NP-MRD: Showing NP-Card for clathriadic acid (NP0034732)

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Record Information

Version

2.0

Created at

2021-06-20 18:22:39 UTC

Updated at

2021-06-30 00:05:19 UTC

NP-MRD ID

NP0034732

Secondary Accession Numbers

None

Natural Product Identification

Common Name

clathriadic acid

Provided By

JEOL Database JEOL Logo

Description

Clathriadic acid, also known as clathriadate, belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring. clathriadic acid is found in Clathria calla and Monanchora arbuscula. clathriadic acid was first documented in 2009 (Laville, R., et al.). Based on a literature review very few articles have been published on clathriadic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120223D          

 51 53  0  0  0  0            999 V2000
    4.7542   -4.7006   -3.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -3.2874   -3.4405 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3891   -2.7176   -3.2548 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4347   -1.2960   -2.6920 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0267   -0.7254   -2.5063 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0752    0.6938   -1.9369 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7015    1.3744   -1.8628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3389    0.6728   -0.9752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6987    1.3883   -1.0884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6557    0.7259   -0.1172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9820    1.4424    0.1359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3382    1.0709    1.5868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9830    0.9112    2.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763    0.8975    3.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048    1.0004    4.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442    0.5986    4.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866    1.6558    5.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058    0.7435    3.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083    0.6613    5.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012    0.6520    2.7207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756    0.6723    1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8635   -2.7150   -4.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5455    0.6793   -0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211    1.3119   -2.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    2.4009   -1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    1.4584   -2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4721   -0.3637   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837    2.4528   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876    1.3245   -2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7627    1.1522   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499    2.5297    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6252    1.6422    5.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367    0.3366    5.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431   -0.0697    5.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728    0.5677    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 14 13  1  0  0  0  0
 15 16  2  0  0  0  0
 18 20  1  0  0  0  0
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 20 21  2  0  0  0  0
  8  7  1  0  0  0  0
 22 10  1  0  0  0  0
  7  6  1  0  0  0  0
 21 23  1  0  0  0  0
  6  5  1  0  0  0  0
 23  8  1  0  0  0  0
 18 19  1  0  0  0  0
  8  9  1  0  0  0  0
  5  4  1  0  0  0  0
  9 10  1  0  0  0  0
  4  3  1  0  0  0  0
 22 13  2  0  0  0  0
  3  2  1  0  0  0  0
 13 12  1  0  0  0  0
  2  1  1  0  0  0  0
 22 21  1  0  0  0  0
 23 51  1  0  0  0  0
  8 39  1  6  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 17 47  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  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
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
M  CHG  1  22   1
M  END

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
    4.7542   -4.7006   -3.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -3.2874   -3.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891   -2.7176   -3.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4347   -1.2960   -2.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267   -0.7254   -2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0752    0.6938   -1.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    1.3744   -1.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389    0.6728   -0.9752 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.9820    1.4424    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6048    1.0004    4.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442    0.5986    4.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866    1.6558    5.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6083    0.6613    5.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012    0.6520    2.7207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756    0.6723    1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786    0.7601    1.2142 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.0936    0.6655    0.4112 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700   -5.0884   -4.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0876    1.3245   -2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6252    1.6422    5.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367    0.3366    5.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431   -0.0697    5.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728    0.5677    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 14 15  1  0
 14 18  2  0
 15 17  1  0
 14 13  1  0
 15 16  2  0
 18 20  1  0
 10 42  1  6
 20 21  2  0
  8  7  1  0
 22 10  1  0
  7  6  1  0
 21 23  1  0
  6  5  1  0
 23  8  1  0
 18 19  1  0
  8  9  1  0
  5  4  1  0
  9 10  1  0
  4  3  1  0
 22 13  2  0
  3  2  1  0
 13 12  1  0
  2  1  1  0
 22 21  1  0
 23 51  1  0
  8 39  1  6
 12 45  1  0
 12 46  1  0
 11 43  1  0
 11 44  1  0
 17 47  1  0
  7 37  1  0
  7 38  1  0
  6 35  1  0
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  4 31  1  0
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  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
  9 40  1  0
  9 41  1  0
M  CHG  1  22   1
M  END


  Mrv1652306202120223D          

 51 53  0  0  0  0            999 V2000
    4.7542   -4.7006   -3.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -3.2874   -3.4405 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.0752    0.6938   -1.9369 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.9530    1.6898    6.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252    1.6422    5.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367    0.3366    5.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431   -0.0697    5.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728    0.5677    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 14 13  1  0  0  0  0
 15 16  2  0  0  0  0
 18 20  1  0  0  0  0
 10 42  1  6  0  0  0
 20 21  2  0  0  0  0
  8  7  1  0  0  0  0
 22 10  1  0  0  0  0
  7  6  1  0  0  0  0
 21 23  1  0  0  0  0
  6  5  1  0  0  0  0
 23  8  1  0  0  0  0
 18 19  1  0  0  0  0
  8  9  1  0  0  0  0
  5  4  1  0  0  0  0
  9 10  1  0  0  0  0
  4  3  1  0  0  0  0
 22 13  2  0  0  0  0
  3  2  1  0  0  0  0
 13 12  1  0  0  0  0
  2  1  1  0  0  0  0
 22 21  1  0  0  0  0
 23 51  1  0  0  0  0
  8 39  1  6  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 17 47  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  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
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
M  CHG  1  22   1
M  END
> <DATABASE_ID>
NP0034732

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(N=C2N([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]3([H])[N+]2=C1C([H])([H])C3([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H27N3O2/c1-3-4-5-6-7-8-13-11-14-9-10-15-16(17(22)23)12(2)19-18(20-13)21(14)15/h13-14H,3-11H2,1-2H3,(H,22,23)/p+1/t13-,14+/m1/s1

> <INCHI_KEY>
POLLUERWBGBCBB-KGLIPLIRSA-O

> <FORMULA>
C18H28N3O2

> <MOLECULAR_WEIGHT>
318.44

> <EXACT_MASS>
318.217603574

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.70239291981099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,6R)-11-carboxy-6-heptyl-10-methyl-7,9,12lambda5-triazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),8,10-trien-12-ylium

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-1.4375013558050784

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.234688980280925

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7795978226676485

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3909888770559573

> <JCHEM_POLAR_SURFACE_AREA>
66.1

> <JCHEM_REFRACTIVITY>
92.01799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,6R)-11-carboxy-6-heptyl-10-methyl-7,9,12lambda5-triazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),8,10-trien-12-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
    4.7542   -4.7006   -3.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -3.2874   -3.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891   -2.7176   -3.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4347   -1.2960   -2.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267   -0.7254   -2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0752    0.6938   -1.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    1.3744   -1.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389    0.6728   -0.9752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6987    1.3883   -1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557    0.7259   -0.1172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9820    1.4424    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3382    1.0709    1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830    0.9112    2.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763    0.8975    3.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048    1.0004    4.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442    0.5986    4.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866    1.6558    5.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058    0.7435    3.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083    0.6613    5.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012    0.6520    2.7207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756    0.6723    1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786    0.7601    1.2142 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.0936    0.6655    0.4112 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700   -5.0884   -4.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599   -4.7220   -4.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140   -5.3735   -3.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3235   -3.2959   -2.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3693   -2.6480   -4.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -3.3632   -2.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635   -2.7150   -4.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0064   -0.6512   -3.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596   -1.2986   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636   -1.3809   -1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034   -0.7183   -3.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455    0.6793   -0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211    1.3119   -2.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    2.4009   -1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    1.4584   -2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4721   -0.3637   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837    2.4528   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876    1.3245   -2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8200   -0.3321   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7627    1.1522   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499    2.5297    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9235    1.8668    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8852    0.1240    1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530    1.6898    6.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252    1.6422    5.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367    0.3366    5.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431   -0.0697    5.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728    0.5677    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 14 15  1  0
 14 18  2  0
 15 17  1  0
 14 13  1  0
 15 16  2  0
 18 20  1  0
 10 42  1  6
 20 21  2  0
  8  7  1  0
 22 10  1  0
  7  6  1  0
 21 23  1  0
  6  5  1  0
 23  8  1  0
 18 19  1  0
  8  9  1  0
  5  4  1  0
  9 10  1  0
  4  3  1  0
 22 13  2  0
  3  2  1  0
 13 12  1  0
  2  1  1  0
 22 21  1  0
 23 51  1  0
  8 39  1  6
 12 45  1  0
 12 46  1  0
 11 43  1  0
 11 44  1  0
 17 47  1  0
  7 37  1  0
  7 38  1  0
  6 35  1  0
  6 36  1  0
  5 33  1  0
  5 34  1  0
 19 48  1  0
 19 49  1  0
 19 50  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
  9 40  1  0
  9 41  1  0
M  CHG  1  22   1
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       4.754  -4.701  -4.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.795  -3.287  -3.441  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.389  -2.718  -3.255  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.435  -1.296  -2.692  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.027  -0.725  -2.506  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.075   0.694  -1.937  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.702   1.374  -1.863  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.339   0.673  -0.975  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.699   1.388  -1.088  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.656   0.726  -0.117  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.982   1.442   0.136  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.338   1.071   1.587  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.983   0.911   2.191  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.576   0.898   3.516  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.605   1.000   4.560  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.744   0.599   4.430  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.187   1.656   5.647  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.206   0.744   3.743  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.608   0.661   5.120  0.00  0.00           C+0
HETATM   20  N   UNK     0      -0.301   0.652   2.721  0.00  0.00           N+0
HETATM   21  C   UNK     0      -0.776   0.672   1.463  0.00  0.00           C+0
HETATM   22  N   UNK     0      -2.079   0.760   1.214  0.00  0.00           N+1
HETATM   23  N   UNK     0       0.094   0.666   0.411  0.00  0.00           N+0
HETATM   24  H   UNK     0       5.770  -5.088  -4.125  0.00  0.00           H+0
HETATM   25  H   UNK     0       4.260  -4.722  -4.976  0.00  0.00           H+0
HETATM   26  H   UNK     0       4.214  -5.373  -3.326  0.00  0.00           H+0
HETATM   27  H   UNK     0       5.324  -3.296  -2.480  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.369  -2.648  -4.121  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.818  -3.363  -2.577  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.864  -2.715  -4.218  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.006  -0.651  -3.370  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.960  -1.299  -1.729  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.464  -1.381  -1.833  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.503  -0.718  -3.470  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.546   0.679  -0.947  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.721   1.312  -2.574  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.853   2.401  -1.503  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.304   1.458  -2.882  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.472  -0.364  -1.306  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.584   2.453  -0.845  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.088   1.325  -2.111  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.820  -0.332  -0.360  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.763   1.152  -0.573  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.850   2.530   0.062  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.923   1.867   2.055  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.885   0.124   1.629  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.953   1.690   6.263  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.625   1.642   5.603  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.437   0.337   5.065  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.143  -0.070   5.734  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.073   0.568   0.661  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   33   34                                             
CONECT    6    7    5   35   36                                             
CONECT    7    8    6   37   38                                             
CONECT    8    7   23    9   39                                             
CONECT    9    8   10   40   41                                             
CONECT   10   11   42   22    9                                             
CONECT   11   10   12   43   44                                             
CONECT   12   11   13   45   46                                             
CONECT   13   14   22   12                                                  
CONECT   14   15   18   13                                                  
CONECT   15   14   17   16                                                  
CONECT   16   15                                                            
CONECT   17   15   47                                                       
CONECT   18   14   20   19                                                  
CONECT   19   18   48   49   50                                             
CONECT   20   18   21                                                       
CONECT   21   20   23   22                                                  
CONECT   22   10   13   21                                                  
CONECT   23   21    8   51                                                  
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    5                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   17                                                            
CONECT   48   19                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   23                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

RDKit          3D

51 53  0  0  0  0  0  0  0  0999 V2000
    4.7542   -4.7006   -3.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -3.2874   -3.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891   -2.7176   -3.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4347   -1.2960   -2.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267   -0.7254   -2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0752    0.6938   -1.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    1.3744   -1.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389    0.6728   -0.9752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6987    1.3883   -1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557    0.7259   -0.1172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9820    1.4424    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3382    1.0709    1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830    0.9112    2.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763    0.8975    3.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048    1.0004    4.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442    0.5986    4.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866    1.6558    5.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058    0.7435    3.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083    0.6613    5.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012    0.6520    2.7207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756    0.6723    1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786    0.7601    1.2142 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.0936    0.6655    0.4112 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700   -5.0884   -4.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599   -4.7220   -4.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140   -5.3735   -3.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3235   -3.2959   -2.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3693   -2.6480   -4.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -3.3632   -2.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635   -2.7150   -4.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0064   -0.6512   -3.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596   -1.2986   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636   -1.3809   -1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034   -0.7183   -3.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455    0.6793   -0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211    1.3119   -2.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    2.4009   -1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    1.4584   -2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4721   -0.3637   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837    2.4528   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876    1.3245   -2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8200   -0.3321   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7627    1.1522   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499    2.5297    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9235    1.8668    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8852    0.1240    1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530    1.6898    6.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252    1.6422    5.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367    0.3366    5.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431   -0.0697    5.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728    0.5677    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 14 15  1  0
 14 18  2  0
 15 17  1  0
 14 13  1  0
 15 16  2  0
 18 20  1  0
 10 42  1  6
 20 21  2  0
  8  7  1  0
 22 10  1  0
  7  6  1  0
 21 23  1  0
  6  5  1  0
 23  8  1  0
 18 19  1  0
  8  9  1  0
  5  4  1  0
  9 10  1  0
  4  3  1  0
 22 13  2  0
  3  2  1  0
 13 12  1  0
  2  1  1  0
 22 21  1  0
 23 51  1  0
  8 39  1  6
 12 45  1  0
 12 46  1  0
 11 43  1  0
 11 44  1  0
 17 47  1  0
  7 37  1  0
  7 38  1  0
  6 35  1  0
  6 36  1  0
  5 33  1  0
  5 34  1  0
 19 48  1  0
 19 49  1  0
 19 50  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
  9 40  1  0
  9 41  1  0
M  CHG  1  22   1
M  END

View in JSmol

Synonyms

Value	Source
Clathriadate	Generator

Chemical Formula

C₁₈H₂₈N₃O₂

Average Mass

318.4400 Da

Monoisotopic Mass

318.21760 Da

IUPAC Name

(4S,6R)-11-carboxy-6-heptyl-10-methyl-7,9,12lambda5-triazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),8,10-trien-12-ylium

Traditional Name

(4S,6R)-11-carboxy-6-heptyl-10-methyl-7,9,12lambda5-triazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),8,10-trien-12-ylium

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C(N=C2N([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]3([H])[N+]2=C1C([H])([H])C3([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C18H27N3O2/c1-3-4-5-6-7-8-13-11-14-9-10-15-16(17(22)23)12(2)19-18(20-13)21(14)15/h13-14H,3-11H2,1-2H3,(H,22,23)/p+1/t13-,14+/m1/s1

InChI Key

POLLUERWBGBCBB-KGLIPLIRSA-O

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Clathria calla	JEOL database	Laville, R., et al, J. Nat. Prod. 72, 1589 (2009)
Monanchora arbuscula	JEOL database	Laville, R., et al, J. Nat. Prod. 72, 1589 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Pyrimidinecarboxylic acids

Alternative Parents

Substituents

Pyrimidine-5-carboxylic acid
Secondary aliphatic/aromatic amine
Vinylogous amide
Heteroaromatic compound
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Secondary amine
Azacycle
Organic oxide
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.41	ALOGPS
logP	-1.4	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	2.78	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.1 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	92.02 m³·mol⁻¹	ChemAxon
Polarizability	37.7 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

25056070

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44480980

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Laville, R., et al. (2009). Laville, R., et al, J. Nat. Prod. 72, 1589 (2009). J. Nat. Prod..

Showing NP-Card for clathriadic acid (NP0034732)

MOL for NP0034732 (clathriadic acid)

3D MOL for NP0034732 (clathriadic acid)

3D SDF for NP0034732 (clathriadic acid)

3D-SDF for NP0034732 (clathriadic acid)

PDB for NP0034732 (clathriadic acid)

3D PDB for NP0034732 (clathriadic acid)

SMILES for NP0034732 (clathriadic acid)

INCHI for NP0034732 (clathriadic acid)

Structure for NP0034732 (clathriadic acid)

3D Structure for NP0034732 (clathriadic acid)