NP-MRD: Showing NP-Card for B-5354b (NP0003507)

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Record Information

Version

2.0

Created at

2020-12-09 00:44:08 UTC

Updated at

2021-07-15 16:46:35 UTC

NP-MRD ID

NP0003507

Secondary Accession Numbers

None

Natural Product Identification

Common Name

B-5354b

Provided By

NPAtlas

Description

(2E,7E)-tetradeca-2,7-dien-1-yl 4-amino-3-hydroxybenzoate belongs to the class of organic compounds known as m-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is meta-substituted with a hydroxy group. B-5354b is found in Bacterium SANK 71896, Bacterium and Ruegeria. Based on a literature review very few articles have been published on (2E,7E)-tetradeca-2,7-dien-1-yl 4-amino-3-hydroxybenzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117483D          

 56 56  0  0  0  0            999 V2000
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   -7.0150    0.4984   -0.9192 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.8127   -0.7763   -2.1523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6605   -1.4710   -0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5408   -1.1164    2.3818 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.4272    0.8319   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

 56 56  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242117483D          

 56 56  0  0  0  0            999 V2000
   -7.2992    1.9631   -1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0150    0.4984   -0.9192 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.9522    1.1851   -3.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235    1.1296   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.7375   -2.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178   -1.4414   -2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   -2.5516   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0524    0.0794    0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947   -1.6480    2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959   -2.8149    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0851    2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503   -1.7777    3.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858   -0.6078    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646   -2.1997    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459    0.5135    2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -2.2047    2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149    0.4171    3.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663   -1.2303    4.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5454   -0.9907    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6236   -0.9376    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2911   -0.5705   -2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4021    1.1824   -2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7689    2.0078   -2.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363    1.3419   -0.9900 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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 18  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003507

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C([H])=C1N([H])[H])C(=O)OC([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25-21(24)18-14-15-19(22)20(23)17-18/h7-8,12-15,17,23H,2-6,9-11,16,22H2,1H3/b8-7+,13-12+

> <INCHI_KEY>
WLYHWIFEWQXUPV-GEJAPMDVSA-N

> <FORMULA>
C21H31NO3

> <MOLECULAR_WEIGHT>
345.483

> <EXACT_MASS>
345.230393862

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.051403478473624

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,7E)-tetradeca-2,7-dien-1-yl 4-amino-3-hydroxybenzoate

> <ALOGPS_LOGP>
6.62

> <JCHEM_LOGP>
6.045881315666667

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.989158660216084

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.934965892579253

> <JCHEM_PKA_STRONGEST_BASIC>
2.909315861839765

> <JCHEM_POLAR_SURFACE_AREA>
72.55

> <JCHEM_REFRACTIVITY>
106.72739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,7E)-tetradeca-2,7-dien-1-yl 4-amino-3-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 56  0  0  0  0  0  0  0  0999 V2000
   -7.2992    1.9631   -1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0150    0.4984   -0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4823    0.2323   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8282    0.7393   -2.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705    0.5761   -2.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127   -0.7763   -2.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605   -1.4710   -0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8275   -0.9571    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498   -1.7742    1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5408   -1.1164    2.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951   -1.1497    1.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914   -0.5092    2.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958   -1.1849    2.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967   -0.5564    3.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1743   -0.5509    2.6126 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2048    0.1180    1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767    0.6973    1.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081    0.1628    0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5748   -0.4660    0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7121   -0.4282    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7343    0.2406   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8991    0.2895   -1.8491 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5713    0.8695   -1.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5962    1.5441   -2.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    0.8319   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2290    2.3372   -2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3058    2.1533   -0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5857    2.5071   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3793   -0.0799   -1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4901    0.1110    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3345   -0.8485   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1377    0.7449    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3367    0.3131   -3.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0150    1.8717   -2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9522    1.1851   -3.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235    1.1296   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.7375   -2.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178   -1.4414   -2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   -2.5516   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0524    0.0794    0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947   -1.6480    2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959   -2.8149    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0851    2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503   -1.7777    3.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858   -0.6078    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646   -2.1997    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459    0.5135    2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -2.2047    2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149    0.4171    3.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663   -1.2303    4.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5454   -0.9907    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6236   -0.9376    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2911   -0.5705   -2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4021    1.1824   -2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7689    2.0078   -2.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363    1.3419   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 19 51  1  0
 20 52  1  0
 22 53  1  0
 22 54  1  0
 24 55  1  0
 25 56  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      -7.299   1.963  -1.026  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.015   0.498  -0.919  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.482   0.232  -0.861  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.828   0.739  -2.070  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.370   0.576  -2.201  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.813  -0.776  -2.152  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.660  -1.471  -0.882  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.828  -0.957   0.308  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.650  -1.774   1.569  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.541  -1.116   2.382  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.295  -1.150   1.485  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.791  -0.509   2.272  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.896  -1.185   2.571  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.997  -0.556   3.361  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.174  -0.551   2.613  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.205   0.118   1.401  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.177   0.697   1.012  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.408   0.163   0.566  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.575  -0.466   0.956  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.712  -0.428   0.175  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.734   0.241  -1.031  0.00  0.00           C+0
HETATM   22  N   UNK     0       8.899   0.290  -1.849  0.00  0.00           N+0
HETATM   23  C   UNK     0       6.571   0.870  -1.424  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.596   1.544  -2.642  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.427   0.832  -0.639  0.00  0.00           C+0
HETATM   26  H   UNK     0      -7.229   2.337  -2.070  0.00  0.00           H+0
HETATM   27  H   UNK     0      -8.306   2.153  -0.602  0.00  0.00           H+0
HETATM   28  H   UNK     0      -6.586   2.507  -0.356  0.00  0.00           H+0
HETATM   29  H   UNK     0      -7.379  -0.080  -1.790  0.00  0.00           H+0
HETATM   30  H   UNK     0      -7.490   0.111   0.004  0.00  0.00           H+0
HETATM   31  H   UNK     0      -5.335  -0.849  -0.775  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.138   0.745   0.053  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.337   0.313  -3.020  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.015   1.872  -2.201  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.952   1.185  -3.064  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.924   1.130  -1.291  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.821  -0.738  -2.719  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.418  -1.441  -2.883  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.375  -2.552  -0.858  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.052   0.079   0.487  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.595  -1.648   2.140  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.396  -2.815   1.347  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.799  -0.085   2.646  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.350  -1.778   3.244  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.486  -0.608   0.536  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.065  -2.200   1.232  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.646   0.514   2.584  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.970  -2.205   2.225  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.715   0.417   3.765  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.166  -1.230   4.238  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.545  -0.991   1.910  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.624  -0.938   0.512  0.00  0.00           H+0
HETATM   53  H   UNK     0       9.291  -0.571  -2.295  0.00  0.00           H+0
HETATM   54  H   UNK     0       9.402   1.182  -2.032  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.769   2.008  -2.950  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.536   1.342  -0.990  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3   29   30                                             
CONECT    3    2    4   31   32                                             
CONECT    4    3    5   33   34                                             
CONECT    5    4    6   35   36                                             
CONECT    6    5    7   37   38                                             
CONECT    7    6    8   39                                                  
CONECT    8    7    9   40                                                  
CONECT    9    8   10   41   42                                             
CONECT   10    9   11   43   44                                             
CONECT   11   10   12   45   46                                             
CONECT   12   11   13   47                                                  
CONECT   13   12   14   48                                                  
CONECT   14   13   15   49   50                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   25                                                  
CONECT   19   18   20   51                                                  
CONECT   20   19   21   52                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   53   54                                                  
CONECT   23   21   24   25                                                  
CONECT   24   23   55                                                       
CONECT   25   23   18   56                                                  
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   19                                                            
CONECT   52   20                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  112    0
END

RDKit          3D

56 56  0  0  0  0  0  0  0  0999 V2000
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   -3.5947   -1.6480    2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959   -2.8149    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.0851    2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503   -1.7777    3.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858   -0.6078    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646   -2.1997    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459    0.5135    2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -2.2047    2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149    0.4171    3.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663   -1.2303    4.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5454   -0.9907    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6236   -0.9376    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2911   -0.5705   -2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4021    1.1824   -2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7689    2.0078   -2.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363    1.3419   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
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  1 27  1  0
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  5 35  1  0
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  6 37  1  0
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  7 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
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 14 50  1  0
 19 51  1  0
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 24 55  1  0
 25 56  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,7E)-Tetradeca-2,7-dien-1-yl 4-amino-3-hydroxybenzoic acid	Generator

Chemical Formula

C₂₁H₃₁NO₃

Average Mass

345.4830 Da

Monoisotopic Mass

345.23039 Da

IUPAC Name

(2E,7E)-tetradeca-2,7-dien-1-yl 4-amino-3-hydroxybenzoate

Traditional Name

(2E,7E)-tetradeca-2,7-dien-1-yl 4-amino-3-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

CCCCCC\C=C\CCC\C=C\COC(=O)C1=CC(O)=C(N)C=C1

InChI Identifier

InChI=1S/C21H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25-21(24)18-14-15-19(22)20(23)17-18/h7-8,12-15,17,23H,2-6,9-11,16,22H2,1H3/b8-7+,13-12+

InChI Key

WLYHWIFEWQXUPV-GEJAPMDVSA-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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Bacterium SANK 71896	-	KNApSAcK
Bacterium; sewage; soil	LOTUS Database	35616633
Ruegeria	NPAtlas	11079796

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as m-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is meta-substituted with a hydroxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

m-Hydroxybenzoic acid esters

Alternative Parents

Substituents

M-hydroxybenzoic acid ester
Aminobenzoic acid or derivatives
O-aminophenol
Aminophenol
Benzoyl
Aniline or substituted anilines
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Carboxylic acid ester
Amino acid or derivatives
Carboxylic acid derivative
Primary amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	6.62	ALOGPS
logP	6.05	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	9.93	ChemAxon
pKa (Strongest Basic)	2.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.55 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	106.73 m³·mol⁻¹	ChemAxon
Polarizability	41.05 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA015323

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00015634

Chemspider ID

8038707

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9863011

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for B-5354b (NP0003507)

MOL for NP0003507 (B-5354b)

3D MOL for NP0003507 (B-5354b)

3D SDF for NP0003507 (B-5354b)

3D-SDF for NP0003507 (B-5354b)

PDB for NP0003507 (B-5354b)

3D PDB for NP0003507 (B-5354b)

SMILES for NP0003507 (B-5354b)

INCHI for NP0003507 (B-5354b)

Structure for NP0003507 (B-5354b)

3D Structure for NP0003507 (B-5354b)