NP-MRD: Showing NP-Card for (1r,5s,8r,9r,13r,17s,18r,22s,25r,26s,30r,34s)-9,26-bis(carboxymethyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontane-8,25-dicarboxylic acid (NP0232765)

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Record Information

Version

2.0

Created at

2022-09-06 14:06:31 UTC

Updated at

2022-09-06 14:06:31 UTC

NP-MRD ID

NP0232765

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,5s,8r,9r,13r,17s,18r,22s,25r,26s,30r,34s)-9,26-bis(carboxymethyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontane-8,25-dicarboxylic acid

Description

(1R,5S,8R,9R,13R,17S,18R,22S,25R,26S,30R,34S)-9,26-bis(carboxymethyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]Tetratriacontane-8,25-dicarboxylic acid belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. (1r,5s,8r,9r,13r,17s,18r,22s,25r,26s,30r,34s)-9,26-bis(carboxymethyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontane-8,25-dicarboxylic acid is found in Cryptoporus volvatus. Based on a literature review very few articles have been published on (1R,5S,8R,9R,13R,17S,18R,22S,25R,26S,30R,34S)-9,26-bis(carboxymethyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]Tetratriacontane-8,25-dicarboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062216062D          

 56 60  0  0  1  0            999 V2000
   10.1697   -0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5755    0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1563    1.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5620    1.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3870    1.8566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8062    1.1461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2254    0.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6312    1.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0369    1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    2.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7928    2.5750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2486    3.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4788    3.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9625    3.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2859    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6568    5.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5037    4.7157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6520    5.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4290    5.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5773    6.6162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0577    5.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793    4.7470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5929    5.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8392    5.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2603    6.0525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8795    4.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1690    4.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5650    3.3010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3900    3.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957    4.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8091    2.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4034    1.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5784    1.8722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1592    2.5827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7400    3.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3343    2.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9285    1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477    1.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1727    1.1538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7168    0.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867    0.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0029   -0.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6795   -0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3086   -1.4615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4617   -0.9869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3134   -1.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5365   -2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3882   -2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9078   -1.5416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2861   -1.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3725   -1.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1262   -2.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7051   -2.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0860   -0.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7964   -0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4004    0.4278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  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
  5 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  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
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  1  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 50 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56  2  1  6  0  0  0
  6 56  1  0  0  0  0
M  END

     RDKit          3D

116120  0  0  0  0  0  0  0  0999 V2000
   -4.2712    1.9990   -1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5391    1.3766   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615    0.5966   -1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   -0.0173   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393   -0.6566    0.7011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4928    0.3846    1.4325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7601    0.9503    2.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7335   -0.2817    2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6003   -1.7447    2.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2236   -2.2556    2.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1970   -1.7951    1.5212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9150   -1.4570    2.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982   -2.9411    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795   -3.4878    0.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217   -4.7044    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046   -5.5581    1.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943   -5.1582   -0.6267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3814   -4.4705   -1.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834   -5.0481   -3.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594   -4.5369   -4.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670   -6.1075   -3.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140   -5.0001   -0.6890 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3988   -6.2382   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090   -7.3789   -0.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901   -6.2011    1.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290   -3.9333    0.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -2.9294   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -1.6785    0.1439 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9083   -1.6957    1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -2.7948    1.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895   -0.4620    1.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052    0.7880    1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    0.7366    0.2629 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1394   -0.4180   -0.6827 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5794   -0.5638   -1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -0.3269   -1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984    0.9453   -2.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.1385   -1.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097    2.0361   -0.3502 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5050    3.1208    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    2.4931   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    3.8922    0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    4.6759    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    5.6568    1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169    4.2444   -0.3982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9604    4.4184   -1.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375    5.8062   -2.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691    6.7457   -1.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687    6.1676   -3.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180    4.8047   -0.0104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6602    5.6339    1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5011    5.3434    2.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    6.7804    1.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5366    3.7924   -0.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323    2.8750    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    1.4904    0.5321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0271    1.9491   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1233    2.5775   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751    1.1739   -1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298   -0.2433   -1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326   -0.7568   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707    0.7259    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453   -1.1240   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135    0.2847    3.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    1.8754    2.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    1.0665    2.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0673    0.2845    2.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465   -0.1215    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0220   -2.3546    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2278   -2.0137    3.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3057   -3.3842    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931   -2.0998    3.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050   -2.3342    2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573   -1.1714    3.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017   -0.6978    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968   -2.5491   -0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777   -3.6143    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399   -6.2567   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -3.3921   -1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845   -4.5459   -1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951   -7.0120   -2.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928   -4.7961   -1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -6.1030    1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751   -3.2793   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666   -2.8860   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813   -1.5395    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3528   -3.7232    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3482   -2.8357    2.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399   -0.3986    2.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3244   -0.5484    2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892    1.6396    1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1187    0.9856    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207    0.4711    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -1.3018   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1874   -1.0037   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25 83  1  0
 53113  1  0
M  END


  Mrv1652309062216062D          

 56 60  0  0  1  0            999 V2000
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    6.5784    1.8722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1592    2.5827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7400    3.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3343    2.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9285    1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3134   -1.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4004    0.4278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  1  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 50 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56  2  1  6  0  0  0
  6 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0232765

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12CCC[C@@]3(C)[C@H]1CCC(=C)[C@@H]3CO[C@H]([C@@H](CC(O)=O)C(=O)OC[C@]1(C)CCC[C@@]3(C)[C@H]1CCC(=C)[C@@H]3CO[C@H]([C@H](CC(O)=O)C(=O)OC2)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H60O14/c1-23-9-11-29-39(3)13-7-15-41(29,5)27(23)19-53-33(35(47)48)25(17-31(43)44)37(51)56-22-40(4)14-8-16-42(6)28(24(2)10-12-30(40)42)20-54-34(36(49)50)26(18-32(45)46)38(52)55-21-39/h25-30,33-34H,1-2,7-22H2,3-6H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)/t25-,26+,27-,28-,29-,30-,33+,34+,39-,40-,41+,42+/m0/s1

> <INCHI_KEY>
WMUCAJUQTYPNME-KNZBAOOQSA-N

> <FORMULA>
C42H60O14

> <MOLECULAR_WEIGHT>
788.928

> <EXACT_MASS>
788.398306612

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
82.11038542092265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5S,8R,9R,13R,17S,18R,22S,25R,26S,30R,34S)-9,26-bis(carboxymethyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0^{5,34}.0^{13,18}.0^{17,22}]tetratriacontane-8,25-dicarboxylic acid

> <JCHEM_LOGP>
5.041435463999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.8210631343271215

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3683031531153635

> <JCHEM_POLAR_SURFACE_AREA>
220.26

> <JCHEM_REFRACTIVITY>
197.63340000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5S,8R,9R,13R,17S,18R,22S,25R,26S,30R,34S)-9,26-bis(carboxymethyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0^{5,34}.0^{13,18}.0^{17,22}]tetratriacontane-8,25-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      18.983  -0.557   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.741   0.784   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.958   2.110   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.716   3.451   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.256   3.466   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.038   2.139   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.821   0.813   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.578   2.154   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.336   3.495   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.553   4.821   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.013   4.807   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.864   6.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.427   6.231   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      20.463   7.432   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      19.200   8.313   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      19.893   9.689   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.740   8.803   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.017  10.318   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.467  10.835   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      19.744  12.350   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      20.641   9.838   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      16.201   8.861   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.040  10.393   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.633  11.019   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      17.286  11.298   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      14.708   8.483   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.382   7.701   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.255   6.162   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.795   6.176   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.552   7.517   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.577   4.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.820   3.509   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.280   3.495   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.497   4.821   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.715   6.147   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.957   4.807   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.200   3.466   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.982   2.139   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.522   2.154   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.671   0.870   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.108   0.730   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.072  -0.472   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      14.335  -1.353   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.643  -2.728   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      15.795  -1.842   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.518  -3.357   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.068  -3.875   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      13.791  -5.390   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      12.894  -2.878   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      17.334  -1.901   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.495  -3.432   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      18.902  -4.058   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      16.250  -4.338   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      18.827  -1.523   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      20.153  -0.740   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      21.281   0.798   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   56                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8   56                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    5   12   13                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   28   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   33   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   45   51   54                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   50   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55    2    6                                                  
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Value	Source
(1R,5S,8R,9R,13R,17S,18R,22S,25R,26S,30R,34S)-9,26-Bis(carboxymethyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0,.0,.0,]tetratriacontane-8,25-dicarboxylate	Generator

Chemical Formula

C₄₂H₆₀O₁₄

Average Mass

788.9280 Da

Monoisotopic Mass

788.39831 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@]12CCC[C@@]3(C)[C@H]1CCC(=C)[C@@H]3CO[C@H]([C@@H](CC(O)=O)C(=O)OC[C@]1(C)CCC[C@@]3(C)[C@H]1CCC(=C)[C@@H]3CO[C@H]([C@H](CC(O)=O)C(=O)OC2)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C42H60O14/c1-23-9-11-29-39(3)13-7-15-41(29,5)27(23)19-53-33(35(47)48)25(17-31(43)44)37(51)56-22-40(4)14-8-16-42(6)28(24(2)10-12-30(40)42)20-54-34(36(49)50)26(18-32(45)46)38(52)55-21-39/h25-30,33-34H,1-2,7-22H2,3-6H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)/t25-,26+,27-,28-,29-,30-,33+,34+,39-,40-,41+,42+/m0/s1

InChI Key

WMUCAJUQTYPNME-KNZBAOOQSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Cryptoporus volvatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Macrolide
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	5.04	ChemAxon
pKa (Strongest Acidic)	3.37	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	220.26 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	197.63 m³·mol⁻¹	ChemAxon
Polarizability	82.11 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163195541

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,5s,8r,9r,13r,17s,18r,22s,25r,26s,30r,34s)-9,26-bis(carboxymethyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontane-8,25-dicarboxylic acid (NP0232765)

MOL for NP0232765 ((1r,5s,8r,9r,13r,17s,18r,22s,25r,26s,30r,34s)-9,26-bis(carboxymethyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontane-8,25-dicarboxylic acid)

3D MOL for NP0232765 ((1r,5s,8r,9r,13r,17s,18r,22s,25r,26s,30r,34s)-9,26-bis(carboxymethyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontane-8,25-dicarboxylic acid)

3D SDF for NP0232765 ((1r,5s,8r,9r,13r,17s,18r,22s,25r,26s,30r,34s)-9,26-bis(carboxymethyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontane-8,25-dicarboxylic acid)

3D-SDF for NP0232765 ((1r,5s,8r,9r,13r,17s,18r,22s,25r,26s,30r,34s)-9,26-bis(carboxymethyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontane-8,25-dicarboxylic acid)

PDB for NP0232765 ((1r,5s,8r,9r,13r,17s,18r,22s,25r,26s,30r,34s)-9,26-bis(carboxymethyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontane-8,25-dicarboxylic acid)

3D PDB for NP0232765 ((1r,5s,8r,9r,13r,17s,18r,22s,25r,26s,30r,34s)-9,26-bis(carboxymethyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontane-8,25-dicarboxylic acid)

SMILES for NP0232765 ((1r,5s,8r,9r,13r,17s,18r,22s,25r,26s,30r,34s)-9,26-bis(carboxymethyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontane-8,25-dicarboxylic acid)

INCHI for NP0232765 ((1r,5s,8r,9r,13r,17s,18r,22s,25r,26s,30r,34s)-9,26-bis(carboxymethyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontane-8,25-dicarboxylic acid)

Structure for NP0232765 ((1r,5s,8r,9r,13r,17s,18r,22s,25r,26s,30r,34s)-9,26-bis(carboxymethyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontane-8,25-dicarboxylic acid)

3D Structure for NP0232765 ((1r,5s,8r,9r,13r,17s,18r,22s,25r,26s,30r,34s)-9,26-bis(carboxymethyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontane-8,25-dicarboxylic acid)