NP-MRD: Showing NP-Card for Neocitreamicin I (NP0007985)

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Record Information

Version

2.0

Created at

2020-12-09 05:35:53 UTC

Updated at

2021-07-15 16:59:06 UTC

NP-MRD ID

NP0007985

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neocitreamicin I

Provided By

NPAtlas

Description

Neocitreamicin I is found in Nocardia. Based on a literature review very few articles have been published on {3,24-dihydroxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]Nonacosa-1(17),2,4(12),13,15,19(28),21(26),22,24-nonaen-7-yl}methyl 2,4-dimethylpentanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119533D          

 79 85  0  0  0  0            999 V2000
   -9.6702   -1.8383   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2866   -0.3982   -1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4282    0.0869   -2.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9851   -0.0227   -0.4411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7638   -0.6632   -0.9756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6687   -2.1467   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857   -0.0952   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7720    0.7574    0.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3101   -0.4986   -0.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -0.1361    0.0576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5763    1.2445   -0.1818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5143    1.6394   -1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054    2.2276    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086    3.1384    0.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682    1.8915    1.9627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570    1.7905    1.8434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8688    3.1739    2.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255    0.8243    2.7848 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5815    0.5375    2.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    0.1356    3.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -0.1463    2.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697   -0.5451    3.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9597   -0.8237    3.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4099   -0.7118    2.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612   -0.3085    1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345   -0.0213    1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440    0.3795    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862    0.5204   -0.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190    0.6524    1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601    1.0769    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438    1.2155   -1.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    1.3419    0.4802 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -0.2006   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4193    0.1352   -1.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4734   -0.5167   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3174   -0.9130    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5798   -1.1908    0.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0868   -1.1080   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4127   -1.4055   -1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9395   -1.3176   -2.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1689   -0.9285   -3.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7063   -0.8424   -4.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8421   -0.6313   -3.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3116   -0.7180   -1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9930   -0.4248   -1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2489   -0.0655   -2.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8078   -1.0201    2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5517   -1.3835    3.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7675   -1.9495   -0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1141   -2.3145   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5775   -2.3873   -1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0770    0.1883   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0297   -0.6764   -3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9523    1.0805   -2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5071    0.1983   -2.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8260    1.0951   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0070   -0.2567    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5601   -0.4066   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2704   -2.7301   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7806   -2.4422    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5755   -2.3996   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623   -0.2226    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -0.9200   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372    0.7011   -2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912    2.0863   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893    2.3397   -1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624    3.3795    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291    3.2033    2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441    3.9513    2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400    1.3318    3.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -0.0841    2.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739    0.0356    4.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730   -0.6236    4.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364   -1.1349    4.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837    0.7939   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0257   -1.7092   -0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9908   -1.5535   -2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1297    0.0022   -5.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2283   -0.3235   -3.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 36 47  1  0  0  0  0
 47 48  2  0  0  0  0
 32 11  1  0  0  0  0
 45 35  1  0  0  0  0
 32 16  1  0  0  0  0
 44 38  1  0  0  0  0
 29 19  1  0  0  0  0
 26 21  1  0  0  0  0
 47 24  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2 52  1  1  0  0  0
  3 53  1  0  0  0  0
  3 54  1  0  0  0  0
  3 55  1  0  0  0  0
  4 56  1  0  0  0  0
  4 57  1  0  0  0  0
  5 58  1  6  0  0  0
  6 59  1  0  0  0  0
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  6 61  1  0  0  0  0
 10 62  1  0  0  0  0
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 28 75  1  0  0  0  0
 39 76  1  0  0  0  0
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 42 78  1  0  0  0  0
 43 79  1  0  0  0  0
M  END

     RDKit          3D

 79 85  0  0  0  0  0  0  0  0999 V2000
   -9.6702   -1.8383   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2866   -0.3982   -1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4282    0.0869   -2.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9851   -0.0227   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7638   -0.6632   -0.9756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6687   -2.1467   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857   -0.0952   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7720    0.7574    0.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3101   -0.4986   -0.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -0.1361    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763    1.2445   -0.1818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5143    1.6394   -1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054    2.2276    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086    3.1384    0.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682    1.8915    1.9627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570    1.7905    1.8434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8688    3.1739    2.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255    0.8243    2.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815    0.5375    2.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    0.1356    3.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -0.1463    2.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697   -0.5451    3.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9597   -0.8237    3.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4099   -0.7118    2.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612   -0.3085    1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345   -0.0213    1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440    0.3795    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0601    1.0769    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438    1.2155   -1.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    1.3419    0.4802 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -0.2006   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4193    0.1352   -1.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4734   -0.5167   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3174   -0.9130    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5798   -1.1908    0.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0868   -1.1080   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4127   -1.4055   -1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9395   -1.3176   -2.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1689   -0.9285   -3.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0070   -0.2567    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2704   -2.7301   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7806   -2.4422    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5755   -2.3996   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623   -0.2226    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -0.9200   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372    0.7011   -2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912    2.0863   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893    2.3397   -1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624    3.3795    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291    3.2033    2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441    3.9513    2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400    1.3318    3.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -0.0841    2.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739    0.0356    4.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730   -0.6236    4.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364   -1.1349    4.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837    0.7939   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0257   -1.7092   -0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9908   -1.5535   -2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1297    0.0022   -5.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2283   -0.3235   -3.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 25 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 36 47  1  0
 47 48  2  0
 32 11  1  0
 45 35  1  0
 32 16  1  0
 44 38  1  0
 29 19  1  0
 26 21  1  0
 47 24  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  1
  3 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  6
  6 59  1  0
  6 60  1  0
  6 61  1  0
 10 62  1  0
 10 63  1  0
 12 64  1  0
 12 65  1  0
 12 66  1  0
 17 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  0
 18 71  1  0
 20 72  1  0
 22 73  1  0
 23 74  1  0
 28 75  1  0
 39 76  1  0
 40 77  1  0
 42 78  1  0
 43 79  1  0
M  END


  Mrv1652307012119533D          

 79 85  0  0  0  0            999 V2000
   -9.6702   -1.8383   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2866   -0.3982   -1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4282    0.0869   -2.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9851   -0.0227   -0.4411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7638   -0.6632   -0.9756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6687   -2.1467   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857   -0.0952   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7720    0.7574    0.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3101   -0.4986   -0.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -0.1361    0.0576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5763    1.2445   -0.1818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5143    1.6394   -1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054    2.2276    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086    3.1384    0.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682    1.8915    1.9627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570    1.7905    1.8434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8688    3.1739    2.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255    0.8243    2.7848 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5815    0.5375    2.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    0.1356    3.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -0.1463    2.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697   -0.5451    3.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9597   -0.8237    3.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4099   -0.7118    2.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612   -0.3085    1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345   -0.0213    1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440    0.3795    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862    0.5204   -0.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190    0.6524    1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601    1.0769    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438    1.2155   -1.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    1.3419    0.4802 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -0.2006   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4193    0.1352   -1.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4734   -0.5167   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3174   -0.9130    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5798   -1.1908    0.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0868   -1.1080   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4127   -1.4055   -1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9395   -1.3176   -2.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1689   -0.9285   -3.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7063   -0.8424   -4.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8421   -0.6313   -3.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3116   -0.7180   -1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9930   -0.4248   -1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2489   -0.0655   -2.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8078   -1.0201    2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5517   -1.3835    3.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7675   -1.9495   -0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1141   -2.3145   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5775   -2.3873   -1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0770    0.1883   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0297   -0.6764   -3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9523    1.0805   -2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5071    0.1983   -2.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8260    1.0951   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0070   -0.2567    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5601   -0.4066   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2704   -2.7301   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7806   -2.4422    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5755   -2.3996   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623   -0.2226    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -0.9200   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372    0.7011   -2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912    2.0863   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893    2.3397   -1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624    3.3795    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291    3.2033    2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441    3.9513    2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400    1.3318    3.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -0.0841    2.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739    0.0356    4.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730   -0.6236    4.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364   -1.1349    4.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837    0.7939   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0257   -1.7092   -0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9908   -1.5535   -2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1297    0.0022   -5.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2283   -0.3235   -3.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 36 47  1  0  0  0  0
 47 48  2  0  0  0  0
 32 11  1  0  0  0  0
 45 35  1  0  0  0  0
 32 16  1  0  0  0  0
 44 38  1  0  0  0  0
 29 19  1  0  0  0  0
 26 21  1  0  0  0  0
 47 24  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2 52  1  1  0  0  0
  3 53  1  0  0  0  0
  3 54  1  0  0  0  0
  3 55  1  0  0  0  0
  4 56  1  0  0  0  0
  4 57  1  0  0  0  0
  5 58  1  6  0  0  0
  6 59  1  0  0  0  0
  6 60  1  0  0  0  0
  6 61  1  0  0  0  0
 10 62  1  0  0  0  0
 10 63  1  0  0  0  0
 12 64  1  0  0  0  0
 12 65  1  0  0  0  0
 12 66  1  0  0  0  0
 17 67  1  0  0  0  0
 17 68  1  0  0  0  0
 17 69  1  0  0  0  0
 18 70  1  0  0  0  0
 18 71  1  0  0  0  0
 20 72  1  0  0  0  0
 22 73  1  0  0  0  0
 23 74  1  0  0  0  0
 28 75  1  0  0  0  0
 39 76  1  0  0  0  0
 40 77  1  0  0  0  0
 42 78  1  0  0  0  0
 43 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007985

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C2OC3=C(C(=O)C2=C1[H])C(=O)C1=C2C(O[H])=C4C(=O)N5[C@](OC(=O)[C@]5(C([H])([H])[H])C([H])([H])OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C4=C([H])C2=C([H])C([H])=C1C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H31NO11/c1-15(2)10-16(3)33(44)46-14-35(4)34(45)48-36(5)13-18-11-17-6-8-20-25(23(17)29(41)24(18)32(43)37(35)36)30(42)26-27(39)21-12-19(38)7-9-22(21)47-31(26)28(20)40/h6-9,11-12,15-16,38,41H,10,13-14H2,1-5H3/t16-,35-,36-/m0/s1

> <INCHI_KEY>
UNURHVILKZGABN-UHFFFAOYSA-N

> <FORMULA>
C36H31NO11

> <MOLECULAR_WEIGHT>
653.64

> <EXACT_MASS>
653.189710822

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
69.20204952134131

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(7S,10S)-3,24-dihydroxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0^{2,14}.0^{4,12}.0^{6,10}.0^{19,28}.0^{21,26}]nonacosa-1,3,12,14,16,19(28),21,23,25-nonaen-7-yl]methyl (2S)-2,4-dimethylpentanoate

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
5.402825348666666

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.658542185409749

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.772977663349656

> <JCHEM_PKA_STRONGEST_BASIC>
-2.63103241043743

> <JCHEM_POLAR_SURFACE_AREA>
173.81

> <JCHEM_REFRACTIVITY>
170.44619999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(7S,10S)-3,24-dihydroxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0^{2,14}.0^{4,12}.0^{6,10}.0^{19,28}.0^{21,26}]nonacosa-1,3,12,14,16,19(28),21,23,25-nonaen-7-yl]methyl (2S)-2,4-dimethylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 85  0  0  0  0  0  0  0  0999 V2000
   -9.6702   -1.8383   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2866   -0.3982   -1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4282    0.0869   -2.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9851   -0.0227   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7638   -0.6632   -0.9756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6687   -2.1467   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857   -0.0952   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7720    0.7574    0.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3101   -0.4986   -0.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -0.1361    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763    1.2445   -0.1818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5143    1.6394   -1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054    2.2276    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086    3.1384    0.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682    1.8915    1.9627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570    1.7905    1.8434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8688    3.1739    2.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255    0.8243    2.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815    0.5375    2.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    0.1356    3.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -0.1463    2.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697   -0.5451    3.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9597   -0.8237    3.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4099   -0.7118    2.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2345   -0.0213    1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6862    0.5204   -0.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3438    1.2155   -1.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    1.3419    0.4802 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -0.2006   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4193    0.1352   -1.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5798   -1.1908    0.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4127   -1.4055   -1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9395   -1.3176   -2.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1689   -0.9285   -3.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7063   -0.8424   -4.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8421   -0.6313   -3.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3116   -0.7180   -1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9930   -0.4248   -1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2489   -0.0655   -2.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8078   -1.0201    2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5517   -1.3835    3.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7675   -1.9495   -0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1141   -2.3145   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5775   -2.3873   -1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0770    0.1883   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0297   -0.6764   -3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9523    1.0805   -2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5071    0.1983   -2.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8260    1.0951   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0070   -0.2567    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5601   -0.4066   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2704   -2.7301   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7806   -2.4422    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5755   -2.3996   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623   -0.2226    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -0.9200   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372    0.7011   -2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912    2.0863   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893    2.3397   -1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624    3.3795    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291    3.2033    2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441    3.9513    2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400    1.3318    3.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -0.0841    2.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739    0.0356    4.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730   -0.6236    4.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364   -1.1349    4.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837    0.7939   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0257   -1.7092   -0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9908   -1.5535   -2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1297    0.0022   -5.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2283   -0.3235   -3.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 11 10  1  6
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 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
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 16 18  1  0
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 19 20  2  0
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 22 23  1  0
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 24 25  1  0
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 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 25 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
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 37 38  1  0
 38 39  2  0
 39 40  1  0
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 41 43  1  0
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 44 45  1  0
 45 46  2  0
 36 47  1  0
 47 48  2  0
 32 11  1  0
 45 35  1  0
 32 16  1  0
 44 38  1  0
 29 19  1  0
 26 21  1  0
 47 24  1  0
  1 49  1  0
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  1 51  1  0
  2 52  1  1
  3 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  6
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 12 64  1  0
 12 65  1  0
 12 66  1  0
 17 67  1  0
 17 68  1  0
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 18 70  1  0
 18 71  1  0
 20 72  1  0
 22 73  1  0
 23 74  1  0
 28 75  1  0
 39 76  1  0
 40 77  1  0
 42 78  1  0
 43 79  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -9.670  -1.838  -0.935  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.287  -0.398  -1.039  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.428   0.087  -2.474  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.985  -0.023  -0.441  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.764  -0.663  -0.976  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.669  -2.147  -0.871  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.586  -0.095  -0.211  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.772   0.757   0.676  0.00  0.00           O+0
HETATM    9  O   UNK     0      -4.310  -0.499  -0.471  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.100  -0.136   0.058  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.576   1.244  -0.182  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.514   1.639  -1.619  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.305   2.228   0.658  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.109   3.138   0.319  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.868   1.892   1.963  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.457   1.791   1.843  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.869   3.174   2.057  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.826   0.824   2.785  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.582   0.538   2.339  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.499   0.136   3.271  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.806  -0.146   2.953  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.670  -0.545   3.947  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.960  -0.824   3.635  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.410  -0.712   2.342  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.561  -0.309   1.302  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.235  -0.021   1.619  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.344   0.380   0.653  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.686   0.520  -0.646  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.019   0.652   1.048  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.060   1.077   0.036  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.344   1.216  -1.165  0.00  0.00           O+0
HETATM   32  N   UNK     0      -1.276   1.342   0.480  0.00  0.00           N+0
HETATM   33  C   UNK     0       5.061  -0.201  -0.043  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.419   0.135  -1.005  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.473  -0.517  -0.324  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.317  -0.913   0.684  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.580  -1.191   0.406  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.087  -1.108  -0.808  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.413  -1.406  -1.068  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.940  -1.318  -2.340  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.169  -0.929  -3.415  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.706  -0.842  -4.692  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.842  -0.631  -3.152  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.312  -0.718  -1.881  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.993  -0.425  -1.608  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.249  -0.066  -2.553  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.808  -1.020   2.039  0.00  0.00           C+0
HETATM   48  O   UNK     0       7.552  -1.383   3.007  0.00  0.00           O+0
HETATM   49  H   UNK     0     -10.768  -1.950  -0.649  0.00  0.00           H+0
HETATM   50  H   UNK     0      -9.114  -2.314  -0.109  0.00  0.00           H+0
HETATM   51  H   UNK     0      -9.578  -2.387  -1.896  0.00  0.00           H+0
HETATM   52  H   UNK     0     -10.077   0.188  -0.474  0.00  0.00           H+0
HETATM   53  H   UNK     0      -9.030  -0.676  -3.151  0.00  0.00           H+0
HETATM   54  H   UNK     0      -8.952   1.081  -2.588  0.00  0.00           H+0
HETATM   55  H   UNK     0     -10.507   0.198  -2.688  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.826   1.095  -0.515  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.007  -0.257   0.670  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.560  -0.407  -2.046  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.270  -2.730  -1.563  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.781  -2.442   0.211  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.575  -2.400  -1.081  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.162  -0.223   1.199  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.335  -0.920  -0.205  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.437   0.701  -2.236  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.491   2.086  -1.903  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.689   2.340  -1.836  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.162   3.380   1.200  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.229   3.203   2.968  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.644   3.951   2.115  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.740   1.332   3.783  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.430  -0.084   2.870  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.174   0.036   4.315  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.273  -0.624   4.973  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.636  -1.135   4.407  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.184   0.794  -1.458  0.00  0.00           H+0
HETATM   76  H   UNK     0      11.026  -1.709  -0.246  0.00  0.00           H+0
HETATM   77  H   UNK     0      11.991  -1.554  -2.546  0.00  0.00           H+0
HETATM   78  H   UNK     0      11.130   0.002  -5.056  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.228  -0.324  -3.996  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3    4   52                                             
CONECT    3    2   53   54   55                                             
CONECT    4    2    5   56   57                                             
CONECT    5    4    6    7   58                                             
CONECT    6    5   59   60   61                                             
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   62   63                                             
CONECT   11   10   12   13   32                                             
CONECT   12   11   64   65   66                                             
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18   32                                             
CONECT   17   16   67   68   69                                             
CONECT   18   16   19   70   71                                             
CONECT   19   18   20   29                                                  
CONECT   20   19   21   72                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   73                                                  
CONECT   23   22   24   74                                                  
CONECT   24   23   25   47                                                  
CONECT   25   24   26   33                                                  
CONECT   26   25   27   21                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   75                                                       
CONECT   29   27   30   19                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   11   16                                                  
CONECT   33   25   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   45                                                  
CONECT   36   35   37   47                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40   76                                                  
CONECT   40   39   41   77                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   78                                                       
CONECT   43   41   44   79                                                  
CONECT   44   43   45   38                                                  
CONECT   45   44   46   35                                                  
CONECT   46   45                                                            
CONECT   47   36   48   24                                                  
CONECT   48   47                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    2                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    6                                                            
CONECT   60    6                                                            
CONECT   61    6                                                            
CONECT   62   10                                                            
CONECT   63   10                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   17                                                            
CONECT   68   17                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   18                                                            
CONECT   72   20                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   28                                                            
CONECT   76   39                                                            
CONECT   77   40                                                            
CONECT   78   42                                                            
CONECT   79   43                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  170    0
END

RDKit          3D

79 85  0  0  0  0  0  0  0  0999 V2000
   -9.6702   -1.8383   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2866   -0.3982   -1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4282    0.0869   -2.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9851   -0.0227   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7638   -0.6632   -0.9756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6687   -2.1467   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857   -0.0952   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7720    0.7574    0.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3101   -0.4986   -0.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -0.1361    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763    1.2445   -0.1818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5143    1.6394   -1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054    2.2276    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3438    1.2155   -1.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4193    0.1352   -1.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2489   -0.0655   -2.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8078   -1.0201    2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5517   -1.3835    3.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7675   -1.9495   -0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1141   -2.3145   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5775   -2.3873   -1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0770    0.1883   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0297   -0.6764   -3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9523    1.0805   -2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5071    0.1983   -2.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8260    1.0951   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0070   -0.2567    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5601   -0.4066   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2704   -2.7301   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7806   -2.4422    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5755   -2.3996   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623   -0.2226    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -0.9200   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372    0.7011   -2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912    2.0863   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893    2.3397   -1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624    3.3795    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291    3.2033    2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2283   -0.3235   -3.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
{3,24-dihydroxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0,.0,.0,.0,.0,]nonacosa-1(17),2,4(12),13,15,19(28),21(26),22,24-nonaen-7-yl}methyl 2,4-dimethylpentanoic acid	Generator

Chemical Formula

C₃₆H₃₁NO₁₁

Average Mass

653.6400 Da

Monoisotopic Mass

653.18971 Da

IUPAC Name

[(7S,10S)-3,24-dihydroxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0^{2,14}.0^{4,12}.0^{6,10}.0^{19,28}.0^{21,26}]nonacosa-1,3,12,14,16,19(28),21,23,25-nonaen-7-yl]methyl (2S)-2,4-dimethylpentanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC(C)C(=O)OCC1(C)N2C(=O)C3=C(CC2(C)OC1=O)C=C1C=CC2=C(C(=O)C4=C(OC5=C(C=C(O)C=C5)C4=O)C2=O)C1=C3O

InChI Identifier

InChI=1S/C36H31NO11/c1-15(2)10-16(3)33(44)46-14-35(4)34(45)48-36(5)13-18-11-17-6-8-20-25(23(17)29(41)24(18)32(43)37(35)36)30(42)26-27(39)21-12-19(38)7-9-22(21)47-31(26)28(20)40/h6-9,11-12,15-16,38,41H,10,13-14H2,1-5H3

InChI Key

UNURHVILKZGABN-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nocardia	NPAtlas	18776658

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.18	ALOGPS
logP	5.4	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	6.77	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	173.81 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	170.45 m³·mol⁻¹	ChemAxon
Polarizability	69.2 Å³	ChemAxon
Number of Rings	7	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

NPAtlas ID

NPA003454

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28285640

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25015072

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Neocitreamicin I (NP0007985)

MOL for NP0007985 (Neocitreamicin I)

3D MOL for NP0007985 (Neocitreamicin I)

3D SDF for NP0007985 (Neocitreamicin I)

3D-SDF for NP0007985 (Neocitreamicin I)

PDB for NP0007985 (Neocitreamicin I)

3D PDB for NP0007985 (Neocitreamicin I)

SMILES for NP0007985 (Neocitreamicin I)

INCHI for NP0007985 (Neocitreamicin I)

Structure for NP0007985 (Neocitreamicin I)

3D Structure for NP0007985 (Neocitreamicin I)