Np mrd loader

Showing NP-Card for Gutingimycin (NP0005160)

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Record Information
Version1.0
Created at2020-12-09 02:29:23 UTC
Updated at2021-07-15 16:51:12 UTC
NP-MRD IDNP0005160
Secondary Accession NumbersNone
Natural Product Identification
Common NameGutingimycin
Provided ByNPAtlasNPAtlas Logo
Description Gutingimycin is found in Streptomyces. It was first documented in 2004 (PMID: 14991799). Based on a literature review very few articles have been published on (3R,6R)-6-{[(1S,17S,18S,19R,21S)-17-{[(2S,5S)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-19-(dimethoxymethyl)-10,13,18-trihydroxy-18-[(6-hydroxy-2-imino-3,7-dihydro-2H-purin-7-yl)methyl]-6-methoxy-3-methyl-11-oxo-16,20,22-trioxahexacyclo[17.2.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁷,²¹]Docosa-2(15),3,5,7(12),13-pentaen-8-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0005160 (Gutingimycin)


  Mrv1652307012118013D          

130139  0  0  0  0            999 V2000
    4.0506    2.0624    2.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720    1.1923    1.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169    0.4727    0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6661   -0.7966    1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231   -1.4159    0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534   -0.7806    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277   -1.4344   -0.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    0.5075   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360    1.1602   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537    2.4375   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573    3.0665   -1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    4.4431   -1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    2.4134   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344    1.1402    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    3.1180   -2.3410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1409    3.8096   -1.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7776    4.9082   -0.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0911    3.8233   -3.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0005160 (Gutingimycin)

     RDKit          3D

130139  0  0  0  0  0  0  0  0999 V2000
    4.0506    2.0624    2.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720    1.1923    1.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169    0.4727    0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6661   -0.7966    1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231   -1.4159    0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534   -0.7806    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277   -1.4344   -0.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    0.5075   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360    1.1602   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537    2.4375   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573    3.0665   -1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    4.4431   -1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    2.4134   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344    1.1402    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    3.1180   -2.3410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1409    3.8096   -1.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509    3.1788   -1.8648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5213    4.0876   -1.9712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7776    4.9082   -0.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6786    6.2399   -1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6663    3.4258   -2.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0911    3.8233   -3.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496    2.7666   -3.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736    2.0578   -3.0182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5028    1.0037   -2.0689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0786    0.0302   -2.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297   -1.0127   -2.2404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0561   -1.3388   -2.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0753   -2.7080   -3.5115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3859   -2.9830   -3.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6294   -3.7897   -2.5505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6556   -4.2612   -1.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004   -4.9166   -3.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7054   -6.2858   -3.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1850   -4.7235   -4.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5335   -3.2426   -1.6354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0420   -2.9404   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531   -2.2055   -2.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131    0.4298   -1.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4885    1.8499   -1.2396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7433    1.3587   -1.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    1.6935    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9790    2.4265    1.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6896    3.6421    1.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6303    3.9723    2.5465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5352    2.9909    2.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6674    2.8393    3.3906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4106    1.7276    3.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5926    1.5313    4.0783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0287    0.7586    2.4579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9084    0.8830    1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5529   -0.0213    0.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1128    2.0258    1.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703   -2.7639    1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768   -3.6041    0.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928   -3.1155    2.7849 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1543   -4.4855    2.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -2.3063    3.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6539   -1.6116    1.9591 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7776   -0.9391    2.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493   -1.5066    1.7873 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8298   -0.6434    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8977   -0.0338    1.8740 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3282    0.7206    3.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6468    0.8445    1.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7188   -1.4362    1.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0720   -1.2187    1.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1262   -1.4737    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3883   -0.7890    2.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9138   -2.3890    2.6444 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1133   -3.4948    1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124   -2.0416    2.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0005160 (Gutingimycin)


  Mrv1652307012118013D          

130139  0  0  0  0            999 V2000
    4.0506    2.0624    2.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720    1.1923    1.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169    0.4727    0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6661   -0.7966    1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231   -1.4159    0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534   -0.7806    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277   -1.4344   -0.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    0.5075   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360    1.1602   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537    2.4375   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573    3.0665   -1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    4.4431   -1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    2.4134   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344    1.1402    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    3.1180   -2.3410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1409    3.8096   -1.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509    3.1788   -1.8648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5213    4.0876   -1.9712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7776    4.9082   -0.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6786    6.2399   -1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6663    3.4258   -2.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0911    3.8233   -3.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496    2.7666   -3.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736    2.0578   -3.0182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5028    1.0037   -2.0689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0786    0.0302   -2.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297   -1.0127   -2.2404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0561   -1.3388   -2.8713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0753   -2.7080   -3.5115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3859   -2.9830   -3.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6294   -3.7897   -2.5505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6556   -4.2612   -1.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004   -4.9166   -3.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7054   -6.2858   -3.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1850   -4.7235   -4.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5335   -3.2426   -1.6354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0420   -2.9404   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531   -2.2055   -2.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131    0.4298   -1.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4885    1.8499   -1.2396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7433    1.3587   -1.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    1.6935    0.1972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9790    2.4265    1.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6896    3.6421    1.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6303    3.9723    2.5465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5352    2.9909    2.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6674    2.8393    3.3906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4106    1.7276    3.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5926    1.5313    4.0783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0287    0.7586    2.4579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9084    0.8830    1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5529   -0.0213    0.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1128    2.0258    1.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703   -2.7639    1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768   -3.6041    0.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928   -3.1155    2.7849 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1543   -4.4855    2.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -2.3063    3.1349 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6539   -1.6116    1.9591 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7776   -0.9391    2.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493   -1.5066    1.7873 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8298   -0.6434    0.9806 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8977   -0.0338    1.8740 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3282    0.7206    3.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6468    0.8445    1.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7881   -1.1768    2.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7188   -1.4362    1.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0720   -1.2187    1.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1262   -1.4737    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3883   -0.7890    2.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9138   -2.3890    2.6444 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1133   -3.4948    1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124   -2.0416    2.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997    2.3033    2.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5904    1.6489    2.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5870    2.9751    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224   -2.3331    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    4.4559   -2.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2867    5.0071   -1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563    4.9564   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452    2.9186   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087    3.7390   -3.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2853    4.7972   -2.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013    6.8110   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893    6.5439   -1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4964    6.5252   -1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3477    4.8802   -3.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9587    3.1694   -3.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2906    3.5390   -4.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346    1.6423   -3.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8713   -0.9228   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8574   -1.2481   -2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923   -0.5803   -3.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4370   -2.7656   -4.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5417   -3.9549   -4.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2113   -4.8337   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9976   -7.0453   -3.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9261   -6.5329   -2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6211   -6.3524   -3.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637   -4.0377   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3510   -2.2469    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468   -2.4704   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468   -3.8589    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7045    1.4427   -2.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241    1.8954    0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830    0.5980    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093    4.2584    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5368    1.3254    5.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5603    1.5767    3.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5899   -0.1215    2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322   -2.9342    3.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579   -4.6910    1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875   -3.0139    3.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565   -1.5963    3.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870   -2.5079    1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -2.4204    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3393    0.1014    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -1.2784    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1759    1.7539    2.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4379    0.2176    3.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0871    0.7167    3.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7598    0.4218    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3108   -0.8059    3.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0884   -1.0938    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2232   -2.5544    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9234   -0.8821   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3278   -2.7834    3.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559   -3.6258    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0756   -3.3713    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -4.5108    2.1369 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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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 14  3  1  0  0  0  0
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 14  8  1  0  0  0  0
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 39  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0005160

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C3([H])[H])C2=C(OC([H])([H])[H])C2=C([H])C(=C3C(O[C@]4(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@](O[H])(C(=O)C([H])([H])[H])[C@@]([H])(O[H])C5([H])[H])[C@@]5([H])O[C@@](O[C@@]35[H])(C([H])(OC([H])([H])[H])OC([H])([H])[H])[C@]4(O[H])C([H])([H])N3C([H])=NC4=C3C(=O)N([H])C(=N4)N([H])[H])=C12)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H57N5O21/c1-16-10-21-28(33(58)30-29(34(21)63-7)23(11-22(55)32(30)57)69-26-13-43(6,60)37(17(2)66-26)68-20(5)54)35-27(16)36-38-46(71-35,70-25-12-24(56)45(62,18(3)53)19(4)67-25)44(61,47(72-36,73-38)41(64-8)65-9)14-52-15-49-39-31(52)40(59)51-42(48)50-39/h10,15,17,19,22-26,36-38,41,55-56,58,60-62H,11-14H2,1-9H3,(H3,48,50,51,59)/t17-,19-,22-,23-,24-,25-,26-,36-,37+,38-,43-,44-,45+,46+,47-/m0/s1

> <INCHI_KEY>
AQNXBHLKTFXZNI-SOROEEJSSA-N

> <FORMULA>
C47H57N5O21

> <MOLECULAR_WEIGHT>
1027.987

> <EXACT_MASS>
1027.354603875

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
102.8469440731503

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,6R)-6-{[(1S,8S,10S,17S,18S,19R,21S)-17-{[(2S,4S,5S,6S)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-18-[(2-amino-6-oxo-6,7-dihydro-1H-purin-7-yl)methyl]-19-(dimethoxymethyl)-10,13,18-trihydroxy-6-methoxy-3-methyl-11-oxo-16,20,22-trioxahexacyclo[17.2.1.0^{2,15}.0^{5,14}.0^{7,12}.0^{17,21}]docosa-2,4,6,12,14-pentaen-8-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
1.0859176136666684

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.27860188681009

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.20877279205025

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9715956504201696

> <JCHEM_POLAR_SURFACE_AREA>
359.4200000000001

> <JCHEM_REFRACTIVITY>
242.83810000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,6R)-6-{[(1S,8S,10S,17S,18S,19R,21S)-17-{[(2S,4S,5S,6S)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-18-[(2-amino-6-oxo-1H-purin-7-yl)methyl]-19-(dimethoxymethyl)-10,13,18-trihydroxy-6-methoxy-3-methyl-11-oxo-16,20,22-trioxahexacyclo[17.2.1.0^{2,15}.0^{5,14}.0^{7,12}.0^{17,21}]docosa-2,4,6,12,14-pentaen-8-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0005160 (Gutingimycin)

     RDKit          3D

130139  0  0  0  0  0  0  0  0999 V2000
    4.0506    2.0624    2.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0005160 (Gutingimycin)

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       4.051   2.062   2.141  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.972   1.192   1.010  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.817   0.473   0.763  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.666  -0.797   1.230  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.423  -1.416   0.914  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.453  -0.781   0.188  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.728  -1.434  -0.087  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.650   0.507  -0.270  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.336   1.160  -1.030  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.154   2.438  -1.513  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.057   3.067  -1.214  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.250   4.443  -1.734  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.011   2.413  -0.467  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.834   1.140   0.016  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.171   3.118  -2.341  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.141   3.810  -1.636  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.351   3.179  -1.865  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.521   4.088  -1.971  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.778   4.908  -0.895  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.679   6.240  -1.192  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.666   3.426  -2.410  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.091   3.823  -3.674  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.150   2.767  -3.244  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.974   2.058  -3.018  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.503   1.004  -2.069  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.079   0.030  -2.817  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.730  -1.013  -2.240  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.056  -1.339  -2.871  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.075  -2.708  -3.511  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.386  -2.983  -3.903  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.629  -3.790  -2.551  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.656  -4.261  -1.757  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.100  -4.917  -3.363  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.705  -6.286  -3.215  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.185  -4.723  -4.141  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.534  -3.243  -1.635  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.042  -2.940  -0.273  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.953  -2.205  -2.324  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.513   0.430  -1.262  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.489   1.850  -1.240  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.743   1.359  -1.626  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.216   1.694   0.197  0.00  0.00           C+0
HETATM   43  N   UNK     0      -3.979   2.426   1.162  0.00  0.00           N+0
HETATM   44  C   UNK     0      -3.690   3.642   1.664  0.00  0.00           C+0
HETATM   45  N   UNK     0      -4.630   3.972   2.547  0.00  0.00           N+0
HETATM   46  C   UNK     0      -5.535   2.991   2.634  0.00  0.00           C+0
HETATM   47  N   UNK     0      -6.667   2.839   3.391  0.00  0.00           N+0
HETATM   48  C   UNK     0      -7.411   1.728   3.303  0.00  0.00           C+0
HETATM   49  N   UNK     0      -8.593   1.531   4.078  0.00  0.00           N+0
HETATM   50  N   UNK     0      -7.029   0.759   2.458  0.00  0.00           N+0
HETATM   51  C   UNK     0      -5.908   0.883   1.694  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.553  -0.021   0.910  0.00  0.00           O+0
HETATM   53  C   UNK     0      -5.113   2.026   1.759  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.270  -2.764   1.456  0.00  0.00           C+0
HETATM   55  O   UNK     0       0.677  -3.604   0.743  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.793  -3.115   2.785  0.00  0.00           C+0
HETATM   57  O   UNK     0       2.154  -4.486   2.841  0.00  0.00           O+0
HETATM   58  C   UNK     0       2.984  -2.306   3.135  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.654  -1.612   1.959  0.00  0.00           C+0
HETATM   60  O   UNK     0       4.778  -0.939   2.280  0.00  0.00           O+0
HETATM   61  C   UNK     0       5.949  -1.507   1.787  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.830  -0.643   0.981  0.00  0.00           C+0
HETATM   63  C   UNK     0       7.898  -0.034   1.874  0.00  0.00           C+0
HETATM   64  C   UNK     0       7.328   0.721   3.034  0.00  0.00           C+0
HETATM   65  O   UNK     0       8.647   0.845   1.090  0.00  0.00           O+0
HETATM   66  C   UNK     0       8.788  -1.177   2.327  0.00  0.00           C+0
HETATM   67  O   UNK     0       9.719  -1.436   1.322  0.00  0.00           O+0
HETATM   68  C   UNK     0      11.072  -1.219   1.569  0.00  0.00           C+0
HETATM   69  C   UNK     0      12.126  -1.474   0.547  0.00  0.00           C+0
HETATM   70  O   UNK     0      11.388  -0.789   2.712  0.00  0.00           O+0
HETATM   71  C   UNK     0       7.914  -2.389   2.644  0.00  0.00           C+0
HETATM   72  C   UNK     0       8.113  -3.495   1.656  0.00  0.00           C+0
HETATM   73  O   UNK     0       6.612  -2.042   2.891  0.00  0.00           O+0
HETATM   74  H   UNK     0       3.000   2.303   2.419  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.590   1.649   2.976  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.587   2.975   1.787  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.022  -2.333   0.162  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.673   4.456  -2.742  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.287   5.007  -1.702  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.956   4.956  -1.036  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.945   2.919  -0.248  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.709   3.739  -3.140  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.285   4.797  -2.833  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.901   6.811  -0.245  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.689   6.544  -1.614  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.496   6.525  -1.907  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.348   4.880  -3.757  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.959   3.169  -3.963  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.291   3.539  -4.413  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.535   1.642  -3.928  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.871  -0.923  -1.143  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.857  -1.248  -2.120  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.292  -0.580  -3.660  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.437  -2.766  -4.413  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.542  -3.955  -4.037  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.211  -4.834  -1.052  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.998  -7.045  -3.593  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.926  -6.533  -2.170  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.621  -6.352  -3.868  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.764  -4.038  -1.533  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.351  -2.247   0.239  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.047  -2.470  -0.231  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.047  -3.859   0.368  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.705   1.443  -2.638  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.124   1.895   0.461  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.283   0.598   0.484  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.809   4.258   1.382  0.00  0.00           H+0
HETATM  108  H   UNK     0      -8.537   1.325   5.116  0.00  0.00           H+0
HETATM  109  H   UNK     0      -9.560   1.577   3.688  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.590  -0.122   2.370  0.00  0.00           H+0
HETATM  111  H   UNK     0       1.032  -2.934   3.591  0.00  0.00           H+0
HETATM  112  H   UNK     0       2.458  -4.691   1.897  0.00  0.00           H+0
HETATM  113  H   UNK     0       3.788  -3.014   3.517  0.00  0.00           H+0
HETATM  114  H   UNK     0       2.857  -1.596   3.986  0.00  0.00           H+0
HETATM  115  H   UNK     0       3.887  -2.508   1.267  0.00  0.00           H+0
HETATM  116  H   UNK     0       5.654  -2.420   1.185  0.00  0.00           H+0
HETATM  117  H   UNK     0       6.339   0.101   0.353  0.00  0.00           H+0
HETATM  118  H   UNK     0       7.408  -1.278   0.257  0.00  0.00           H+0
HETATM  119  H   UNK     0       7.176   1.754   2.717  0.00  0.00           H+0
HETATM  120  H   UNK     0       6.438   0.218   3.434  0.00  0.00           H+0
HETATM  121  H   UNK     0       8.087   0.717   3.849  0.00  0.00           H+0
HETATM  122  H   UNK     0       8.760   0.422   0.190  0.00  0.00           H+0
HETATM  123  H   UNK     0       9.311  -0.806   3.255  0.00  0.00           H+0
HETATM  124  H   UNK     0      13.088  -1.094   0.941  0.00  0.00           H+0
HETATM  125  H   UNK     0      12.223  -2.554   0.334  0.00  0.00           H+0
HETATM  126  H   UNK     0      11.923  -0.882  -0.369  0.00  0.00           H+0
HETATM  127  H   UNK     0       8.328  -2.783   3.620  0.00  0.00           H+0
HETATM  128  H   UNK     0       7.256  -3.626   0.969  0.00  0.00           H+0
HETATM  129  H   UNK     0       9.076  -3.371   1.074  0.00  0.00           H+0
HETATM  130  H   UNK     0       8.241  -4.511   2.137  0.00  0.00           H+0
CONECT    1    2   74   75   76                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5   59                                                  
CONECT    5    4    6   54                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   77                                                       
CONECT    8    6    9   14                                                  
CONECT    9    8   10   39                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   78   79   80                                             
CONECT   13   11   14   81                                                  
CONECT   14   13    3    8                                                  
CONECT   15   10   16   24   82                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   23   40                                             
CONECT   18   17   19   21   83                                             
CONECT   19   18   20                                                       
CONECT   20   19   84   85   86                                             
CONECT   21   18   22                                                       
CONECT   22   21   87   88   89                                             
CONECT   23   17   24                                                       
CONECT   24   23   25   15   90                                             
CONECT   25   24   26   39   40                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   38   91                                             
CONECT   28   27   29   92   93                                             
CONECT   29   28   30   31   94                                             
CONECT   30   29   95                                                       
CONECT   31   29   32   33   36                                             
CONECT   32   31   96                                                       
CONECT   33   31   34   35                                                  
CONECT   34   33   97   98   99                                             
CONECT   35   33                                                            
CONECT   36   31   37   38  100                                             
CONECT   37   36  101  102  103                                             
CONECT   38   36   27                                                       
CONECT   39   25    9                                                       
CONECT   40   25   41   42   17                                             
CONECT   41   40  104                                                       
CONECT   42   40   43  105  106                                             
CONECT   43   42   44   53                                                  
CONECT   44   43   45  107                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48  108  109                                                  
CONECT   50   48   51  110                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   43   46                                                  
CONECT   54    5   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58  111                                             
CONECT   57   56  112                                                       
CONECT   58   56   59  113  114                                             
CONECT   59   58   60    4  115                                             
CONECT   60   59   61                                                       
CONECT   61   60   62   73  116                                             
CONECT   62   61   63  117  118                                             
CONECT   63   62   64   65   66                                             
CONECT   64   63  119  120  121                                             
CONECT   65   63  122                                                       
CONECT   66   63   67   71  123                                             
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68  124  125  126                                             
CONECT   70   68                                                            
CONECT   71   66   72   73  127                                             
CONECT   72   71  128  129  130                                             
CONECT   73   71   61                                                       
CONECT   74    1                                                            
CONECT   75    1                                                            
CONECT   76    1                                                            
CONECT   77    7                                                            
CONECT   78   12                                                            
CONECT   79   12                                                            
CONECT   80   12                                                            
CONECT   81   13                                                            
CONECT   82   15                                                            
CONECT   83   18                                                            
CONECT   84   20                                                            
CONECT   85   20                                                            
CONECT   86   20                                                            
CONECT   87   22                                                            
CONECT   88   22                                                            
CONECT   89   22                                                            
CONECT   90   24                                                            
CONECT   91   27                                                            
CONECT   92   28                                                            
CONECT   93   28                                                            
CONECT   94   29                                                            
CONECT   95   30                                                            
CONECT   96   32                                                            
CONECT   97   34                                                            
CONECT   98   34                                                            
CONECT   99   34                                                            
CONECT  100   36                                                            
CONECT  101   37                                                            
CONECT  102   37                                                            
CONECT  103   37                                                            
CONECT  104   41                                                            
CONECT  105   42                                                            
CONECT  106   42                                                            
CONECT  107   44                                                            
CONECT  108   49                                                            
CONECT  109   49                                                            
CONECT  110   50                                                            
CONECT  111   56                                                            
CONECT  112   57                                                            
CONECT  113   58                                                            
CONECT  114   58                                                            
CONECT  115   59                                                            
CONECT  116   61                                                            
CONECT  117   62                                                            
CONECT  118   62                                                            
CONECT  119   64                                                            
CONECT  120   64                                                            
CONECT  121   64                                                            
CONECT  122   65                                                            
CONECT  123   66                                                            
CONECT  124   69                                                            
CONECT  125   69                                                            
CONECT  126   69                                                            
CONECT  127   71                                                            
CONECT  128   72                                                            
CONECT  129   72                                                            
CONECT  130   72                                                            
MASTER        0    0    0    0    0    0    0    0  130    0  278    0
END
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3D PDB for NP0005160 (Gutingimycin)

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SMILES for NP0005160 (Gutingimycin)
[H]OC1=C2C(=O)[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C3([H])[H])C2=C(OC([H])([H])[H])C2=C([H])C(=C3C(O[C@]4(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@](O[H])(C(=O)C([H])([H])[H])[C@@]([H])(O[H])C5([H])[H])[C@@]5([H])O[C@@](O[C@@]35[H])(C([H])(OC([H])([H])[H])OC([H])([H])[H])[C@]4(O[H])C([H])([H])N3C([H])=NC4=C3C(=O)N([H])C(=N4)N([H])[H])=C12)C([H])([H])[H]
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INCHI for NP0005160 (Gutingimycin)
InChI=1S/C47H57N5O21/c1-16-10-21-28(33(58)30-29(34(21)63-7)23(11-22(55)32(30)57)69-26-13-43(6,60)37(17(2)66-26)68-20(5)54)35-27(16)36-38-46(71-35,70-25-12-24(56)45(62,18(3)53)19(4)67-25)44(61,47(72-36,73-38)41(64-8)65-9)14-52-15-49-39-31(52)40(59)51-42(48)50-39/h10,15,17,19,22-26,36-38,41,55-56,58,60-62H,11-14H2,1-9H3,(H3,48,50,51,59)/t17-,19-,22-,23-,24-,25-,26-,36-,37+,38-,43-,44-,45+,46+,47-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(3R,6R)-6-{[(1S,17S,18S,19R,21S)-17-{[(2S,5S)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-19-(dimethoxymethyl)-10,13,18-trihydroxy-18-[(6-hydroxy-2-imino-3,7-dihydro-2H-purin-7-yl)methyl]-6-methoxy-3-methyl-11-oxo-16,20,22-trioxahexacyclo[17.2.1.0,.0,.0,.0,]docosa-2(15),3,5,7(12),13-pentaen-8-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetic acidGenerator
Chemical FormulaC47H57N5O21
Average Mass1027.9870 Da
Monoisotopic Mass1027.35460 Da
IUPAC Name(2S,3R,4S,6R)-6-{[(1S,8S,10S,17S,18S,19R,21S)-17-{[(2S,4S,5S,6S)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-18-[(2-amino-6-oxo-6,7-dihydro-1H-purin-7-yl)methyl]-19-(dimethoxymethyl)-10,13,18-trihydroxy-6-methoxy-3-methyl-11-oxo-16,20,22-trioxahexacyclo[17.2.1.0^{2,15}.0^{5,14}.0^{7,12}.0^{17,21}]docosa-2,4,6,12,14-pentaen-8-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate
Traditional Name(2S,3R,4S,6R)-6-{[(1S,8S,10S,17S,18S,19R,21S)-17-{[(2S,4S,5S,6S)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-18-[(2-amino-6-oxo-1H-purin-7-yl)methyl]-19-(dimethoxymethyl)-10,13,18-trihydroxy-6-methoxy-3-methyl-11-oxo-16,20,22-trioxahexacyclo[17.2.1.0^{2,15}.0^{5,14}.0^{7,12}.0^{17,21}]docosa-2,4,6,12,14-pentaen-8-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate
CAS Registry NumberNot Available
SMILES
COC(OC)[C@]12O[C@@H]3[C@H](O1)[C@@](O[C@H]1CC(O)[C@](O)(C(C)O1)C(C)=O)(OC1=C4C(O)=C5C(=O)C(O)CC(O[C@H]6CC(C)(O)[C@H](OC(C)=O)C(C)O6)C5=C(OC)C4=CC(C)=C31)[C@@]2(O)CN1C=NC2=C1C(=O)NC(N)=N2
InChI Identifier
InChI=1S/C47H57N5O21/c1-16-10-21-28(33(58)30-29(34(21)63-7)23(11-22(55)32(30)57)69-26-13-43(6,60)37(17(2)66-26)68-20(5)54)35-27(16)36-38-46(71-35,70-25-12-24(56)45(62,18(3)53)19(4)67-25)44(61,47(72-36,73-38)41(64-8)65-9)14-52-15-49-39-31(52)40(59)51-42(48)50-39/h10,15,17,19,22-26,36-38,41,55-56,58,60-62H,11-14H2,1-9H3,(H3,48,50,51,59)/t17?,19?,22?,23?,24?,25-,26-,36-,37+,38-,43?,44-,45+,46+,47-/m0/s1
InChI KeyAQNXBHLKTFXZNI-SOROEEJSSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
StreptomycesNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.42ALOGPS
logP1.09ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)8.21ChemAxon
pKa (Strongest Basic)-0.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area359.42 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity242.84 m³·mol⁻¹ChemAxon
Polarizability102.85 ųChemAxon
Number of Rings10ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA001202  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10480073  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21777557  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Maskey RP, Sevvana M, Uson I, Helmke E, Laatsch H: Gutingimycin: a highly complex metabolite from a marine streptomycete. Angew Chem Int Ed Engl. 2004 Feb 27;43(10):1281-3. doi: 10.1002/anie.200352312. [PubMed:14991799  ]