NP-MRD: Showing NP-Card for Pradimicin FL (NP0022957)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 08:06:09 UTC

Updated at

2021-07-15 17:40:27 UTC

NP-MRD ID

NP0022957

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pradimicin FL

Provided By

NPAtlas

Description

Pradimicin FL is found in Actinomadura, Actinomadura verrucosospora and Actinomadura verrucosospora subsp. neohibisca subsp. nov.. Pradimicin FL was first documented in 1993 (PMID: 8478257). Based on a literature review very few articles have been published on (2S)-3-hydroxy-2-({hydroxy[(10S,11S)-2,5,11,17-tetrahydroxy-10-{[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]Docosa-1(14),2,4(9),5,7,12,16(21),17,19-nonaen-6-yl]methylidene}amino)propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108123D          

109115  0  0  0  0            999 V2000
   -4.6566    2.5840    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1172    2.3287   -0.7664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652    1.4421   -1.5853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3464   -0.0192   -1.1486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7136   -0.0968    0.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9760   -0.7019    0.3271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9316    0.3395    0.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1703   -0.2237    0.2427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0862    0.9033   -0.1070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5532    1.5221   -1.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5674   -0.9298    1.5527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2832    0.0118    2.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3305   -1.2900    2.3389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9620   -0.1306    3.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1471   -1.6585    1.4237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4202   -2.9726    1.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906   -0.7498   -1.5525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2199   -1.1735   -2.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -0.0489   -1.3203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7692   -0.6469   -0.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -0.0651   -0.7072 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4454   -1.0137   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -2.1660    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933   -3.1671    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083   -4.0230    1.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154   -3.1131    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910   -4.3579    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995   -4.2516   -0.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -5.5071    0.7470 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5769   -6.7961    0.7254 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7823   -7.4293    2.0192 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6778   -7.6474    2.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -7.6126   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6903   -7.6358   -1.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -8.3502   -0.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774   -1.9921   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696   -1.8882   -1.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014   -1.0228   -0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404    0.3299   -1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182    1.2001   -1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    2.5397   -1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    2.9967   -1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829    2.1348   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5001    0.7508   -1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5687   -0.0381   -1.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9495    2.6530   -0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9526    1.9455   -0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754    4.0791   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    4.5233    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456    5.8071    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5337    6.3555    1.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7429    5.6392    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383    6.7021    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0615    6.1137    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100    7.1650    0.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9551    4.9176   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    4.3920   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    5.0916   -0.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590    0.5099   -2.0930 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2692    1.4909   -2.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800    1.1429   -0.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016    1.8579   -1.6301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6736    3.3319   -1.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426    1.9504    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4921    2.4925    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578    3.6902    0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5537    3.1349   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7616    1.5030   -2.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868   -0.5167   -1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2886   -1.1082   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0438   -0.9531   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9584    1.6778    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1187    0.6242   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9138    0.9193   -1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2412   -1.7517    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0576    0.3952    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5968   -2.1003    3.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1165    0.2296    2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356   -1.6467    2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9396   -2.9595    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -1.7256   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7296   -2.0290   -2.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    0.5864   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106    0.9255   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459   -2.1648    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807   -4.0669    2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598   -3.3303    2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331   -4.8826    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637   -5.7138    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6452   -6.4532    0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6163   -6.9536    2.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795   -8.4943    1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   -7.1089    3.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -7.9027   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7678   -2.4094   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    3.1687   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5168    0.0815   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0834    3.8401    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5132    5.9275    1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6435    4.5887    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1563    6.0615    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3068    7.6632    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578    6.8669   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -0.3327   -2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284    1.4298   -3.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    1.5136   -2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250    3.7231   -2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658    3.6713   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    3.8571   -1.5871 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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 26 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 40 59  1  0  0  0  0
 59 60  1  0  0  0  0
 19 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62  3  1  0  0  0  0
 15  6  1  0  0  0  0
 59 21  1  0  0  0  0
 38 22  1  0  0  0  0
 44 39  1  0  0  0  0
 56 48  1  0  0  0  0
 57 42  1  0  0  0  0
  1 64  1  0  0  0  0
  1 65  1  0  0  0  0
  1 66  1  0  0  0  0
  2 67  1  0  0  0  0
  3 68  1  6  0  0  0
  4 69  1  6  0  0  0
  6 70  1  6  0  0  0
  8 71  1  6  0  0  0
  9 72  1  0  0  0  0
  9 73  1  0  0  0  0
 10 74  1  0  0  0  0
 11 75  1  6  0  0  0
 12 76  1  0  0  0  0
 13 77  1  1  0  0  0
 14 78  1  0  0  0  0
 15 79  1  1  0  0  0
 16 80  1  0  0  0  0
 17 81  1  1  0  0  0
 18 82  1  0  0  0  0
 19 83  1  6  0  0  0
 21 84  1  1  0  0  0
 23 85  1  0  0  0  0
 25 86  1  0  0  0  0
 25 87  1  0  0  0  0
 25 88  1  0  0  0  0
 29 89  1  0  0  0  0
 30 90  1  6  0  0  0
 31 91  1  0  0  0  0
 31 92  1  0  0  0  0
 32 93  1  0  0  0  0
 35 94  1  0  0  0  0
 37 95  1  0  0  0  0
 41 96  1  0  0  0  0
 45 97  1  0  0  0  0
 49 98  1  0  0  0  0
 52 99  1  0  0  0  0
 52100  1  0  0  0  0
 52101  1  0  0  0  0
 53102  1  0  0  0  0
 55103  1  0  0  0  0
 59104  1  6  0  0  0
 60105  1  0  0  0  0
 62106  1  6  0  0  0
 63107  1  0  0  0  0
 63108  1  0  0  0  0
 63109  1  0  0  0  0
M  END

     RDKit          3D

109115  0  0  0  0  0  0  0  0999 V2000
   -4.6566    2.5840    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1172    2.3287   -0.7664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652    1.4421   -1.5853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3464   -0.0192   -1.1486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7136   -0.0968    0.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9760   -0.7019    0.3271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9316    0.3395    0.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1703   -0.2237    0.2427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0862    0.9033   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5532    1.5221   -1.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5674   -0.9298    1.5527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2832    0.0118    2.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3305   -1.2900    2.3389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9620   -0.1306    3.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1471   -1.6585    1.4237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4202   -2.9726    1.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906   -0.7498   -1.5525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2199   -1.1735   -2.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -0.0489   -1.3203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7692   -0.6469   -0.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -0.0651   -0.7072 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4454   -1.0137   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -2.1660    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933   -3.1671    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083   -4.0230    1.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154   -3.1131    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910   -4.3579    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995   -4.2516   -0.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -5.5071    0.7470 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5769   -6.7961    0.7254 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7823   -7.4293    2.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778   -7.6474    2.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -7.6126   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6903   -7.6358   -1.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -8.3502   -0.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774   -1.9921   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696   -1.8882   -1.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014   -1.0228   -0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404    0.3299   -1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182    1.2001   -1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    2.5397   -1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    2.9967   -1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829    2.1348   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5001    0.7508   -1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5687   -0.0381   -1.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9495    2.6530   -0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9526    1.9455   -0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754    4.0791   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    4.5233    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456    5.8071    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5337    6.3555    1.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7429    5.6392    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383    6.7021    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0615    6.1137    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100    7.1650    0.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9551    4.9176   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    4.3920   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    5.0916   -0.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590    0.5099   -2.0930 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2692    1.4909   -2.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800    1.1429   -0.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016    1.8579   -1.6301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6736    3.3319   -1.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426    1.9504    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4921    2.4925    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578    3.6902    0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5537    3.1349   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7616    1.5030   -2.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868   -0.5167   -1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2886   -1.1082   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0438   -0.9531   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9584    1.6778    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1187    0.6242   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9138    0.9193   -1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2412   -1.7517    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0576    0.3952    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5968   -2.1003    3.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1165    0.2296    2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356   -1.6467    2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9396   -2.9595    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -1.7256   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7296   -2.0290   -2.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    0.5864   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106    0.9255   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459   -2.1648    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807   -4.0669    2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598   -3.3303    2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331   -4.8826    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637   -5.7138    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6452   -6.4532    0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6163   -6.9536    2.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795   -8.4943    1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   -7.1089    3.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -7.9027   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7678   -2.4094   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    3.1687   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5168    0.0815   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0834    3.8401    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5132    5.9275    1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6435    4.5887    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1563    6.0615    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3068    7.6632    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578    6.8669   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -0.3327   -2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284    1.4298   -3.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    1.5136   -2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250    3.7231   -2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658    3.6713   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    3.8571   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  2  0
 33 35  1  0
 26 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 43 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 50 53  2  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
 56 57  1  0
 57 58  2  0
 40 59  1  0
 59 60  1  0
 19 61  1  0
 61 62  1  0
 62 63  1  0
 62  3  1  0
 15  6  1  0
 59 21  1  0
 38 22  1  0
 44 39  1  0
 56 48  1  0
 57 42  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  2 67  1  0
  3 68  1  6
  4 69  1  6
  6 70  1  6
  8 71  1  6
  9 72  1  0
  9 73  1  0
 10 74  1  0
 11 75  1  6
 12 76  1  0
 13 77  1  1
 14 78  1  0
 15 79  1  1
 16 80  1  0
 17 81  1  1
 18 82  1  0
 19 83  1  6
 21 84  1  1
 23 85  1  0
 25 86  1  0
 25 87  1  0
 25 88  1  0
 29 89  1  0
 30 90  1  6
 31 91  1  0
 31 92  1  0
 32 93  1  0
 35 94  1  0
 37 95  1  0
 41 96  1  0
 45 97  1  0
 49 98  1  0
 52 99  1  0
 52100  1  0
 52101  1  0
 53102  1  0
 55103  1  0
 59104  1  6
 60105  1  0
 62106  1  6
 63107  1  0
 63108  1  0
 63109  1  0
M  END


  Mrv1652307042108123D          

109115  0  0  0  0            999 V2000
   -4.6566    2.5840    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1172    2.3287   -0.7664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652    1.4421   -1.5853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3464   -0.0192   -1.1486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7136   -0.0968    0.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9760   -0.7019    0.3271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9316    0.3395    0.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1703   -0.2237    0.2427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0862    0.9033   -0.1070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5532    1.5221   -1.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5674   -0.9298    1.5527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2832    0.0118    2.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3305   -1.2900    2.3389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9620   -0.1306    3.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1471   -1.6585    1.4237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4202   -2.9726    1.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906   -0.7498   -1.5525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2199   -1.1735   -2.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -0.0489   -1.3203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7692   -0.6469   -0.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -0.0651   -0.7072 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4454   -1.0137   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -2.1660    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933   -3.1671    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083   -4.0230    1.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154   -3.1131    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910   -4.3579    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995   -4.2516   -0.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -5.5071    0.7470 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5769   -6.7961    0.7254 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7823   -7.4293    2.0192 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6778   -7.6474    2.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -7.6126   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6903   -7.6358   -1.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -8.3502   -0.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774   -1.9921   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696   -1.8882   -1.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014   -1.0228   -0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404    0.3299   -1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182    1.2001   -1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    2.5397   -1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    2.9967   -1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829    2.1348   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5001    0.7508   -1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5687   -0.0381   -1.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9495    2.6530   -0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9526    1.9455   -0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754    4.0791   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    4.5233    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456    5.8071    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5337    6.3555    1.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7429    5.6392    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383    6.7021    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0615    6.1137    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100    7.1650    0.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9551    4.9176   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    4.3920   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    5.0916   -0.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590    0.5099   -2.0930 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2692    1.4909   -2.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800    1.1429   -0.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016    1.8579   -1.6301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6736    3.3319   -1.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426    1.9504    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4921    2.4925    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578    3.6902    0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5537    3.1349   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7616    1.5030   -2.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868   -0.5167   -1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2886   -1.1082   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0438   -0.9531   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9584    1.6778    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1187    0.6242   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9138    0.9193   -1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2412   -1.7517    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0576    0.3952    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5968   -2.1003    3.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1165    0.2296    2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356   -1.6467    2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9396   -2.9595    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -1.7256   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7296   -2.0290   -2.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    0.5864   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106    0.9255   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459   -2.1648    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807   -4.0669    2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598   -3.3303    2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331   -4.8826    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637   -5.7138    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6452   -6.4532    0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6163   -6.9536    2.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795   -8.4943    1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   -7.1089    3.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -7.9027   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7678   -2.4094   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    3.1687   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5168    0.0815   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0834    3.8401    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5132    5.9275    1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6435    4.5887    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1563    6.0615    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3068    7.6632    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578    6.8669   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -0.3327   -2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284    1.4298   -3.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    1.5136   -2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250    3.7231   -2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658    3.6713   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    3.8571   -1.5871 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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 26 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 40 59  1  0  0  0  0
 59 60  1  0  0  0  0
 19 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62  3  1  0  0  0  0
 15  6  1  0  0  0  0
 59 21  1  0  0  0  0
 38 22  1  0  0  0  0
 44 39  1  0  0  0  0
 56 48  1  0  0  0  0
 57 42  1  0  0  0  0
  1 64  1  0  0  0  0
  1 65  1  0  0  0  0
  1 66  1  0  0  0  0
  2 67  1  0  0  0  0
  3 68  1  6  0  0  0
  4 69  1  6  0  0  0
  6 70  1  6  0  0  0
  8 71  1  6  0  0  0
  9 72  1  0  0  0  0
  9 73  1  0  0  0  0
 10 74  1  0  0  0  0
 11 75  1  6  0  0  0
 12 76  1  0  0  0  0
 13 77  1  1  0  0  0
 14 78  1  0  0  0  0
 15 79  1  1  0  0  0
 16 80  1  0  0  0  0
 17 81  1  1  0  0  0
 18 82  1  0  0  0  0
 19 83  1  6  0  0  0
 21 84  1  1  0  0  0
 23 85  1  0  0  0  0
 25 86  1  0  0  0  0
 25 87  1  0  0  0  0
 25 88  1  0  0  0  0
 29 89  1  0  0  0  0
 30 90  1  6  0  0  0
 31 91  1  0  0  0  0
 31 92  1  0  0  0  0
 32 93  1  0  0  0  0
 35 94  1  0  0  0  0
 37 95  1  0  0  0  0
 41 96  1  0  0  0  0
 45 97  1  0  0  0  0
 49 98  1  0  0  0  0
 52 99  1  0  0  0  0
 52100  1  0  0  0  0
 52101  1  0  0  0  0
 53102  1  0  0  0  0
 55103  1  0  0  0  0
 59104  1  6  0  0  0
 60105  1  0  0  0  0
 62106  1  6  0  0  0
 63107  1  0  0  0  0
 63108  1  0  0  0  0
 63109  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022957

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)C1=C(C([H])=C2C(=C1O[H])C1=C(C([H])=C3C(=O)C4=C(O[H])C([H])=C(OC([H])([H])[H])C([H])=C4C(=O)C3=C1O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]1([H])O[H])C([H])([H])[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H46N2O20/c1-11-5-17-24(31(51)21(11)38(56)43-18(9-44)39(57)58)23-15(8-16-25(32(23)52)28(48)14-6-13(59-4)7-19(46)22(14)27(16)47)29(49)36(17)62-41-35(55)37(26(42-3)12(2)60-41)63-40-34(54)33(53)30(50)20(10-45)61-40/h5-8,12,18,20,26,29-30,33-37,40-42,44-46,49-55H,9-10H2,1-4H3,(H,43,56)(H,57,58)/t12-,18+,20-,26+,29+,30+,33+,34-,35-,36+,37+,40+,41+/m1/s1

> <INCHI_KEY>
OCMFGTQYTXVJRJ-SUZGDMLVSA-N

> <FORMULA>
C41H46N2O20

> <MOLECULAR_WEIGHT>
886.813

> <EXACT_MASS>
886.264391889

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
89.15784814068857

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-{[(10S,11S)-2,5,11,17-tetrahydroxy-10-{[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1,3(12),4,6,8,13,16,18,20-nonaen-6-yl]formamido}propanoic acid

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-2.197337331036968

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.0060093741988245

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.649597171606488

> <JCHEM_PKA_STRONGEST_BASIC>
8.996668679401672

> <JCHEM_POLAR_SURFACE_AREA>
361.02000000000004

> <JCHEM_REFRACTIVITY>
210.54979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-{[(10S,11S)-2,5,11,17-tetrahydroxy-10-{[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1,3(12),4,6,8,13,16,18,20-nonaen-6-yl]formamido}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109115  0  0  0  0  0  0  0  0999 V2000
   -4.6566    2.5840    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1172    2.3287   -0.7664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652    1.4421   -1.5853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3464   -0.0192   -1.1486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7136   -0.0968    0.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9760   -0.7019    0.3271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9316    0.3395    0.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1703   -0.2237    0.2427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0862    0.9033   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5532    1.5221   -1.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5674   -0.9298    1.5527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2832    0.0118    2.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3305   -1.2900    2.3389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9620   -0.1306    3.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1471   -1.6585    1.4237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4202   -2.9726    1.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906   -0.7498   -1.5525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2199   -1.1735   -2.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -0.0489   -1.3203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7692   -0.6469   -0.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -0.0651   -0.7072 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4454   -1.0137   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -2.1660    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933   -3.1671    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083   -4.0230    1.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154   -3.1131    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910   -4.3579    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995   -4.2516   -0.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -5.5071    0.7470 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5769   -6.7961    0.7254 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7823   -7.4293    2.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778   -7.6474    2.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -7.6126   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6903   -7.6358   -1.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -8.3502   -0.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774   -1.9921   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696   -1.8882   -1.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014   -1.0228   -0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404    0.3299   -1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182    1.2001   -1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    2.5397   -1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    2.9967   -1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829    2.1348   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5001    0.7508   -1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5687   -0.0381   -1.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9495    2.6530   -0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9526    1.9455   -0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754    4.0791   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    4.5233    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456    5.8071    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5337    6.3555    1.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7429    5.6392    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383    6.7021    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0615    6.1137    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100    7.1650    0.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9551    4.9176   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    4.3920   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    5.0916   -0.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590    0.5099   -2.0930 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2692    1.4909   -2.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800    1.1429   -0.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016    1.8579   -1.6301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6736    3.3319   -1.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426    1.9504    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4921    2.4925    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578    3.6902    0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5537    3.1349   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7616    1.5030   -2.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868   -0.5167   -1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2886   -1.1082   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0438   -0.9531   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9584    1.6778    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1187    0.6242   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9138    0.9193   -1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2412   -1.7517    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0576    0.3952    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5968   -2.1003    3.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1165    0.2296    2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356   -1.6467    2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9396   -2.9595    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -1.7256   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7296   -2.0290   -2.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    0.5864   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106    0.9255   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459   -2.1648    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807   -4.0669    2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598   -3.3303    2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331   -4.8826    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637   -5.7138    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6452   -6.4532    0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6163   -6.9536    2.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795   -8.4943    1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   -7.1089    3.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -7.9027   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7678   -2.4094   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    3.1687   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5168    0.0815   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0834    3.8401    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5132    5.9275    1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6435    4.5887    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1563    6.0615    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3068    7.6632    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578    6.8669   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -0.3327   -2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284    1.4298   -3.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    1.5136   -2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250    3.7231   -2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658    3.6713   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    3.8571   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  2  0
 33 35  1  0
 26 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 43 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 50 53  2  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
 56 57  1  0
 57 58  2  0
 40 59  1  0
 59 60  1  0
 19 61  1  0
 61 62  1  0
 62 63  1  0
 62  3  1  0
 15  6  1  0
 59 21  1  0
 38 22  1  0
 44 39  1  0
 56 48  1  0
 57 42  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  2 67  1  0
  3 68  1  6
  4 69  1  6
  6 70  1  6
  8 71  1  6
  9 72  1  0
  9 73  1  0
 10 74  1  0
 11 75  1  6
 12 76  1  0
 13 77  1  1
 14 78  1  0
 15 79  1  1
 16 80  1  0
 17 81  1  1
 18 82  1  0
 19 83  1  6
 21 84  1  1
 23 85  1  0
 25 86  1  0
 25 87  1  0
 25 88  1  0
 29 89  1  0
 30 90  1  6
 31 91  1  0
 31 92  1  0
 32 93  1  0
 35 94  1  0
 37 95  1  0
 41 96  1  0
 45 97  1  0
 49 98  1  0
 52 99  1  0
 52100  1  0
 52101  1  0
 53102  1  0
 55103  1  0
 59104  1  6
 60105  1  0
 62106  1  6
 63107  1  0
 63108  1  0
 63109  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.657   2.584   0.556  0.00  0.00           C+0
HETATM    2  N   UNK     0      -5.117   2.329  -0.766  0.00  0.00           N+0
HETATM    3  C   UNK     0      -4.365   1.442  -1.585  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.346  -0.019  -1.149  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.714  -0.097   0.193  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.976  -0.702   0.327  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.932   0.340   0.540  0.00  0.00           O+0
HETATM    8  C   UNK     0      -8.170  -0.224   0.243  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.086   0.903  -0.107  0.00  0.00           C+0
HETATM   10  O   UNK     0      -8.553   1.522  -1.249  0.00  0.00           O+0
HETATM   11  C   UNK     0      -8.567  -0.930   1.553  0.00  0.00           C+0
HETATM   12  O   UNK     0      -9.283   0.012   2.306  0.00  0.00           O+0
HETATM   13  C   UNK     0      -7.330  -1.290   2.339  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.962  -0.131   3.058  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.147  -1.659   1.424  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.420  -2.973   1.024  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.091  -0.750  -1.553  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.220  -1.174  -2.899  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.858  -0.049  -1.320  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.769  -0.647  -0.859  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.428  -0.065  -0.707  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.445  -1.014  -0.412  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.059  -2.166   0.344  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.993  -3.167   0.594  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.608  -4.023   1.767  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.315  -3.113   0.125  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.091  -4.358   0.153  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.199  -4.252  -0.560  0.00  0.00           O+0
HETATM   29  N   UNK     0       3.832  -5.507   0.747  0.00  0.00           N+0
HETATM   30  C   UNK     0       4.577  -6.796   0.725  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.782  -7.429   2.019  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.678  -7.647   2.812  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.043  -7.613  -0.344  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.690  -7.636  -1.493  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.889  -8.350  -0.261  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.677  -1.992  -0.580  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.970  -1.888  -1.071  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.801  -1.023  -0.814  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.240   0.330  -1.422  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.218   1.200  -1.510  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.277   2.540  -1.309  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.573   2.997  -1.004  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.683   2.135  -0.931  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.500   0.751  -1.146  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.569  -0.038  -1.058  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.949   2.653  -0.495  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.953   1.946  -0.440  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.075   4.079  -0.098  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.264   4.523   0.367  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.346   5.807   0.818  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.534   6.356   1.273  0.00  0.00           O+0
HETATM   52  C   UNK     0       9.743   5.639   1.117  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.238   6.702   0.822  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.061   6.114   0.275  0.00  0.00           C+0
HETATM   55  O   UNK     0       4.010   7.165   0.323  0.00  0.00           O+0
HETATM   56  C   UNK     0       4.955   4.918  -0.154  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.648   4.392  -0.625  0.00  0.00           C+0
HETATM   58  O   UNK     0       2.620   5.092  -0.699  0.00  0.00           O+0
HETATM   59  C   UNK     0       0.959   0.510  -2.093  0.00  0.00           C+0
HETATM   60  O   UNK     0       0.269   1.491  -2.642  0.00  0.00           O+0
HETATM   61  O   UNK     0      -2.280   1.143  -0.561  0.00  0.00           O+0
HETATM   62  C   UNK     0      -2.902   1.858  -1.630  0.00  0.00           C+0
HETATM   63  C   UNK     0      -2.674   3.332  -1.607  0.00  0.00           C+0
HETATM   64  H   UNK     0      -3.843   1.950   0.921  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.492   2.493   1.268  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.358   3.690   0.673  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.554   3.135  -1.212  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.762   1.503  -2.610  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.187  -0.517  -1.733  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.289  -1.108  -0.650  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.044  -0.953  -0.563  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.958   1.678   0.703  0.00  0.00           H+0
HETATM   73  H   UNK     0     -10.119   0.624  -0.299  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.914   0.919  -1.711  0.00  0.00           H+0
HETATM   75  H   UNK     0      -9.241  -1.752   1.329  0.00  0.00           H+0
HETATM   76  H   UNK     0     -10.058   0.395   1.811  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.597  -2.100   3.007  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.117   0.230   2.744  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.236  -1.647   2.075  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.940  -2.959   0.165  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.140  -1.726  -0.977  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.730  -2.029  -2.943  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.479   0.586  -2.203  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.411   0.926  -0.214  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.046  -2.165   0.704  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.481  -4.067   2.485  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.860  -3.330   2.378  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.033  -4.883   1.523  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.964  -5.714   1.369  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.645  -6.453   0.347  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.616  -6.954   2.580  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.180  -8.494   1.822  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.850  -7.109   3.650  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.934  -7.903  -0.176  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.768  -2.409  -1.127  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.441   3.169  -1.393  0.00  0.00           H+0
HETATM   97  H   UNK     0       6.517   0.082  -0.813  0.00  0.00           H+0
HETATM   98  H   UNK     0       8.083   3.840   0.376  0.00  0.00           H+0
HETATM   99  H   UNK     0      10.513   5.928   1.840  0.00  0.00           H+0
HETATM  100  H   UNK     0       9.643   4.589   0.936  0.00  0.00           H+0
HETATM  101  H   UNK     0      10.156   6.061   0.091  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.307   7.663   1.183  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.258   6.867  -0.353  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.186  -0.333  -2.708  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.228   1.430  -3.614  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.554   1.514  -2.623  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.225   3.723  -2.579  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.966   3.671  -0.846  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.666   3.857  -1.587  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2    1    3   67                                                  
CONECT    3    2    4   62   68                                             
CONECT    4    3    5   17   69                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   15   70                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   11   71                                             
CONECT    9    8   10   72   73                                             
CONECT   10    9   74                                                       
CONECT   11    8   12   13   75                                             
CONECT   12   11   76                                                       
CONECT   13   11   14   15   77                                             
CONECT   14   13   78                                                       
CONECT   15   13   16    6   79                                             
CONECT   16   15   80                                                       
CONECT   17    4   18   19   81                                             
CONECT   18   17   82                                                       
CONECT   19   17   20   61   83                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   59   84                                             
CONECT   22   21   23   38                                                  
CONECT   23   22   24   85                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   86   87   88                                             
CONECT   26   24   27   36                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   89                                                  
CONECT   30   29   31   33   90                                             
CONECT   31   30   32   91   92                                             
CONECT   32   31   93                                                       
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   94                                                       
CONECT   36   26   37   38                                                  
CONECT   37   36   95                                                       
CONECT   38   36   39   22                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   59                                                  
CONECT   41   40   42   96                                                  
CONECT   42   41   43   57                                                  
CONECT   43   42   44   46                                                  
CONECT   44   43   45   39                                                  
CONECT   45   44   97                                                       
CONECT   46   43   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   56                                                  
CONECT   49   48   50   98                                                  
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51   99  100  101                                             
CONECT   53   50   54  102                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54  103                                                       
CONECT   56   54   57   48                                                  
CONECT   57   56   58   42                                                  
CONECT   58   57                                                            
CONECT   59   40   60   21  104                                             
CONECT   60   59  105                                                       
CONECT   61   19   62                                                       
CONECT   62   61   63    3  106                                             
CONECT   63   62  107  108  109                                             
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    2                                                            
CONECT   68    3                                                            
CONECT   69    4                                                            
CONECT   70    6                                                            
CONECT   71    8                                                            
CONECT   72    9                                                            
CONECT   73    9                                                            
CONECT   74   10                                                            
CONECT   75   11                                                            
CONECT   76   12                                                            
CONECT   77   13                                                            
CONECT   78   14                                                            
CONECT   79   15                                                            
CONECT   80   16                                                            
CONECT   81   17                                                            
CONECT   82   18                                                            
CONECT   83   19                                                            
CONECT   84   21                                                            
CONECT   85   23                                                            
CONECT   86   25                                                            
CONECT   87   25                                                            
CONECT   88   25                                                            
CONECT   89   29                                                            
CONECT   90   30                                                            
CONECT   91   31                                                            
CONECT   92   31                                                            
CONECT   93   32                                                            
CONECT   94   35                                                            
CONECT   95   37                                                            
CONECT   96   41                                                            
CONECT   97   45                                                            
CONECT   98   49                                                            
CONECT   99   52                                                            
CONECT  100   52                                                            
CONECT  101   52                                                            
CONECT  102   53                                                            
CONECT  103   55                                                            
CONECT  104   59                                                            
CONECT  105   60                                                            
CONECT  106   62                                                            
CONECT  107   63                                                            
CONECT  108   63                                                            
CONECT  109   63                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  230    0
END

RDKit          3D

109115  0  0  0  0  0  0  0  0999 V2000
   -4.6566    2.5840    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1172    2.3287   -0.7664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652    1.4421   -1.5853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3464   -0.0192   -1.1486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7136   -0.0968    0.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9760   -0.7019    0.3271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9316    0.3395    0.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1703   -0.2237    0.2427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0862    0.9033   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5532    1.5221   -1.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5674   -0.9298    1.5527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2832    0.0118    2.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3305   -1.2900    2.3389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9620   -0.1306    3.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1471   -1.6585    1.4237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4202   -2.9726    1.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906   -0.7498   -1.5525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2199   -1.1735   -2.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -0.0489   -1.3203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7692   -0.6469   -0.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -0.0651   -0.7072 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4454   -1.0137   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -2.1660    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933   -3.1671    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083   -4.0230    1.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154   -3.1131    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910   -4.3579    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995   -4.2516   -0.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -5.5071    0.7470 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5769   -6.7961    0.7254 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7823   -7.4293    2.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778   -7.6474    2.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -7.6126   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6903   -7.6358   -1.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -8.3502   -0.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774   -1.9921   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696   -1.8882   -1.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014   -1.0228   -0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404    0.3299   -1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182    1.2001   -1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    2.5397   -1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    2.9967   -1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829    2.1348   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5001    0.7508   -1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5687   -0.0381   -1.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9495    2.6530   -0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9526    1.9455   -0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754    4.0791   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    4.5233    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456    5.8071    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5337    6.3555    1.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7429    5.6392    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383    6.7021    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0615    6.1137    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100    7.1650    0.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9551    4.9176   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    4.3920   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    5.0916   -0.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590    0.5099   -2.0930 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2692    1.4909   -2.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800    1.1429   -0.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016    1.8579   -1.6301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6736    3.3319   -1.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426    1.9504    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4921    2.4925    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578    3.6902    0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5537    3.1349   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7616    1.5030   -2.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868   -0.5167   -1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2886   -1.1082   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0438   -0.9531   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9584    1.6778    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1187    0.6242   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9138    0.9193   -1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2412   -1.7517    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0576    0.3952    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5968   -2.1003    3.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1165    0.2296    2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356   -1.6467    2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9396   -2.9595    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -1.7256   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7296   -2.0290   -2.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    0.5864   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106    0.9255   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459   -2.1648    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807   -4.0669    2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598   -3.3303    2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331   -4.8826    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637   -5.7138    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6452   -6.4532    0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6163   -6.9536    2.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795   -8.4943    1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   -7.1089    3.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -7.9027   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7678   -2.4094   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    3.1687   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5168    0.0815   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0834    3.8401    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5132    5.9275    1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6435    4.5887    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1563    6.0615    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3068    7.6632    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578    6.8669   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -0.3327   -2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284    1.4298   -3.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    1.5136   -2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250    3.7231   -2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658    3.6713   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    3.8571   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  2  0
 33 35  1  0
 26 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 43 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 50 53  2  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
 56 57  1  0
 57 58  2  0
 40 59  1  0
 59 60  1  0
 19 61  1  0
 61 62  1  0
 62 63  1  0
 62  3  1  0
 15  6  1  0
 59 21  1  0
 38 22  1  0
 44 39  1  0
 56 48  1  0
 57 42  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  2 67  1  0
  3 68  1  6
  4 69  1  6
  6 70  1  6
  8 71  1  6
  9 72  1  0
  9 73  1  0
 10 74  1  0
 11 75  1  6
 12 76  1  0
 13 77  1  1
 14 78  1  0
 15 79  1  1
 16 80  1  0
 17 81  1  1
 18 82  1  0
 19 83  1  6
 21 84  1  1
 23 85  1  0
 25 86  1  0
 25 87  1  0
 25 88  1  0
 29 89  1  0
 30 90  1  6
 31 91  1  0
 31 92  1  0
 32 93  1  0
 35 94  1  0
 37 95  1  0
 41 96  1  0
 45 97  1  0
 49 98  1  0
 52 99  1  0
 52100  1  0
 52101  1  0
 53102  1  0
 55103  1  0
 59104  1  6
 60105  1  0
 62106  1  6
 63107  1  0
 63108  1  0
 63109  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-3-Hydroxy-2-({hydroxy[(10S,11S)-2,5,11,17-tetrahydroxy-10-{[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0,.0,.0,]docosa-1(14),2,4(9),5,7,12,16(21),17,19-nonaen-6-yl]methylidene}amino)propanoate	Generator
N-((5-O-(4,6-Dideoxy-4-methylamino-3-O-(beta-D-glucopyranosyl)-beta-D-galactopyranosyl)-5,6,8,13-tetrahydro-1,5,6,9,14-pentahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo(a)naphthacene-2-yl)carbonyl)-D-serine	MeSH

Chemical Formula

C₄₁H₄₆N₂O₂₀

Average Mass

886.8130 Da

Monoisotopic Mass

886.26439 Da

IUPAC Name

(2S)-3-hydroxy-2-{[(10S,11S)-2,5,11,17-tetrahydroxy-10-{[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1,3(12),4,6,8,13,16,18,20-nonaen-6-yl]formamido}propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CN[C@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](O)C3=C(C(O)=C4C(=O)C5=CC(OC)=CC(O)=C5C(=O)C4=C3)C3=C(O)C(C(=O)N[C@@H](CO)C(O)=O)=C(C)C=C23)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C41H46N2O20/c1-11-5-17-24(31(51)21(11)38(56)43-18(9-44)39(57)58)23-15(8-16-25(32(23)52)28(48)14-6-13(59-4)7-19(46)22(14)27(16)47)29(49)36(17)62-41-35(55)37(26(42-3)12(2)60-41)63-40-34(54)33(53)30(50)20(10-45)61-40/h5-8,12,18,20,26,29-30,33-37,40-42,44-46,49-55H,9-10H2,1-4H3,(H,43,56)(H,57,58)/t12-,18+,20-,26+,29+,30+,33+,34-,35-,36+,37+,40+,41+/m1/s1

InChI Key

OCMFGTQYTXVJRJ-SUZGDMLVSA-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
Actinomadura	NPAtlas	8478257
Actinomadura verrucosospora	LOTUS Database	35616633
Actinomadura verrucosospora subsp. neohibisca subsp. nov.	Bacteria	KNApSAcK

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	0.11	ALOGPS
logP	-2.2	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.65	ChemAxon
pKa (Strongest Basic)	9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	361.02 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	210.55 m³·mol⁻¹	ChemAxon
Polarizability	89.16 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

NPA020614

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442900

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588899

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Saitoh K, Sawada Y, Tomita K, Tsuno T, Hatori M, Oki T: Pradimicins L and FL: new pradimicin congeners from Actinomadura verrucosospora subsp. neohibisca. J Antibiot (Tokyo). 1993 Mar;46(3):387-97. doi: 10.7164/antibiotics.46.387. [PubMed:8478257 ]

Showing NP-Card for Pradimicin FL (NP0022957)

MOL for NP0022957 (Pradimicin FL)

3D MOL for NP0022957 (Pradimicin FL)

3D SDF for NP0022957 (Pradimicin FL)

3D-SDF for NP0022957 (Pradimicin FL)

PDB for NP0022957 (Pradimicin FL)

3D PDB for NP0022957 (Pradimicin FL)

SMILES for NP0022957 (Pradimicin FL)

INCHI for NP0022957 (Pradimicin FL)

Structure for NP0022957 (Pradimicin FL)

3D Structure for NP0022957 (Pradimicin FL)