxybenzoate)

3D MOL for NP0310927 (methyl 4-[(2-hydroperoxy-7-methyl-3-methylidene-5-oxooct-6-en-1-yl)oxy]-3-methoxybenzoate)

3D SDF for NP0310927 (methyl 4-[(2-hydroperoxy-7-methyl-3-methylidene-5-oxooct-6-en-1-yl)oxy]-3-methoxybenzoate)

3D-SDF for NP0310927 (methyl 4-[(2-hydroperoxy-7-methyl-3-methylidene-5-oxooct-6-en-1-yl)oxy]-3-methoxybenzoate)

PDB for NP0310927 (methyl 4-[(2-hydroperoxy-7-methyl-3-methylidene-5-oxooct-6-en-1-yl)oxy]-3-methoxybenzoate)

3D PDB for NP0310927 (methyl 4-[(2-hydroperoxy-7-methyl-3-methylidene-5-oxooct-6-en-1-yl)oxy]-3-methoxybenzoate)

SMILES for NP0310927 (methyl 4-[(2-hydroperoxy-7-methyl-3-methylidene-5-oxooct-6-en-1-yl)oxy]-3-methoxybenzoate)

INCHI for NP0310927 (methyl 4-[(2-hydroperoxy-7-methyl-3-methylidene-5-oxooct-6-en-1-yl)oxy]-3-methoxybenzoate)

Structure for NP0310927 (methyl 4-[(2-hydroperoxy-7-methyl-3-methylidene-5-oxooct-6-en-1-yl)oxy]-3-methoxybenzoate)

3D Structure for NP0310927 (methyl 4-[(2-hydroperoxy-7-methyl-3-methylidene-5-oxooct-6-en-1-yl)oxy]-3-methoxybenzoate)