NP-MRD: Showing NP-Card for benzoic acid 2-(butoxycarbonyl)benzyl ester (NP0040482)

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Record Information

Version

2.0

Created at

2021-06-20 22:38:02 UTC

Updated at

2021-06-30 00:14:25 UTC

NP-MRD ID

NP0040482

Secondary Accession Numbers

None

Natural Product Identification

Common Name

benzoic acid 2-(butoxycarbonyl)benzyl ester

Provided By

JEOL Database JEOL Logo

Description

Butyl 2-[(benzoyloxy)methyl]benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. benzoic acid 2-(butoxycarbonyl)benzyl ester is found in Streptomyces isolate. benzoic acid 2-(butoxycarbonyl)benzyl ester was first documented in 2011 (Shaaban, K. A., et al.). Based on a literature review very few articles have been published on butyl 2-[(benzoyloxy)methyl]benzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100383D          

 43 44  0  0  0  0            999 V2000
    2.1248    0.3386   -5.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.1387   -3.6433 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1466   -1.5639   -3.3599 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7562   -2.0398   -1.9633 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3293   -2.1420   -1.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075   -2.5835   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841   -2.9021    0.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815   -2.7189   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965   -3.9517   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -4.1735   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3389   -3.1642   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335   -1.9279   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491   -1.6775   -1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -0.3146   -1.4987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0100    0.1671   -0.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366    1.3445   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259    2.0206   -1.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232    1.7126    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141    0.8613    1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267    1.2505    2.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523    2.4869    1.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703    3.3378    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597    2.9522   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711    1.3583   -5.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    0.3400   -5.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283   -0.3054   -5.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770   -0.0917   -3.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581    0.5434   -2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -2.2392   -4.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373   -1.6118   -3.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270   -1.3382   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992   -3.0272   -1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219   -4.7423    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665   -5.1317    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129   -3.3356   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -1.1524   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5144   -0.3885   -2.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971    0.3921   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472   -0.1114    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279    0.5850    2.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404    2.7866    2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    4.3009    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713    3.6221   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  2  0  0  0  0
 18 19  2  0  0  0  0
 12 11  1  0  0  0  0
 19 20  1  0  0  0  0
 11 10  2  0  0  0  0
 20 21  2  0  0  0  0
 13 14  1  0  0  0  0
 21 22  1  0  0  0  0
  9  8  2  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 14 15  1  0  0  0  0
  8  6  1  0  0  0  0
  6  7  2  0  0  0  0
 15 16  1  0  0  0  0
  6  5  1  0  0  0  0
  8 13  1  0  0  0  0
  5  4  1  0  0  0  0
 16 17  2  0  0  0  0
  4  3  1  0  0  0  0
 10  9  1  0  0  0  0
  3  2  1  0  0  0  0
 16 18  1  0  0  0  0
  2  1  1  0  0  0  0
 11 35  1  0  0  0  0
 10 34  1  0  0  0  0
  9 33  1  0  0  0  0
 12 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END

     RDKit          3D

 43 44  0  0  0  0  0  0  0  0999 V2000
    2.1248    0.3386   -5.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.1387   -3.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466   -1.5639   -3.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562   -2.0398   -1.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -2.1420   -1.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075   -2.5835   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841   -2.9021    0.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815   -2.7189   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965   -3.9517   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -4.1735   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3389   -3.1642   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335   -1.9279   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491   -1.6775   -1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -0.3146   -1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    0.1671   -0.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366    1.3445   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259    2.0206   -1.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232    1.7126    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141    0.8613    1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267    1.2505    2.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523    2.4869    1.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703    3.3378    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597    2.9522   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711    1.3583   -5.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    0.3400   -5.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283   -0.3054   -5.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770   -0.0917   -3.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581    0.5434   -2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -2.2392   -4.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373   -1.6118   -3.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270   -1.3382   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992   -3.0272   -1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219   -4.7423    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665   -5.1317    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129   -3.3356   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -1.1524   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5144   -0.3885   -2.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971    0.3921   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472   -0.1114    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279    0.5850    2.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404    2.7866    2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    4.3009    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713    3.6221   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  2  0
 18 19  2  0
 12 11  1  0
 19 20  1  0
 11 10  2  0
 20 21  2  0
 13 14  1  0
 21 22  1  0
  9  8  2  0
 22 23  2  0
 23 18  1  0
 14 15  1  0
  8  6  1  0
  6  7  2  0
 15 16  1  0
  6  5  1  0
  8 13  1  0
  5  4  1  0
 16 17  2  0
  4  3  1  0
 10  9  1  0
  3  2  1  0
 16 18  1  0
  2  1  1  0
 11 35  1  0
 10 34  1  0
  9 33  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
  4 31  1  0
  4 32  1  0
  3 29  1  0
  3 30  1  0
  2 27  1  0
  2 28  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
M  END


  Mrv1652306212100383D          

 43 44  0  0  0  0            999 V2000
    2.1248    0.3386   -5.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.1387   -3.6433 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1466   -1.5639   -3.3599 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7562   -2.0398   -1.9633 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3293   -2.1420   -1.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075   -2.5835   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841   -2.9021    0.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815   -2.7189   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965   -3.9517   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -4.1735   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3389   -3.1642   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335   -1.9279   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491   -1.6775   -1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -0.3146   -1.4987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0100    0.1671   -0.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366    1.3445   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259    2.0206   -1.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232    1.7126    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141    0.8613    1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267    1.2505    2.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523    2.4869    1.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703    3.3378    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597    2.9522   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711    1.3583   -5.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    0.3400   -5.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283   -0.3054   -5.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770   -0.0917   -3.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581    0.5434   -2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -2.2392   -4.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373   -1.6118   -3.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270   -1.3382   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992   -3.0272   -1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219   -4.7423    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665   -5.1317    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129   -3.3356   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -1.1524   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5144   -0.3885   -2.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971    0.3921   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472   -0.1114    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279    0.5850    2.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404    2.7866    2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    4.3009    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713    3.6221   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  2  0  0  0  0
 18 19  2  0  0  0  0
 12 11  1  0  0  0  0
 19 20  1  0  0  0  0
 11 10  2  0  0  0  0
 20 21  2  0  0  0  0
 13 14  1  0  0  0  0
 21 22  1  0  0  0  0
  9  8  2  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 14 15  1  0  0  0  0
  8  6  1  0  0  0  0
  6  7  2  0  0  0  0
 15 16  1  0  0  0  0
  6  5  1  0  0  0  0
  8 13  1  0  0  0  0
  5  4  1  0  0  0  0
 16 17  2  0  0  0  0
  4  3  1  0  0  0  0
 10  9  1  0  0  0  0
  3  2  1  0  0  0  0
 16 18  1  0  0  0  0
  2  1  1  0  0  0  0
 11 35  1  0  0  0  0
 10 34  1  0  0  0  0
  9 33  1  0  0  0  0
 12 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040482

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)OC([H])([H])C1=C([H])C([H])=C([H])C([H])=C1C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O4/c1-2-3-13-22-19(21)17-12-8-7-11-16(17)14-23-18(20)15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3

> <INCHI_KEY>
HMTYHCPIUBGVOL-UHFFFAOYSA-N

> <FORMULA>
C19H20O4

> <MOLECULAR_WEIGHT>
312.365

> <EXACT_MASS>
312.136159124

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.83711848322633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl 2-[(benzoyloxy)methyl]benzoate

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
5.028571876

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.605322192336167

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
88.59480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl 2-[(benzoyloxy)methyl]benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 43 44  0  0  0  0  0  0  0  0999 V2000
    2.1248    0.3386   -5.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.1387   -3.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466   -1.5639   -3.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562   -2.0398   -1.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -2.1420   -1.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075   -2.5835   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841   -2.9021    0.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815   -2.7189   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965   -3.9517   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -4.1735   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3389   -3.1642   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335   -1.9279   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491   -1.6775   -1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -0.3146   -1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    0.1671   -0.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366    1.3445   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259    2.0206   -1.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232    1.7126    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141    0.8613    1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267    1.2505    2.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523    2.4869    1.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703    3.3378    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597    2.9522   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711    1.3583   -5.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    0.3400   -5.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283   -0.3054   -5.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770   -0.0917   -3.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581    0.5434   -2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -2.2392   -4.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373   -1.6118   -3.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270   -1.3382   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992   -3.0272   -1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219   -4.7423    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665   -5.1317    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129   -3.3356   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -1.1524   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5144   -0.3885   -2.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971    0.3921   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472   -0.1114    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279    0.5850    2.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404    2.7866    2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    4.3009    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713    3.6221   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  2  0
 18 19  2  0
 12 11  1  0
 19 20  1  0
 11 10  2  0
 20 21  2  0
 13 14  1  0
 21 22  1  0
  9  8  2  0
 22 23  2  0
 23 18  1  0
 14 15  1  0
  8  6  1  0
  6  7  2  0
 15 16  1  0
  6  5  1  0
  8 13  1  0
  5  4  1  0
 16 17  2  0
  4  3  1  0
 10  9  1  0
  3  2  1  0
 16 18  1  0
  2  1  1  0
 11 35  1  0
 10 34  1  0
  9 33  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
  4 31  1  0
  4 32  1  0
  3 29  1  0
  3 30  1  0
  2 27  1  0
  2 28  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       2.125   0.339  -5.013  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.670  -0.139  -3.643  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.147  -1.564  -3.360  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.756  -2.040  -1.963  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.329  -2.142  -1.872  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.108  -2.583  -0.666  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.584  -2.902   0.287  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.581  -2.719  -0.686  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.096  -3.952  -0.256  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.472  -4.173  -0.243  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.339  -3.164  -0.653  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.833  -1.928  -1.062  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.449  -1.678  -1.071  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.959  -0.315  -1.499  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.010   0.167  -0.544  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.437   1.345  -0.886  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.726   2.021  -1.861  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.623   1.713   0.090  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.014   0.861   1.133  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.027   1.250   2.013  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.652   2.487   1.858  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.270   3.338   0.821  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.260   2.952  -0.062  0.00  0.00           C+0
HETATM   24  H   UNK     0       1.771   1.358  -5.196  0.00  0.00           H+0
HETATM   25  H   UNK     0       3.217   0.340  -5.085  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.728  -0.305  -5.805  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.577  -0.092  -3.599  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.058   0.543  -2.878  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.714  -2.239  -4.108  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.237  -1.612  -3.459  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.127  -1.338  -1.207  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.199  -3.027  -1.787  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.422  -4.742   0.068  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.866  -5.132   0.086  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.413  -3.336  -0.646  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.535  -1.152  -1.366  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.514  -0.389  -2.497  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.797   0.392  -1.539  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.547  -0.111   1.272  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.328   0.585   2.819  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.440   2.787   2.544  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.760   4.301   0.699  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.971   3.622  -0.870  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    3    1   27   28                                             
CONECT    3    4    2   29   30                                             
CONECT    4    5    3   31   32                                             
CONECT    5    6    4                                                       
CONECT    6    8    7    5                                                  
CONECT    7    6                                                            
CONECT    8    9    6   13                                                  
CONECT    9    8   10   33                                                  
CONECT   10   11    9   34                                                  
CONECT   11   12   10   35                                                  
CONECT   12   13   11   36                                                  
CONECT   13   12   14    8                                                  
CONECT   14   13   15   37   38                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   19   23   16                                                  
CONECT   19   18   20   39                                                  
CONECT   20   19   21   40                                                  
CONECT   21   20   22   41                                                  
CONECT   22   21   23   42                                                  
CONECT   23   22   18   43                                                  
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    2                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   19                                                            
CONECT   40   20                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

RDKit          3D

43 44  0  0  0  0  0  0  0  0999 V2000
    2.1248    0.3386   -5.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.1387   -3.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466   -1.5639   -3.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562   -2.0398   -1.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -2.1420   -1.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075   -2.5835   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841   -2.9021    0.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815   -2.7189   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965   -3.9517   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -4.1735   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3389   -3.1642   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335   -1.9279   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491   -1.6775   -1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -0.3146   -1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    0.1671   -0.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366    1.3445   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259    2.0206   -1.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232    1.7126    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141    0.8613    1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267    1.2505    2.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523    2.4869    1.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703    3.3378    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597    2.9522   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711    1.3583   -5.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    0.3400   -5.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283   -0.3054   -5.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770   -0.0917   -3.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581    0.5434   -2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -2.2392   -4.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373   -1.6118   -3.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270   -1.3382   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992   -3.0272   -1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219   -4.7423    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665   -5.1317    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129   -3.3356   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -1.1524   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5144   -0.3885   -2.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971    0.3921   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472   -0.1114    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279    0.5850    2.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404    2.7866    2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    4.3009    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713    3.6221   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  2  0
 18 19  2  0
 12 11  1  0
 19 20  1  0
 11 10  2  0
 20 21  2  0
 13 14  1  0
 21 22  1  0
  9  8  2  0
 22 23  2  0
 23 18  1  0
 14 15  1  0
  8  6  1  0
  6  7  2  0
 15 16  1  0
  6  5  1  0
  8 13  1  0
  5  4  1  0
 16 17  2  0
  4  3  1  0
 10  9  1  0
  3  2  1  0
 16 18  1  0
  2  1  1  0
 11 35  1  0
 10 34  1  0
  9 33  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
  4 31  1  0
  4 32  1  0
  3 29  1  0
  3 30  1  0
  2 27  1  0
  2 28  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
Butyl 2-[(benzoyloxy)methyl]benzoic acid	Generator

Chemical Formula

C₁₉H₂₀O₄

Average Mass

312.3650 Da

Monoisotopic Mass

312.13616 Da

IUPAC Name

butyl 2-[(benzoyloxy)methyl]benzoate

Traditional Name

butyl 2-[(benzoyloxy)methyl]benzoate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)OC([H])([H])C1=C([H])C([H])=C([H])C([H])=C1C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C19H20O4/c1-2-3-13-22-19(21)17-12-8-7-11-16(17)14-23-18(20)15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3

InChI Key

HMTYHCPIUBGVOL-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
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
Streptomyces isolate	JEOL database	Shaaban, K. A., et al, J.Antibiot. 64, 205 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzyloxycarbonyl
Benzoate ester
Benzoyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	4.68	ALOGPS
logP	5.03	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	88.59 m³·mol⁻¹	ChemAxon
Polarizability	33.84 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

10477826

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15508095

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shaaban, K. A., et al. (2011). Shaaban, K. A., et al, J.Antibiot. 64, 205 (2011). J. Antibiotics.

Showing NP-Card for benzoic acid 2-(butoxycarbonyl)benzyl ester (NP0040482)

MOL for NP0040482 (benzoic acid 2-(butoxycarbonyl)benzyl ester)

3D MOL for NP0040482 (benzoic acid 2-(butoxycarbonyl)benzyl ester)

3D SDF for NP0040482 (benzoic acid 2-(butoxycarbonyl)benzyl ester)

3D-SDF for NP0040482 (benzoic acid 2-(butoxycarbonyl)benzyl ester)

PDB for NP0040482 (benzoic acid 2-(butoxycarbonyl)benzyl ester)

3D PDB for NP0040482 (benzoic acid 2-(butoxycarbonyl)benzyl ester)

SMILES for NP0040482 (benzoic acid 2-(butoxycarbonyl)benzyl ester)

INCHI for NP0040482 (benzoic acid 2-(butoxycarbonyl)benzyl ester)

Structure for NP0040482 (benzoic acid 2-(butoxycarbonyl)benzyl ester)

3D Structure for NP0040482 (benzoic acid 2-(butoxycarbonyl)benzyl ester)