NP-MRD: Showing NP-Card for 5-(3',3'-dimethylallyloxy)-2-methoxycarbonyl-3-methoxy-4-methylbenzoic acid (NP0010300)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 19:51:58 UTC

Updated at

2021-07-15 17:05:43 UTC

NP-MRD ID

NP0010300

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-(3',3'-dimethylallyloxy)-2-methoxycarbonyl-3-methoxy-4-methylbenzoic acid

Provided By

NPAtlas

Description

3-Methoxy-2-(methoxycarbonyl)-4-methyl-5-[(3-methylbut-2-en-1-yl)oxy]benzoic acid belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group. 5-(3',3'-dimethylallyloxy)-2-methoxycarbonyl-3-methoxy-4-methylbenzoic acid is found in Pestalotiopsis photiniae. 5-(3',3'-dimethylallyloxy)-2-methoxycarbonyl-3-methoxy-4-methylbenzoic acid was first documented in 2011 (PMID: 21915132). Based on a literature review very few articles have been published on 3-methoxy-2-(methoxycarbonyl)-4-methyl-5-[(3-methylbut-2-en-1-yl)oxy]benzoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107373D          

 42 42  0  0  0  0            999 V2000
   -6.0172   -0.8575   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6860   -0.7151    0.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057   -0.4184   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -0.2752   -2.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976   -0.2494   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143   -1.3085   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515   -2.6545   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   -3.6100   -0.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696   -2.9262   -1.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906   -1.0908   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    0.1720    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104    0.4108    0.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886   -0.5964    0.5547 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9741    0.0048    0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0295   -0.0380    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232    0.5849    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9211   -0.7007   -1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021    1.2252    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    2.5815    0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241    1.0189   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901    2.1057   -0.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    2.3894    1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6689   -0.7866    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2723   -0.0060   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1979   -1.7870   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667   -3.0053   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468   -1.8973   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -1.3707    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991   -1.0964   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401    0.4893    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679   -0.0446    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0091    0.6950   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908    1.5879    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -1.7381   -1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9258   -0.7574   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453   -0.1019   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410    2.8199    0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407    3.3687    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066    2.6918    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689    3.4101    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544    2.3483    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842    1.6758    1.9328 H   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
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  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  2  3  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20  5  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END

     RDKit          3D

 42 42  0  0  0  0  0  0  0  0999 V2000
   -6.0172   -0.8575   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6860   -0.7151    0.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057   -0.4184   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -0.2752   -2.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976   -0.2494   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143   -1.3085   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515   -2.6545   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   -3.6100   -0.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696   -2.9262   -1.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906   -1.0908   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    0.1720    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104    0.4108    0.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886   -0.5964    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741    0.0048    0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0295   -0.0380    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232    0.5849    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9211   -0.7007   -1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021    1.2252    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    2.5815    0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241    1.0189   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901    2.1057   -0.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    2.3894    1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6689   -0.7866    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2723   -0.0060   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1979   -1.7870   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667   -3.0053   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468   -1.8973   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -1.3707    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991   -1.0964   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401    0.4893    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679   -0.0446    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0091    0.6950   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908    1.5879    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -1.7381   -1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9258   -0.7574   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453   -0.1019   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410    2.8199    0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407    3.3687    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066    2.6918    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689    3.4101    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544    2.3483    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842    1.6758    1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 11 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 20  5  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  9 26  1  0
 10 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 16 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
M  END


  Mrv1652306242107373D          

 42 42  0  0  0  0            999 V2000
   -6.0172   -0.8575   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6860   -0.7151    0.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057   -0.4184   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -0.2752   -2.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976   -0.2494   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143   -1.3085   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515   -2.6545   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   -3.6100   -0.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696   -2.9262   -1.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906   -1.0908   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    0.1720    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104    0.4108    0.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886   -0.5964    0.5547 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9741    0.0048    0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0295   -0.0380    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232    0.5849    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9211   -0.7007   -1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021    1.2252    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    2.5815    0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241    1.0189   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901    2.1057   -0.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    2.3894    1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6689   -0.7866    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2723   -0.0060   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1979   -1.7870   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667   -3.0053   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468   -1.8973   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -1.3707    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991   -1.0964   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401    0.4893    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679   -0.0446    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0091    0.6950   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908    1.5879    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -1.7381   -1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9258   -0.7574   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453   -0.1019   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410    2.8199    0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407    3.3687    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066    2.6918    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689    3.4101    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544    2.3483    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842    1.6758    1.9328 H   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
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  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  2  3  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20  5  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010300

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H20O6/c1-9(2)6-7-22-12-8-11(15(17)18)13(16(19)21-5)14(20-4)10(12)3/h6,8H,7H2,1-5H3,(H,17,18)

> <INCHI_KEY>
JHZWDWULMWXMAU-UHFFFAOYSA-N

> <FORMULA>
C16H20O6

> <MOLECULAR_WEIGHT>
308.33

> <EXACT_MASS>
308.125988364

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.823401113411705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methoxy-2-(methoxycarbonyl)-4-methyl-5-[(3-methylbut-2-en-1-yl)oxy]benzoic acid

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
3.1936306356666666

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.847882211048633

> <JCHEM_PKA_STRONGEST_BASIC>
-4.599864362176627

> <JCHEM_POLAR_SURFACE_AREA>
82.06000000000002

> <JCHEM_REFRACTIVITY>
82.4253

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methoxy-2-(methoxycarbonyl)-4-methyl-5-[(3-methylbut-2-en-1-yl)oxy]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 42 42  0  0  0  0  0  0  0  0999 V2000
   -6.0172   -0.8575   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6860   -0.7151    0.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057   -0.4184   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -0.2752   -2.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976   -0.2494   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143   -1.3085   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515   -2.6545   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   -3.6100   -0.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696   -2.9262   -1.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906   -1.0908   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    0.1720    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104    0.4108    0.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886   -0.5964    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741    0.0048    0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0295   -0.0380    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232    0.5849    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9211   -0.7007   -1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021    1.2252    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    2.5815    0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241    1.0189   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901    2.1057   -0.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    2.3894    1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6689   -0.7866    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2723   -0.0060   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1979   -1.7870   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667   -3.0053   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468   -1.8973   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -1.3707    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991   -1.0964   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401    0.4893    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679   -0.0446    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0091    0.6950   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908    1.5879    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -1.7381   -1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9258   -0.7574   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453   -0.1019   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410    2.8199    0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407    3.3687    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066    2.6918    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689    3.4101    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544    2.3483    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842    1.6758    1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 11 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 20  5  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  9 26  1  0
 10 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 16 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.017  -0.858  -0.313  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.686  -0.715   0.115  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.706  -0.418  -0.791  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.014  -0.275  -2.013  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.298  -0.249  -0.455  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.414  -1.309  -0.467  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.851  -2.655  -0.818  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.035  -3.610  -0.825  0.00  0.00           O+0
HETATM    9  O   UNK     0      -3.170  -2.926  -1.155  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.091  -1.091  -0.140  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.385   0.172   0.204  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.710   0.411   0.536  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.689  -0.596   0.555  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.974   0.005   0.947  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.029  -0.038   0.150  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.323   0.585   0.582  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.921  -0.701  -1.161  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.502   1.225   0.214  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.023   2.582   0.577  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.824   1.019  -0.111  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.690   2.106  -0.090  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.365   2.389   1.141  0.00  0.00           C+0
HETATM   23  H   UNK     0      -6.669  -0.787   0.590  0.00  0.00           H+0
HETATM   24  H   UNK     0      -6.272  -0.006  -0.961  0.00  0.00           H+0
HETATM   25  H   UNK     0      -6.198  -1.787  -0.888  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.367  -3.005  -2.155  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.647  -1.897  -0.134  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.372  -1.371   1.307  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.699  -1.096  -0.413  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.040   0.489   1.914  0.00  0.00           H+0
HETATM   31  H   UNK     0       6.768  -0.045   1.371  0.00  0.00           H+0
HETATM   32  H   UNK     0       7.009   0.695  -0.283  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.091   1.588   1.010  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.563  -1.738  -1.008  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.926  -0.757  -1.628  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.245  -0.102  -1.793  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.941   2.820   0.038  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.741   3.369   0.218  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.207   2.692   1.649  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.069   3.410   1.523  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.454   2.348   1.026  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.084   1.676   1.933  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   20                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   26                                                       
CONECT   10    6   11   27                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   28   29                                             
CONECT   14   13   15   30                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   31   32   33                                             
CONECT   17   15   34   35   36                                             
CONECT   18   11   19   20                                                  
CONECT   19   18   37   38   39                                             
CONECT   20   18   21    5                                                  
CONECT   21   20   22                                                       
CONECT   22   21   40   41   42                                             
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    9                                                            
CONECT   27   10                                                            
CONECT   28   13                                                            
CONECT   29   13                                                            
CONECT   30   14                                                            
CONECT   31   16                                                            
CONECT   32   16                                                            
CONECT   33   16                                                            
CONECT   34   17                                                            
CONECT   35   17                                                            
CONECT   36   17                                                            
CONECT   37   19                                                            
CONECT   38   19                                                            
CONECT   39   19                                                            
CONECT   40   22                                                            
CONECT   41   22                                                            
CONECT   42   22                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   84    0
END

RDKit          3D

42 42  0  0  0  0  0  0  0  0999 V2000
   -6.0172   -0.8575   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6860   -0.7151    0.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057   -0.4184   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -0.2752   -2.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976   -0.2494   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143   -1.3085   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515   -2.6545   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   -3.6100   -0.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696   -2.9262   -1.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906   -1.0908   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    0.1720    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104    0.4108    0.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886   -0.5964    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741    0.0048    0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0295   -0.0380    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232    0.5849    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9211   -0.7007   -1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021    1.2252    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    2.5815    0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241    1.0189   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901    2.1057   -0.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    2.3894    1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6689   -0.7866    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2723   -0.0060   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1979   -1.7870   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667   -3.0053   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468   -1.8973   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -1.3707    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991   -1.0964   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401    0.4893    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679   -0.0446    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0091    0.6950   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908    1.5879    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -1.7381   -1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9258   -0.7574   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453   -0.1019   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410    2.8199    0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407    3.3687    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066    2.6918    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689    3.4101    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544    2.3483    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842    1.6758    1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 11 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 20  5  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  9 26  1  0
 10 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 16 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Value	Source
3-Methoxy-2-(methoxycarbonyl)-4-methyl-5-[(3-methylbut-2-en-1-yl)oxy]benzoate	Generator
5-(3',3'-Dimethylallyloxy)-2-methoxycarbonyl-3-methoxy-4-methylbenzoate	Generator

Chemical Formula

C₁₆H₂₀O₆

Average Mass

308.3300 Da

Monoisotopic Mass

308.12599 Da

IUPAC Name

3-methoxy-2-(methoxycarbonyl)-4-methyl-5-[(3-methylbut-2-en-1-yl)oxy]benzoic acid

Traditional Name

3-methoxy-2-(methoxycarbonyl)-4-methyl-5-[(3-methylbut-2-en-1-yl)oxy]benzoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(OC)C(C)=C(OCC=C(C)C)C=C1C(O)=O

InChI Identifier

InChI=1S/C16H20O6/c1-9(2)6-7-22-12-8-11(15(17)18)13(16(19)21-5)14(20-4)10(12)3/h6,8H,7H2,1-5H3,(H,17,18)

InChI Key

JHZWDWULMWXMAU-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Pestalotiopsis photiniae	NPAtlas	21915132

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 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

O-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

M-methoxybenzoic acid or derivatives
O-methoxybenzoic acid or derivatives
Benzoate ester
Benzoic acid
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Alkyl aryl ether
Toluene
Methyl ester
Carboxylic acid ester
Ether
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen 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	2.58	ALOGPS
logP	3.19	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.85	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	82.43 m³·mol⁻¹	ChemAxon
Polarizability	32.82 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

NPAtlas ID

NPA011286

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78434893

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56834142

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yang XL, Zhang S, Hu QB, Luo DQ, Zhang Y: Phthalide derivatives with antifungal activities against the plant pathogens isolated from the liquid culture of Pestalotiopsis photiniae. J Antibiot (Tokyo). 2011 Nov;64(11):723-7. doi: 10.1038/ja.2011.82. Epub 2011 Sep 14. [PubMed:21915132 ]

Showing NP-Card for 5-(3',3'-dimethylallyloxy)-2-methoxycarbonyl-3-methoxy-4-methylbenzoic acid (NP0010300)

MOL for NP0010300 (5-(3',3'-dimethylallyloxy)-2-methoxycarbonyl-3-methoxy-4-methylbenzoic acid)

3D MOL for NP0010300 (5-(3',3'-dimethylallyloxy)-2-methoxycarbonyl-3-methoxy-4-methylbenzoic acid)

3D SDF for NP0010300 (5-(3',3'-dimethylallyloxy)-2-methoxycarbonyl-3-methoxy-4-methylbenzoic acid)

3D-SDF for NP0010300 (5-(3',3'-dimethylallyloxy)-2-methoxycarbonyl-3-methoxy-4-methylbenzoic acid)

PDB for NP0010300 (5-(3',3'-dimethylallyloxy)-2-methoxycarbonyl-3-methoxy-4-methylbenzoic acid)

3D PDB for NP0010300 (5-(3',3'-dimethylallyloxy)-2-methoxycarbonyl-3-methoxy-4-methylbenzoic acid)

SMILES for NP0010300 (5-(3',3'-dimethylallyloxy)-2-methoxycarbonyl-3-methoxy-4-methylbenzoic acid)

INCHI for NP0010300 (5-(3',3'-dimethylallyloxy)-2-methoxycarbonyl-3-methoxy-4-methylbenzoic acid)

Structure for NP0010300 (5-(3',3'-dimethylallyloxy)-2-methoxycarbonyl-3-methoxy-4-methylbenzoic acid)

3D Structure for NP0010300 (5-(3',3'-dimethylallyloxy)-2-methoxycarbonyl-3-methoxy-4-methylbenzoic acid)