NP-MRD: Showing NP-Card for 3-({21,32-bis[(3-carboxy-1-hydroxypropylidene)amino]-5,16,27-trihydroxy-2,13,24-trimethyl-4,11,15,22,26,33-hexaoxo-1,12,23-trioxa-5,16,27-triazacyclotritriacontan-10-yl}-c-hydroxycarbonimidoyl)propanoic acid (NP0210797)

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Record Information

Version

2.0

Created at

2022-09-05 08:46:07 UTC

Updated at

2022-09-05 08:46:07 UTC

NP-MRD ID

NP0210797

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-({21,32-bis[(3-carboxy-1-hydroxypropylidene)amino]-5,16,27-trihydroxy-2,13,24-trimethyl-4,11,15,22,26,33-hexaoxo-1,12,23-trioxa-5,16,27-triazacyclotritriacontan-10-yl}-c-hydroxycarbonimidoyl)propanoic acid

Description

3-({21,32-Bis[(3-carboxy-1-hydroxypropylidene)amino]-5,16,27-trihydroxy-2,13,24-trimethyl-4,11,15,22,26,33-hexaoxo-1,12,23-trioxa-5,16,27-triazacyclotritriacontan-10-yl}-C-hydroxycarbonimidoyl)propanoic acid belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. 3-({21,32-bis[(3-carboxy-1-hydroxypropylidene)amino]-5,16,27-trihydroxy-2,13,24-trimethyl-4,11,15,22,26,33-hexaoxo-1,12,23-trioxa-5,16,27-triazacyclotritriacontan-10-yl}-c-hydroxycarbonimidoyl)propanoic acid is found in Thalassospira profundimaris. Based on a literature review very few articles have been published on 3-({21,32-bis[(3-carboxy-1-hydroxypropylidene)amino]-5,16,27-trihydroxy-2,13,24-trimethyl-4,11,15,22,26,33-hexaoxo-1,12,23-trioxa-5,16,27-triazacyclotritriacontan-10-yl}-C-hydroxycarbonimidoyl)propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052210462D          

 69 69  0  0  0  0            999 V2000
    5.8117    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    4.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1399    5.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8456    4.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6061    5.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6572    3.9154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9069    3.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0574    3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301    2.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0276    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6002    0.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9977    0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8225    0.2317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2499    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8524    1.6603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0747    0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5020    1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1046    2.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2797    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    3.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5703   -0.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455   -0.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9678   -1.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5405   -1.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156   -1.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9379   -2.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5106   -3.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6858   -3.2968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081   -4.0370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7329   -4.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4807   -4.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6559   -4.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286   -5.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4037   -5.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063   -4.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814   -4.6737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541   -5.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516   -6.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -5.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019   -6.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771   -6.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -6.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796   -5.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4336   -3.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584   -4.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361   -3.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4635   -2.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -2.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660   -1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934   -1.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3182   -1.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711   -0.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232    0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258    1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531    1.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556    2.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830    3.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582    3.1752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308    2.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283    1.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060    2.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    3.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837    3.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564    2.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862    3.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1855    3.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607    3.8981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6129    4.5865    0.0000 O   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  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
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 59 58  1  4  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 64 66  1  0  0  0  0
 58 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
  2 69  1  0  0  0  0
M  END

     RDKit          3D

135135  0  0  0  0  0  0  0  0999 V2000
    6.8905    0.3361   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    0.0026   -0.0774 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6808    1.3347    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4936    2.4772   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0652    2.3589   -1.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540    3.6697    0.3827 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8766    4.2851    0.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    4.2715    1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4229    4.5937    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    5.0549    1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    4.4334    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257    5.5388    0.0827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3875    6.4020    1.1674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603    7.4680    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019    8.2155    2.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1618    9.3900   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701    9.6793   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743    8.7701   -0.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057   10.9879   -0.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471    4.9718   -0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005    4.6481   -1.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159    4.8173    0.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389    4.0599    1.0853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4856    4.6200    2.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2705    3.9523    0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6559    3.4647   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883    4.1716   -1.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3159    2.2179   -0.5127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9850    1.9640   -1.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2663    1.2456    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9258   -0.0365    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299   -0.9467   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228   -1.9348    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5492   -3.3349   -0.1979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9115   -3.2875   -0.7215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8752   -4.0146   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6970   -4.9657    0.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2046   -3.8543   -0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2989   -3.5037   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5172   -4.4957    1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8269   -4.5195    2.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5116   -5.4756    0.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585   -3.4833   -1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024   -2.8081   -2.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820   -4.2929   -1.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083   -5.6709   -0.9640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5973   -6.3055   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100   -6.0900   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1077   -6.4896   -1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500   -7.6845   -1.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491   -5.7058   -1.7875 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657   -5.6497   -3.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236   -4.9735   -1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660   -3.9434   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439   -2.7575    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7337   -3.1880    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7583   -2.9144   -0.7246 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0425   -2.7835   -0.0327 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0695   -3.4142   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9512   -4.2520   -1.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3729   -3.3141    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7876   -4.7136    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990   -4.6883    1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2403   -3.9050    2.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1511   -5.5012    0.8868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791   -1.7493   -1.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -1.8905   -2.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0784    1.2980    0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4961   -0.4140    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2276    0.3375   -1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1476   -0.7105    0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329    1.3491   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4148    1.3700    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899    4.7523    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    5.2008    1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2714    3.6219    2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901    5.3935   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856    3.7390   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309052210462D          

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M  END
> <DATABASE_ID>
NP0210797

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(=O)N(O)CCCCC(N=C(O)CCC(O)=O)C(=O)OC(C)CC(=O)N(O)CCCCC(N=C(O)CCC(O)=O)C(=O)OC(C)CC(=O)N(O)CCCCC(N=C(O)CCC(O)=O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C42H66N6O21/c1-25-22-34(52)46(64)19-7-5-11-29(44-32(50)14-17-38(57)58)41(62)68-27(3)24-36(54)48(66)21-9-6-12-30(45-33(51)15-18-39(59)60)42(63)69-26(2)23-35(53)47(65)20-8-4-10-28(40(61)67-25)43-31(49)13-16-37(55)56/h25-30,64-66H,4-24H2,1-3H3,(H,43,49)(H,44,50)(H,45,51)(H,55,56)(H,57,58)(H,59,60)

> <INCHI_KEY>
UQRIZEBFHSXLEZ-UHFFFAOYSA-N

> <FORMULA>
C42H66N6O21

> <MOLECULAR_WEIGHT>
991.011

> <EXACT_MASS>
990.428103169

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
99.68197253127342

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({21,32-bis[(3-carboxy-1-hydroxypropylidene)amino]-5,16,27-trihydroxy-2,13,24-trimethyl-4,11,15,22,26,33-hexaoxo-1,12,23-trioxa-5,16,27-triazacyclotritriacontan-10-yl}-C-hydroxycarbonimidoyl)propanoic acid

> <JCHEM_LOGP>
0.20753156799999942

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.905887609439697

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4414728057479618

> <JCHEM_PKA_STRONGEST_BASIC>
-5.697911093950913

> <JCHEM_POLAR_SURFACE_AREA>
410.19000000000005

> <JCHEM_REFRACTIVITY>
231.6147000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-({21,32-bis[(3-carboxy-1-hydroxypropylidene)amino]-5,16,27-trihydroxy-2,13,24-trimethyl-4,11,15,22,26,33-hexaoxo-1,12,23-trioxa-5,16,27-triazacyclotritriacontan-10-yl}-C-hydroxycarbonimidoyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      10.849   7.162   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.295   8.600   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.461   9.606   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.778   8.808   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.198   9.405   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      12.427   7.309   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      11.026   6.669   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.174   5.798   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.376   4.481   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.118   3.131   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.320   1.814   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.062   0.465   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      14.602   0.432   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      15.400   1.750   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.658   3.099   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.939   1.718   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.737   3.035   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.995   4.384   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      15.455   4.417   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      17.793   5.702   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.265  -0.853   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.725  -0.820   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.007  -2.202   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.209  -3.519   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -3.487   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.951  -4.869   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.153  -6.186   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.613  -6.154   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      12.895  -7.536   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0      14.435  -7.568   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.097  -8.853   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.558  -8.821   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.760 -10.138   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.220 -10.106   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.478  -8.756   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       5.939  -8.724   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       5.141 -10.041   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.883 -11.391   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.601 -10.009   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.804 -11.327   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.264 -11.294   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.466 -12.612   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.522  -9.945   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.276  -7.439   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.816  -7.471   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       7.534  -6.090   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.332  -4.772   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.871  -4.805   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.590  -3.423   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.388  -2.106   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       9.927  -2.138   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0       7.646  -0.756   0.000  0.00  0.00           N+0
HETATM   53  O   UNK     0       6.106  -0.724   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       8.443   0.561   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.701   1.911   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.499   3.228   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.757   4.577   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.555   5.895   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0       7.015   5.927   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0       6.218   4.610   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       6.959   3.260   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       4.678   4.642   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       3.936   5.991   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.396   6.024   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       1.599   4.706   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       1.654   7.373   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       7.813   7.244   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       6.273   7.276   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       8.611   8.562   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   69                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   12   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   44                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   35   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   67                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64                                                            
CONECT   67   58   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67    2                                                       
MASTER        0    0    0    0    0    0    0    0   69    0  138    0
END

View in JSmol

Synonyms

Value	Source
3-({21,32-bis[(3-carboxy-1-hydroxypropylidene)amino]-5,16,27-trihydroxy-2,13,24-trimethyl-4,11,15,22,26,33-hexaoxo-1,12,23-trioxa-5,16,27-triazacyclotritriacontan-10-yl}-C-hydroxycarbonimidoyl)propanoate	Generator

Chemical Formula

C₄₂H₆₆N₆O₂₁

Average Mass

991.0110 Da

Monoisotopic Mass

990.42810 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1CC(=O)N(O)CCCCC(N=C(O)CCC(O)=O)C(=O)OC(C)CC(=O)N(O)CCCCC(N=C(O)CCC(O)=O)C(=O)OC(C)CC(=O)N(O)CCCCC(N=C(O)CCC(O)=O)C(=O)O1

InChI Identifier

InChI=1S/C42H66N6O21/c1-25-22-34(52)46(64)19-7-5-11-29(44-32(50)14-17-38(57)58)41(62)68-27(3)24-36(54)48(66)21-9-6-12-30(45-33(51)15-18-39(59)60)42(63)69-26(2)23-35(53)47(65)20-8-4-10-28(40(61)67-25)43-31(49)13-16-37(55)56/h25-30,64-66H,4-24H2,1-3H3,(H,43,49)(H,44,50)(H,45,51)(H,55,56)(H,57,58)(H,59,60)

InChI Key

UQRIZEBFHSXLEZ-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, 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
Thalassospira profundimaris	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
N-acyl-alpha amino acid or derivatives
Macrolide
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Fatty acyl
N-acyl-amine
Fatty amide
Secondary carboxylic acid amide
Lactone
Hydroxamic acid
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.21	ChemAxon
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	410.19 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	231.61 m³·mol⁻¹	ChemAxon
Polarizability	99.68 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

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

163040437

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-({21,32-bis[(3-carboxy-1-hydroxypropylidene)amino]-5,16,27-trihydroxy-2,13,24-trimethyl-4,11,15,22,26,33-hexaoxo-1,12,23-trioxa-5,16,27-triazacyclotritriacontan-10-yl}-c-hydroxycarbonimidoyl)propanoic acid (NP0210797)

MOL for NP0210797 (3-({21,32-bis[(3-carboxy-1-hydroxypropylidene)amino]-5,16,27-trihydroxy-2,13,24-trimethyl-4,11,15,22,26,33-hexaoxo-1,12,23-trioxa-5,16,27-triazacyclotritriacontan-10-yl}-c-hydroxycarbonimidoyl)propanoic acid)

3D MOL for NP0210797 (3-({21,32-bis[(3-carboxy-1-hydroxypropylidene)amino]-5,16,27-trihydroxy-2,13,24-trimethyl-4,11,15,22,26,33-hexaoxo-1,12,23-trioxa-5,16,27-triazacyclotritriacontan-10-yl}-c-hydroxycarbonimidoyl)propanoic acid)

3D SDF for NP0210797 (3-({21,32-bis[(3-carboxy-1-hydroxypropylidene)amino]-5,16,27-trihydroxy-2,13,24-trimethyl-4,11,15,22,26,33-hexaoxo-1,12,23-trioxa-5,16,27-triazacyclotritriacontan-10-yl}-c-hydroxycarbonimidoyl)propanoic acid)

3D-SDF for NP0210797 (3-({21,32-bis[(3-carboxy-1-hydroxypropylidene)amino]-5,16,27-trihydroxy-2,13,24-trimethyl-4,11,15,22,26,33-hexaoxo-1,12,23-trioxa-5,16,27-triazacyclotritriacontan-10-yl}-c-hydroxycarbonimidoyl)propanoic acid)

PDB for NP0210797 (3-({21,32-bis[(3-carboxy-1-hydroxypropylidene)amino]-5,16,27-trihydroxy-2,13,24-trimethyl-4,11,15,22,26,33-hexaoxo-1,12,23-trioxa-5,16,27-triazacyclotritriacontan-10-yl}-c-hydroxycarbonimidoyl)propanoic acid)

3D PDB for NP0210797 (3-({21,32-bis[(3-carboxy-1-hydroxypropylidene)amino]-5,16,27-trihydroxy-2,13,24-trimethyl-4,11,15,22,26,33-hexaoxo-1,12,23-trioxa-5,16,27-triazacyclotritriacontan-10-yl}-c-hydroxycarbonimidoyl)propanoic acid)

SMILES for NP0210797 (3-({21,32-bis[(3-carboxy-1-hydroxypropylidene)amino]-5,16,27-trihydroxy-2,13,24-trimethyl-4,11,15,22,26,33-hexaoxo-1,12,23-trioxa-5,16,27-triazacyclotritriacontan-10-yl}-c-hydroxycarbonimidoyl)propanoic acid)

INCHI for NP0210797 (3-({21,32-bis[(3-carboxy-1-hydroxypropylidene)amino]-5,16,27-trihydroxy-2,13,24-trimethyl-4,11,15,22,26,33-hexaoxo-1,12,23-trioxa-5,16,27-triazacyclotritriacontan-10-yl}-c-hydroxycarbonimidoyl)propanoic acid)

Structure for NP0210797 (3-({21,32-bis[(3-carboxy-1-hydroxypropylidene)amino]-5,16,27-trihydroxy-2,13,24-trimethyl-4,11,15,22,26,33-hexaoxo-1,12,23-trioxa-5,16,27-triazacyclotritriacontan-10-yl}-c-hydroxycarbonimidoyl)propanoic acid)

3D Structure for NP0210797 (3-({21,32-bis[(3-carboxy-1-hydroxypropylidene)amino]-5,16,27-trihydroxy-2,13,24-trimethyl-4,11,15,22,26,33-hexaoxo-1,12,23-trioxa-5,16,27-triazacyclotritriacontan-10-yl}-c-hydroxycarbonimidoyl)propanoic acid)