NP-MRD: Showing NP-Card for Art1 (NP0008028)

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Record Information

Version

2.0

Created at

2020-12-09 05:38:45 UTC

Updated at

2021-07-15 16:59:14 UTC

NP-MRD ID

NP0008028

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Art1

Provided By

NPAtlas

Description

Art1 is found in Articulospora sp. Art1 was first documented in 2008 (PMID: 18838822). Based on a literature review very few articles have been published on ART1.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106063D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242106063D          

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   -5.1470    0.2537    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637   -0.9033    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372   -0.0496   -0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699    1.2523    2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890    2.1614    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801    0.0573    2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092    1.8269    2.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056    1.7282    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148   -0.0529    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    0.1595   -2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952    0.8547   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707   -1.0842   -3.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1411   -0.3700   -2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4629   -0.7433   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2755   -0.1828   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0568   -0.6267    2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5546   -0.1753    4.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    0.4377    3.7034 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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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  2  0  0  0  0
 15 17  1  0  0  0  0
 13 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  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 12  1  0  0  0  0
 26 19  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 20 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 25 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008028

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C1=C(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(O[H])=C2C(O[H])=C([H])C(O[H])=C([H])C2=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O6/c1-2-3-4-5-6-7-8-9-17(24)20-15(12-19(26)27)10-14-11-16(23)13-18(25)21(14)22(20)28/h10-11,13,23,25,28H,2-9,12H2,1H3,(H,26,27)

> <INCHI_KEY>
APHFXDBDLKPMTA-UHFFFAOYSA-N

> <FORMULA>
C22H28O6

> <MOLECULAR_WEIGHT>
388.46

> <EXACT_MASS>
388.188588622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
43.39991855660696

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-decanoyl-4,5,7-trihydroxynaphthalen-2-yl)acetic acid

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
5.709938917666667

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.010625570125232

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7690391230984344

> <JCHEM_PKA_STRONGEST_BASIC>
-5.378910979318516

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
106.99519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-decanoyl-4,5,7-trihydroxynaphthalen-2-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 57  0  0  0  0  0  0  0  0999 V2000
   -6.9246   -0.5011   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5915    0.8069   -2.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9123    1.8153   -1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540    1.4737   -0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4653    0.2646    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260    0.0280    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5164    1.1626    1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    0.9375    1.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019    0.7566    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    0.5419    1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    0.6609    2.6512 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878    0.2215    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745    0.0466   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5988    0.0333   -1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -1.3027   -1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152   -2.2535   -0.9637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816   -1.5135   -2.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9801   -0.2320   -1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -0.3356   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3343   -0.6132   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4167   -0.7215    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7002   -0.9980   -0.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2285   -0.5489    1.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576   -0.2721    2.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779   -0.1009    3.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774   -0.1669    1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    0.1136    1.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377    0.2607    3.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3336   -1.3413   -2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9555   -0.5024   -0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9996   -0.8193   -1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5822    1.2730   -2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0042    0.6723   -3.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5973    2.0532   -0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9007    2.8161   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913    2.3911   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8242    1.4246   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6582   -0.6727   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1470    0.2537    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637   -0.9033    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372   -0.0496   -0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699    1.2523    2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890    2.1614    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801    0.0573    2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092    1.8269    2.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056    1.7282    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148   -0.0529    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    0.1595   -2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952    0.8547   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707   -1.0842   -3.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1411   -0.3700   -2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4629   -0.7433   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2755   -0.1828   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0568   -0.6267    2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5546   -0.1753    4.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    0.4377    3.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 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  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 12  1  0
 26 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 14 48  1  0
 14 49  1  0
 17 50  1  0
 18 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 25 55  1  0
 28 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      -6.925  -0.501  -1.571  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.591   0.807  -2.190  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.912   1.815  -1.334  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.554   1.474  -0.828  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.465   0.265   0.026  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.026   0.028   0.522  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.516   1.163   1.349  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.125   0.938   1.868  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.102   0.757   0.717  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.203   0.542   1.357  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.219   0.661   2.651  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.488   0.222   0.785  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.675   0.047  -0.558  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.599   0.033  -1.591  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.945  -1.303  -1.692  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.315  -2.253  -0.964  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.082  -1.514  -2.594  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.980  -0.232  -1.007  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.050  -0.336  -0.162  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.334  -0.613  -0.628  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.417  -0.722   0.206  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.700  -0.998  -0.251  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.229  -0.549   1.559  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.958  -0.272   2.041  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.778  -0.101   3.396  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.877  -0.167   1.179  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.592   0.114   1.665  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.538   0.261   3.007  0.00  0.00           O+0
HETATM   29  H   UNK     0      -6.334  -1.341  -2.004  0.00  0.00           H+0
HETATM   30  H   UNK     0      -6.955  -0.502  -0.478  0.00  0.00           H+0
HETATM   31  H   UNK     0      -8.000  -0.819  -1.848  0.00  0.00           H+0
HETATM   32  H   UNK     0      -7.582   1.273  -2.490  0.00  0.00           H+0
HETATM   33  H   UNK     0      -6.004   0.672  -3.158  0.00  0.00           H+0
HETATM   34  H   UNK     0      -6.597   2.053  -0.448  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.901   2.816  -1.880  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.191   2.391  -0.273  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.824   1.425  -1.700  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.658  -0.673  -0.578  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.147   0.254   0.873  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.064  -0.903   1.093  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.437  -0.050  -0.419  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.170   1.252   2.241  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.589   2.161   0.843  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.080   0.057   2.510  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.809   1.827   2.420  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.106   1.728   0.143  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.515  -0.053   0.133  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.092   0.160  -2.620  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.895   0.855  -1.558  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.071  -1.084  -3.507  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.141  -0.370  -2.067  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.463  -0.743  -1.676  0.00  0.00           H+0
HETATM   53  H   UNK     0       9.275  -0.183  -0.491  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.057  -0.627   2.248  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.555  -0.175   4.029  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.958   0.438   3.703  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3   32   33                                             
CONECT    3    2    4   34   35                                             
CONECT    4    3    5   36   37                                             
CONECT    5    4    6   38   39                                             
CONECT    6    5    7   40   41                                             
CONECT    7    6    8   42   43                                             
CONECT    8    7    9   44   45                                             
CONECT    9    8   10   46   47                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   27                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   48   49                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   50                                                       
CONECT   18   13   19   51                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21   52                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   53                                                       
CONECT   23   21   24   54                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   55                                                       
CONECT   26   24   27   19                                                  
CONECT   27   26   28   12                                                  
CONECT   28   27   56                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   20                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   25                                                            
CONECT   56   28                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  114    0
END

RDKit          3D

56 57  0  0  0  0  0  0  0  0999 V2000
   -6.9246   -0.5011   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5915    0.8069   -2.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9123    1.8153   -1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540    1.4737   -0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4653    0.2646    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260    0.0280    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5164    1.1626    1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1019    0.7566    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    0.5419    1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    0.6609    2.6512 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878    0.2215    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745    0.0466   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7002   -0.9980   -0.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2285   -0.5489    1.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576   -0.2721    2.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779   -0.1009    3.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774   -0.1669    1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    0.1136    1.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377    0.2607    3.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3336   -1.3413   -2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9555   -0.5024   -0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9996   -0.8193   -1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5822    1.2730   -2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0042    0.6723   -3.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5973    2.0532   -0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9007    2.8161   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913    2.3911   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8242    1.4246   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6582   -0.6727   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1470    0.2537    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637   -0.9033    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372   -0.0496   -0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699    1.2523    2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890    2.1614    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801    0.0573    2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092    1.8269    2.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056    1.7282    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148   -0.0529    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    0.1595   -2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952    0.8547   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707   -1.0842   -3.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1411   -0.3700   -2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4629   -0.7433   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2755   -0.1828   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0568   -0.6267    2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5546   -0.1753    4.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    0.4377    3.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 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  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 12  1  0
 26 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 14 48  1  0
 14 49  1  0
 17 50  1  0
 18 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 25 55  1  0
 28 56  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-(3-Decanoyl-4,5,7-trihydroxynaphthalen-2-yl)acetate	Generator

Chemical Formula

C₂₂H₂₈O₆

Average Mass

388.4600 Da

Monoisotopic Mass

388.18859 Da

IUPAC Name

2-(3-decanoyl-4,5,7-trihydroxynaphthalen-2-yl)acetic acid

Traditional Name

(3-decanoyl-4,5,7-trihydroxynaphthalen-2-yl)acetic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)C1=C(CC(O)=O)C=C2C=C(O)C=C(O)C2=C1O

InChI Identifier

InChI=1S/C22H28O6/c1-2-3-4-5-6-7-8-9-17(24)20-15(12-19(26)27)10-14-11-16(23)13-18(25)21(14)22(20)28/h10-11,13,23,25,28H,2-9,12H2,1H3,(H,26,27)

InChI Key

APHFXDBDLKPMTA-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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Articulospora sp.	NPAtlas	18838822

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthols and derivatives

Direct Parent

Naphthols and derivatives

Alternative Parents

Substituents

Butyrophenone
2-naphthol
1-naphthol
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	4.45	ALOGPS
logP	5.71	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.77	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	107 m³·mol⁻¹	ChemAxon
Polarizability	43.4 Å³	ChemAxon
Number of Rings	2	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

NPA006644

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28285597

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102479496

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sugahara H, Kondo T, Okada M, Ikeda Y, Kaida K, Fudou R, Mizuno T, Sakagami Y: Articulospora sp. produces Art1, an inhibitor of bacterial histidine kinase. Biosci Biotechnol Biochem. 2008 Oct;72(10):2521-5. doi: 10.1271/bbb.80021. Epub 2008 Oct 7. [PubMed:18838822 ]

Showing NP-Card for Art1 (NP0008028)

MOL for NP0008028 (Art1)

3D MOL for NP0008028 (Art1)

3D SDF for NP0008028 (Art1)

3D-SDF for NP0008028 (Art1)

PDB for NP0008028 (Art1)

3D PDB for NP0008028 (Art1)

SMILES for NP0008028 (Art1)

INCHI for NP0008028 (Art1)

Structure for NP0008028 (Art1)

3D Structure for NP0008028 (Art1)