NP-MRD: Showing NP-Card for [28-(2,3-dihydroxy-2-methylpropyl)-18,21,24,26,29,32,35-heptahydroxy-31-isopropyl-23-methyl-15-oxo-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-34-yl](hydroxy)acetic acid (NP0149097)

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Record Information

Version

1.0

Created at

2022-09-02 04:56:21 UTC

Updated at

2022-09-02 04:56:22 UTC

NP-MRD ID

NP0149097

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[28-(2,3-dihydroxy-2-methylpropyl)-18,21,24,26,29,32,35-heptahydroxy-31-isopropyl-23-methyl-15-oxo-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-34-yl](hydroxy)acetic acid

Description

Cyclic(L-Alanyl-2-mercapto-L-tryptophyl-4,5-dihydroxy-L-leucyl-L-valyl-erythro-3-hydroxy-D-alpha-aspartyl-L-cysteinyl-cis-4-hydroxy-L-prolyl) cyclic (2-6)-sulfide belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. [28-(2,3-dihydroxy-2-methylpropyl)-18,21,24,26,29,32,35-heptahydroxy-31-isopropyl-23-methyl-15-oxo-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-34-yl](hydroxy)acetic acid is found in Amanita ocreata and Amanita phalloides. Based on a literature review very few articles have been published on cyclic(L-Alanyl-2-mercapto-L-tryptophyl-4,5-dihydroxy-L-leucyl-L-valyl-erythro-3-hydroxy-D-alpha-aspartyl-L-cysteinyl-cis-4-hydroxy-L-prolyl) cyclic (2-6)-sulfide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022206562D          

 59 63  0  0  0  0            999 V2000
    1.7203    2.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709    2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219    2.5583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797    1.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9663    1.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748    0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337    0.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916    0.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928    0.4936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751    1.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798    0.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    1.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262    2.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869    2.0658    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2353    1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0552    1.3877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3959    0.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823    0.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3594   -0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7501   -0.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9637   -0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867    0.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0694    0.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242   -0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305   -0.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954    0.1767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802    1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688    0.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642   -1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696   -0.9332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0763   -1.9723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257   -2.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -3.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940   -4.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607   -2.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022   -3.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0002   -2.5527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812   -3.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121   -2.5447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434   -1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393   -2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047   -2.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991   -1.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4256   -0.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941   -0.1684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614    0.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152    1.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657    0.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236   -0.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003    0.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555    1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547    1.9745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620    1.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 17 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  4  0  0  0
 28 29  2  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  4  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  4  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 50 51  1  4  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 51 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 59 14  1  4  0  0  0
M  END

     RDKit          3D

109113  0  0  0  0  0  0  0  0999 V2000
   -5.4922    2.4637   -1.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436    1.8745   -2.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802    2.6055   -3.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0994    1.6934   -1.6576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3838    0.8249   -0.5770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315   -0.3762   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259   -0.8579    0.9095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965   -1.3082   -1.1808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9537   -1.7299   -2.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2364   -2.4776   -2.5186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1438   -3.7623   -1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3271   -2.9782   -3.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5163   -1.8137   -2.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7402   -1.2168   -1.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212   -0.7981   -1.2965 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -1.4386   -1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971   -1.4883   -2.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804   -2.2175    0.0532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1190   -1.6320    1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872   -2.1080    2.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348   -1.1884    3.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076   -1.8153    4.7205 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -3.0731    4.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588   -4.1247    5.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9108   -5.3527    4.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480   -5.5513    3.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506   -4.5321    2.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951   -3.2672    3.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0611    1.5946    3.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312    2.1286    2.2084 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8169    3.3534    1.9868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191    3.5563    1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892    4.1633    2.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140    3.1293    0.0815 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2475    4.1077   -0.7430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0727    5.4333   -0.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483    3.9476   -2.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047    2.8480   -2.7695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3783    5.0939   -2.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688    3.3515   -0.2487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325    3.0631   -1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3554    4.1034   -1.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042    2.3651    2.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344    3.1123    3.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0128    1.8179    1.6117 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217    1.1261    2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2318    1.4212    1.0447 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0897    0.3062    0.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137    1.7198   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0584    1.8380    0.1739 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1921    0.8058   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.3917   -1.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829   -0.4119   -0.4034 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8140   -1.5794   -0.8912 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2185   -1.9627   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -2.7116   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -3.9619   -0.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298   -2.5432    0.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728    2.9796   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0347    3.1572   -2.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171    1.6666   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6387    0.8491   -2.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5061    3.5778   -3.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2495    2.0159   -4.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794    2.7283   -3.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952    1.3597   -2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3255   -0.3764    1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852   -2.3266   -0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -2.3900   -3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686   -0.8789   -3.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9891   -4.4227   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033   -4.2861   -1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351   -3.5031   -0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1740   -3.5041   -3.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046   -1.1409   -3.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3159   -2.6448   -2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0383   -1.9101   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348   -2.2867   -2.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1173   -3.1878   -0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241   -0.5011    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319   -1.8633    1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -1.3660    5.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377   -3.9010    6.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023   -6.1570    5.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568   -6.5524    2.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396   -4.6746    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9168    1.1213    4.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490    2.4419    4.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280    1.4294    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380    4.9457    2.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360    2.1114   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224    3.9052   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0531    6.0363   -1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5724    1.5308    3.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9202    2.2417    1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9057   -0.3205    1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9410    2.7024   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6839    1.0309   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9052   -1.7187   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9341   -1.3174   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488   -4.2865   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 53104  1  0
 55105  1  6
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 56107  1  0
 56108  1  0
 58109  1  0
M  END


  Mrv1652309022206562D          

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   -0.3393   -2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4256   -0.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
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  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 34 41  1  0  0  0  0
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 41 43  2  0  0  0  0
 43 44  1  4  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 44 48  1  0  0  0  0
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 48 50  2  0  0  0  0
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 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 51 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 59 14  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0149097

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1N=C(O)C(CC(C)(O)CO)N=C(O)C2CC3=C(NC4=CC=CC=C34)SCC(N=C(O)C(N=C1O)C(O)C(O)=O)C(=O)N1CC(O)CC1C(O)=NC(C)C(O)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C37H50N8O13S/c1-15(2)25-32(53)44-26(27(48)36(56)57)33(54)41-23-13-59-34-19(18-7-5-6-8-20(18)42-34)10-21(29(50)40-22(30(51)43-25)11-37(4,58)14-46)39-28(49)16(3)38-31(52)24-9-17(47)12-45(24)35(23)55/h5-8,15-17,21-27,42,46-48,58H,9-14H2,1-4H3,(H,38,52)(H,39,49)(H,40,50)(H,41,54)(H,43,51)(H,44,53)(H,56,57)

> <INCHI_KEY>
KUBDTFZQCYLLGC-UHFFFAOYSA-N

> <FORMULA>
C37H50N8O13S

> <MOLECULAR_WEIGHT>
846.91

> <EXACT_MASS>
846.321804876

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
83.10006304692504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[28-(2,3-dihydroxy-2-methylpropyl)-18,21,24,26,29,32,35-heptahydroxy-23-methyl-15-oxo-31-(propan-2-yl)-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0^{3,11}.0^{4,9}.0^{16,20}]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-34-yl]-2-hydroxyacetic acid

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
-2.0358391239367357

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.486412409684357

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.845022793332352

> <JCHEM_PKA_STRONGEST_BASIC>
7.27628181251952

> <JCHEM_POLAR_SURFACE_AREA>
349.86

> <JCHEM_REFRACTIVITY>
207.80130000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[28-(2,3-dihydroxy-2-methylpropyl)-18,21,24,26,29,32,35-heptahydroxy-31-isopropyl-23-methyl-15-oxo-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0^{3,11}.0^{4,9}.0^{16,20}]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-34-yl](hydroxy)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       3.211   4.380   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.612   3.741   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       5.828   4.776   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       6.869   3.441   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.699   2.439   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.932   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.270   1.996   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.846   0.404   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.263   0.388   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.758   0.079   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       7.266   0.921   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       6.114   1.909   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.816   1.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.689   3.417   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.329   4.385   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0       8.936   3.856   0.000  0.00  0.00           S+0
HETATM   17  C   UNK     0       9.773   2.419   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      11.303   2.590   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      11.939   1.188   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.407   0.722   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.737  -0.782   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.600  -1.820   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.132  -1.354   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.802   0.150   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.463   0.910   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.258  -0.379   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.590  -0.654   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       5.218   0.330   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       4.630   1.922   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.115   1.644   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.093  -2.157   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.610  -1.742   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0       5.743  -3.682   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       4.715  -4.858   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.511  -6.176   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.051  -6.145   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.082  -7.685   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.020  -4.605   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.591  -6.114   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.334  -4.765   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.194  -5.222   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.138  -6.761   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0       1.703  -4.750   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       0.828  -3.445   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.633  -3.932   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.786  -2.910   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.942  -5.441   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.745  -1.878   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.794  -1.831   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0       0.922  -0.314   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       1.421   1.176   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.050   1.877   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.028   3.415   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -1.243   1.040   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -1.164  -0.498   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -2.614   1.741   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       2.344   2.462   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       1.409   3.686   0.000  0.00  0.00           O+0
HETATM   59  N   UNK     0       3.849   3.022   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   59                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24   17   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28    2   30                                                  
CONECT   30   29                                                            
CONECT   31   27   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40                                                       
CONECT   40   39                                                            
CONECT   41   34   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   48                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   44   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   57                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   51   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   14                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  126    0
END

View in JSmol

Synonyms

Value	Source
Cyclic(L-alanyl-2-mercapto-L-tryptophyl-4,5-dihydroxy-L-leucyl-L-valyl-erythro-3-hydroxy-D-a-aspartyl-L-cysteinyl-cis-4-hydroxy-L-prolyl) cyclic (2-6)-sulfide	Generator
Cyclic(L-alanyl-2-mercapto-L-tryptophyl-4,5-dihydroxy-L-leucyl-L-valyl-erythro-3-hydroxy-D-a-aspartyl-L-cysteinyl-cis-4-hydroxy-L-prolyl) cyclic (2-6)-sulphide	Generator
Cyclic(L-alanyl-2-mercapto-L-tryptophyl-4,5-dihydroxy-L-leucyl-L-valyl-erythro-3-hydroxy-D-alpha-aspartyl-L-cysteinyl-cis-4-hydroxy-L-prolyl) cyclic (2-6)-sulphide	Generator
Cyclic(L-alanyl-2-mercapto-L-tryptophyl-4,5-dihydroxy-L-leucyl-L-valyl-erythro-3-hydroxy-D-α-aspartyl-L-cysteinyl-cis-4-hydroxy-L-prolyl) cyclic (2-6)-sulfide	Generator
Cyclic(L-alanyl-2-mercapto-L-tryptophyl-4,5-dihydroxy-L-leucyl-L-valyl-erythro-3-hydroxy-D-α-aspartyl-L-cysteinyl-cis-4-hydroxy-L-prolyl) cyclic (2-6)-sulphide	Generator

Chemical Formula

C₃₇H₅₀N₈O₁₃S

Average Mass

846.9100 Da

Monoisotopic Mass

846.32180 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C1N=C(O)C(CC(C)(O)CO)N=C(O)C2CC3=C(NC4=CC=CC=C34)SCC(N=C(O)C(N=C1O)C(O)C(O)=O)C(=O)N1CC(O)CC1C(O)=NC(C)C(O)=N2

InChI Identifier

InChI=1S/C37H50N8O13S/c1-15(2)25-32(53)44-26(27(48)36(56)57)33(54)41-23-13-59-34-19(18-7-5-6-8-20(18)42-34)10-21(29(50)40-22(30(51)43-25)11-37(4,58)14-46)39-28(49)16(3)38-31(52)24-9-17(47)12-45(24)35(23)55/h5-8,15-17,21-27,42,46-48,58H,9-14H2,1-4H3,(H,38,52)(H,39,49)(H,40,50)(H,41,54)(H,43,51)(H,44,53)(H,56,57)

InChI Key

KUBDTFZQCYLLGC-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
Amanita ocreata	LOTUS Database	35616633
Amanita phalloides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Aryl thioether
Alkylarylthioether
Alpha-hydroxy acid
Hydroxy acid
Benzenoid
Heteroaromatic compound
Pyrrole
Pyrrolidine
Tertiary alcohol
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Lactam
Thioether
Carboxylic acid
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
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	0.26	ALOGPS
logS	-3.7	ALOGPS

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

2298591

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3034055

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [28-(2,3-dihydroxy-2-methylpropyl)-18,21,24,26,29,32,35-heptahydroxy-31-isopropyl-23-methyl-15-oxo-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-34-yl](hydroxy)acetic acid (NP0149097)

MOL for NP0149097 ([28-(2,3-dihydroxy-2-methylpropyl)-18,21,24,26,29,32,35-heptahydroxy-31-isopropyl-23-methyl-15-oxo-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-34-yl](hydroxy)acetic acid)

3D MOL for NP0149097 ([28-(2,3-dihydroxy-2-methylpropyl)-18,21,24,26,29,32,35-heptahydroxy-31-isopropyl-23-methyl-15-oxo-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-34-yl](hydroxy)acetic acid)

3D SDF for NP0149097 ([28-(2,3-dihydroxy-2-methylpropyl)-18,21,24,26,29,32,35-heptahydroxy-31-isopropyl-23-methyl-15-oxo-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-34-yl](hydroxy)acetic acid)

3D-SDF for NP0149097 ([28-(2,3-dihydroxy-2-methylpropyl)-18,21,24,26,29,32,35-heptahydroxy-31-isopropyl-23-methyl-15-oxo-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-34-yl](hydroxy)acetic acid)

PDB for NP0149097 ([28-(2,3-dihydroxy-2-methylpropyl)-18,21,24,26,29,32,35-heptahydroxy-31-isopropyl-23-methyl-15-oxo-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-34-yl](hydroxy)acetic acid)

3D PDB for NP0149097 ([28-(2,3-dihydroxy-2-methylpropyl)-18,21,24,26,29,32,35-heptahydroxy-31-isopropyl-23-methyl-15-oxo-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-34-yl](hydroxy)acetic acid)

SMILES for NP0149097 ([28-(2,3-dihydroxy-2-methylpropyl)-18,21,24,26,29,32,35-heptahydroxy-31-isopropyl-23-methyl-15-oxo-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-34-yl](hydroxy)acetic acid)

INCHI for NP0149097 ([28-(2,3-dihydroxy-2-methylpropyl)-18,21,24,26,29,32,35-heptahydroxy-31-isopropyl-23-methyl-15-oxo-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-34-yl](hydroxy)acetic acid)

Structure for NP0149097 ([28-(2,3-dihydroxy-2-methylpropyl)-18,21,24,26,29,32,35-heptahydroxy-31-isopropyl-23-methyl-15-oxo-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-34-yl](hydroxy)acetic acid)

3D Structure for NP0149097 ([28-(2,3-dihydroxy-2-methylpropyl)-18,21,24,26,29,32,35-heptahydroxy-31-isopropyl-23-methyl-15-oxo-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-34-yl](hydroxy)acetic acid)