NP-MRD: Showing NP-Card for Thailanstatin C (NP0011623)

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Record Information

Version

1.0

Created at

2021-01-05 21:15:13 UTC

Updated at

2021-07-15 17:09:28 UTC

NP-MRD ID

NP0011623

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thailanstatin C

Provided By

NPAtlas

Description

2-[(2S,4S,5R,6R)-4-(chloromethyl)-4,5-dihydroxy-6-[(1E,3E)-5-[(2S,3S,5R,6R)-5-{[(2Z,4S)-1-hydroxy-4-[(2-methylpropanoyl)oxy]pent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl]oxan-2-yl]acetic acid belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. Thailanstatin C is found in Burkholderia thailandensis MSMB43. It was first documented in 2013 (PMID: 23517093). Based on a literature review very few articles have been published on 2-[(2S,4S,5R,6R)-4-(chloromethyl)-4,5-dihydroxy-6-[(1E,3E)-5-[(2S,3S,5R,6R)-5-{[(2Z,4S)-1-hydroxy-4-[(2-methylpropanoyl)oxy]pent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl]oxan-2-yl]acetic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121553D          

 87 88  0  0  0  0            999 V2000
   -2.6047   -0.8327    2.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0041   -1.5028    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1998   -0.8083    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0890   -0.9474   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3730   -0.2753   -0.4983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7841    0.2628   -1.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8488    1.1252   -1.4218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2300    2.5176   -1.3737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2042    3.5788   -1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4084    3.4500   -0.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6656    4.8816   -1.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5538    0.8979   -0.1255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6244   -0.5335    0.3032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6293   -0.5565    1.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9530   -1.1881   -0.0825 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2560   -0.2763    0.7388 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.4434   -1.3378   -0.1456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8936   -2.1822    0.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647   -2.0999    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710   -2.4372    1.2054 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4928   -1.7044    0.9903 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9008   -1.6328   -0.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522   -0.8617   -0.4315 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8688   -1.4096   -1.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164   -0.7062    0.7956 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2707   -0.4022    0.4624 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1449   -0.0563    1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5213   -0.0672    2.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4761    0.3231    1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3996    0.5971    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1855    0.5739   -0.6613 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7447   -0.6725   -1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953    1.6618   -1.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5433    2.8233   -1.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664    2.8814   -1.8924 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5820    3.8766   -2.0008 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4415    3.4421   -3.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4892    3.9497   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640   -1.9790    1.6356 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5744   -2.6933    1.6556 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5919   -3.9371    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542   -1.6277    2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -0.6528    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716    0.0642    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6180   -0.1234    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7322   -1.5831   -1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4761    0.5038    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5993    1.0834   -2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6937    2.7606   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4515    2.5699   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2849    5.6878   -1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1727    1.5078    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6195    1.2310   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6524   -1.5390    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9620   -2.2292    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0352   -1.0327   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6426   -1.9405   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3650   -1.7213    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9656   -2.6841   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132   -3.5682    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783   -2.5311    2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -0.7749    1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    0.1943   -0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -1.8998   -2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931   -2.1418   -1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195   -0.5491   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989    0.0871    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195   -0.5796   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    0.3814    2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4273    0.8664    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1870    0.8620   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0979   -1.0933   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8563   -1.5204   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7729   -0.4995   -1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0682    4.8265   -2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3695    2.9862   -2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9247    2.7302   -3.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7285    4.3604   -3.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8864    2.9135   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8276    4.2885    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3060    4.6377   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358   -1.6564    2.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756   -2.6386    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993   -2.8815    2.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -3.7870   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821   -4.2005    0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -4.8299    1.2860 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
  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  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 19  2  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  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 25 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 17  5  1  0  0  0  0
 40 21  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  1  0  0  0
  7 48  1  6  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 17 57  1  6  0  0  0
 18 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  1  0  0  0
 23 63  1  6  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  1  0  0  0
 26 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  1  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 36 75  1  6  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
 40 84  1  1  0  0  0
 41 85  1  0  0  0  0
 41 86  1  0  0  0  0
 41 87  1  0  0  0  0
M  END

     RDKit          3D

 87 88  0  0  0  0  0  0  0  0999 V2000
   -2.6047   -0.8327    2.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0041   -1.5028    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1998   -0.8083    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0890   -0.9474   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3730   -0.2753   -0.4983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7841    0.2628   -1.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8488    1.1252   -1.4218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2300    2.5176   -1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2042    3.5788   -1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4084    3.4500   -0.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6656    4.8816   -1.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5538    0.8979   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6244   -0.5335    0.3032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6293   -0.5565    1.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9530   -1.1881   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2560   -0.2763    0.7388 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.4434   -1.3378   -0.1456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8936   -2.1822    0.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647   -2.0999    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710   -2.4372    1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -1.7044    0.9903 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9008   -1.6328   -0.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522   -0.8617   -0.4315 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8688   -1.4096   -1.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164   -0.7062    0.7956 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2707   -0.4022    0.4624 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1449   -0.0563    1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5213   -0.0672    2.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4761    0.3231    1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3996    0.5971    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1855    0.5739   -0.6613 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7447   -0.6725   -1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953    1.6618   -1.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5433    2.8233   -1.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664    2.8814   -1.8924 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5820    3.8766   -2.0008 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4415    3.4421   -3.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4892    3.9497   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640   -1.9790    1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -2.6933    1.6556 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5919   -3.9371    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542   -1.6277    2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -0.6528    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716    0.0642    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6180   -0.1234    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7322   -1.5831   -1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4761    0.5038    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5993    1.0834   -2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6937    2.7606   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4515    2.5699   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2849    5.6878   -1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1727    1.5078    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6195    1.2310   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6524   -1.5390    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9620   -2.2292    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0352   -1.0327   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6426   -1.9405   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3650   -1.7213    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9656   -2.6841   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132   -3.5682    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783   -2.5311    2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -0.7749    1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    0.1943   -0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -1.8998   -2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931   -2.1418   -1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195   -0.5491   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989    0.0871    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195   -0.5796   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    0.3814    2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4273    0.8664    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1870    0.8620   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0979   -1.0933   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8563   -1.5204   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7729   -0.4995   -1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0682    4.8265   -2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3695    2.9862   -2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9247    2.7302   -3.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7285    4.3604   -3.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8864    2.9135   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8276    4.2885    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3060    4.6377   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358   -1.6564    2.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756   -2.6386    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993   -2.8815    2.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -3.7870   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821   -4.2005    0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -4.8299    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
  2 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 25 39  1  0
 39 40  1  0
 40 41  1  0
 17  5  1  0
 40 21  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  4 46  1  0
  5 47  1  1
  7 48  1  6
  8 49  1  0
  8 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 17 57  1  6
 18 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  1
 23 63  1  6
 24 64  1  0
 24 65  1  0
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 25 67  1  1
 26 68  1  0
 29 69  1  0
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 32 74  1  0
 36 75  1  6
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 38 79  1  0
 38 80  1  0
 38 81  1  0
 39 82  1  0
 39 83  1  0
 40 84  1  1
 41 85  1  0
 41 86  1  0
 41 87  1  0
M  END


  Mrv1652307012121553D          

 87 88  0  0  0  0            999 V2000
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   -3.0041   -1.5028    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1998   -0.8083    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0890   -0.9474   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3730   -0.2753   -0.4983 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.8488    1.1252   -1.4218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2300    2.5176   -1.3737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2042    3.5788   -1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4084    3.4500   -0.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6656    4.8816   -1.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6244   -0.5335    0.3032 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -11.2560   -0.2763    0.7388 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.9008   -1.6328   -0.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8164   -0.7062    0.7956 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2707   -0.4022    0.4624 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1449   -0.0563    1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5213   -0.0672    2.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4761    0.3231    1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3996    0.5971    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1855    0.5739   -0.6613 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7447   -0.6725   -1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5433    2.8233   -1.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664    2.8814   -1.8924 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4415    3.4421   -3.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4892    3.9497   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640   -1.9790    1.6356 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5744   -2.6933    1.6556 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5919   -3.9371    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542   -1.6277    2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -0.6528    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716    0.0642    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6180   -0.1234    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7322   -1.5831   -1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5931   -2.1418   -1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195   -0.5491   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5195   -0.5796   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    0.3814    2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4273    0.8664    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1870    0.8620   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0979   -1.0933   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0682    4.8265   -2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8276    4.2885    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6756   -2.6386    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993   -2.8815    2.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6821   -4.2005    0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -4.8299    1.2860 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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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  9 11  1  0  0  0  0
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 13 15  1  0  0  0  0
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 17 18  1  0  0  0  0
  2 19  2  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
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 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 25 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 17  5  1  0  0  0  0
 40 21  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  1  0  0  0
  7 48  1  6  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 17 57  1  6  0  0  0
 18 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  1  0  0  0
 23 63  1  6  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  1  0  0  0
 26 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  1  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 36 75  1  6  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
 40 84  1  1  0  0  0
 41 85  1  0  0  0  0
 41 86  1  0  0  0  0
 41 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011623

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@]1([H])O[C@]([H])(C(\[H])=C(/[H])\C(=C(\[H])C([H])([H])[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)C(\[H])=C(\[H])[C@@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(O[H])[C@](O[H])(C([H])([H])Cl)C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46ClNO9/c1-17(2)29(37)39-20(5)9-12-26(33)32-23-13-19(4)24(40-21(23)6)10-7-18(3)8-11-25-28(36)30(38,16-31)15-22(41-25)14-27(34)35/h7-9,11-12,17,19-25,28,36,38H,10,13-16H2,1-6H3,(H,32,33)(H,34,35)/b11-8+,12-9-,18-7+/t19-,20-,21+,22+,23+,24-,25+,28+,30+/m0/s1

> <INCHI_KEY>
IUEAQIHFZAHMMU-WEDQMBCXSA-N

> <FORMULA>
C30H46ClNO9

> <MOLECULAR_WEIGHT>
600.15

> <EXACT_MASS>
599.2861098

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
66.3901499324612

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[(1E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[(2Z,4S)-4-[(2-methylpropanoyl)oxy]pent-2-enamido]oxan-2-yl]-3-methylpenta-1,3-dien-1-yl]-4,5-dihydroxyoxan-2-yl]acetic acid

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.006703061333333

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.641070243090212

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.349923880521099

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1406064525542169

> <JCHEM_POLAR_SURFACE_AREA>
151.62

> <JCHEM_REFRACTIVITY>
155.94190000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,4S,5R,6R)-4-(chloromethyl)-6-[(1E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[(2Z,4S)-4-[(2-methylpropanoyl)oxy]pent-2-enamido]oxan-2-yl]-3-methylpenta-1,3-dien-1-yl]-4,5-dihydroxyoxan-2-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.605  -0.833   2.277  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.004  -1.503   0.568  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.200  -0.808   0.617  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.089  -0.947  -0.454  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.373  -0.275  -0.498  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.784   0.263  -1.680  0.00  0.00           O+0
HETATM    7  C   UNK     0      -7.849   1.125  -1.422  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.230   2.518  -1.374  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.204   3.579  -1.121  0.00  0.00           C+0
HETATM   10  O   UNK     0      -9.408   3.450  -0.936  0.00  0.00           O+0
HETATM   11  O   UNK     0      -7.666   4.882  -1.089  0.00  0.00           O+0
HETATM   12  C   UNK     0      -8.554   0.898  -0.126  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.624  -0.534   0.303  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.629  -0.557   1.720  0.00  0.00           O+0
HETATM   15  C   UNK     0      -9.953  -1.188  -0.083  0.00  0.00           C+0
HETATM   16 Cl   UNK     0     -11.256  -0.276   0.739  0.00  0.00          Cl+0
HETATM   17  C   UNK     0      -7.443  -1.338  -0.146  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.894  -2.182   0.772  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.965  -2.100   0.536  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.771  -2.437   1.205  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.493  -1.704   0.990  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.901  -1.633  -0.293  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.052  -0.862  -0.432  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.869  -1.410  -1.624  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.816  -0.706   0.796  0.00  0.00           C+0
HETATM   26  N   UNK     0       4.271  -0.402   0.462  0.00  0.00           N+0
HETATM   27  C   UNK     0       5.145  -0.056   1.460  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.521  -0.067   2.697  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.476   0.323   1.658  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.400   0.597   0.807  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.186   0.574  -0.661  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.745  -0.673  -1.266  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.095   1.662  -1.076  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.543   2.823  -1.688  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.366   2.881  -1.892  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.582   3.877  -2.001  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.441   3.442  -3.133  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.489   3.950  -0.746  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.864  -1.979   1.636  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.574  -2.693   1.656  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.592  -3.937   0.814  0.00  0.00           C+0
HETATM   42  H   UNK     0      -3.054  -1.628   2.754  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.590  -0.653   2.046  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.172   0.064   2.149  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.618  -0.123   1.327  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.732  -1.583  -1.236  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.476   0.504   0.324  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.599   1.083  -2.267  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.694   2.761  -2.320  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.452   2.570  -0.563  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.285   5.688  -1.240  0.00  0.00           H+0
HETATM   52  H   UNK     0      -8.173   1.508   0.735  0.00  0.00           H+0
HETATM   53  H   UNK     0      -9.620   1.231  -0.241  0.00  0.00           H+0
HETATM   54  H   UNK     0      -8.652  -1.539   1.952  0.00  0.00           H+0
HETATM   55  H   UNK     0      -9.962  -2.229   0.237  0.00  0.00           H+0
HETATM   56  H   UNK     0     -10.035  -1.033  -1.190  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.643  -1.940  -1.076  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.365  -1.721   1.508  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.966  -2.684  -0.572  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.513  -3.568   1.016  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.978  -2.531   2.336  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.663  -0.775   1.522  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.705   0.194  -0.749  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.136  -1.900  -2.250  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.593  -2.142  -1.245  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.320  -0.549  -2.118  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.499   0.087   1.475  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.519  -0.580  -0.532  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.813   0.381   2.771  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.427   0.866   1.198  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.187   0.862  -0.957  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.098  -1.093  -2.064  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.856  -1.520  -0.523  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.773  -0.500  -1.726  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.068   4.827  -2.152  0.00  0.00           H+0
HETATM   76  H   UNK     0      10.370   2.986  -2.775  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.925   2.730  -3.823  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.729   4.360  -3.728  0.00  0.00           H+0
HETATM   79  H   UNK     0       9.886   2.914  -0.611  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.828   4.289   0.071  0.00  0.00           H+0
HETATM   81  H   UNK     0      10.306   4.638  -0.984  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.136  -1.656   2.690  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.676  -2.639   1.312  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.199  -2.882   2.632  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.114  -3.787  -0.181  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.682  -4.200   0.675  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.150  -4.830   1.286  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3   19                                                  
CONECT    3    2    4   45                                                  
CONECT    4    3    5   46                                                  
CONECT    5    4    6   17   47                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   12   48                                             
CONECT    8    7    9   49   50                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   51                                                       
CONECT   12    7   13   52   53                                             
CONECT   13   12   14   15   17                                             
CONECT   14   13   54                                                       
CONECT   15   13   16   55   56                                             
CONECT   16   15                                                            
CONECT   17   13   18    5   57                                             
CONECT   18   17   58                                                       
CONECT   19    2   20   59                                                  
CONECT   20   19   21   60   61                                             
CONECT   21   20   22   40   62                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25   63                                             
CONECT   24   23   64   65   66                                             
CONECT   25   23   26   39   67                                             
CONECT   26   25   27   68                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   69                                                  
CONECT   30   29   31   70                                                  
CONECT   31   30   32   33   71                                             
CONECT   32   31   72   73   74                                             
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38   75                                             
CONECT   37   36   76   77   78                                             
CONECT   38   36   79   80   81                                             
CONECT   39   25   40   82   83                                             
CONECT   40   39   41   21   84                                             
CONECT   41   40   85   86   87                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
CONECT   77   37                                                            
CONECT   78   37                                                            
CONECT   79   38                                                            
CONECT   80   38                                                            
CONECT   81   38                                                            
CONECT   82   39                                                            
CONECT   83   39                                                            
CONECT   84   40                                                            
CONECT   85   41                                                            
CONECT   86   41                                                            
CONECT   87   41                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  176    0
END

RDKit          3D

87 88  0  0  0  0  0  0  0  0999 V2000
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 41 87  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-[(2S,4S,5R,6R)-4-(Chloromethyl)-4,5-dihydroxy-6-[(1E,3E)-5-[(2S,3S,5R,6R)-5-{[(2Z,4S)-1-hydroxy-4-[(2-methylpropanoyl)oxy]pent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl]oxan-2-yl]acetate	Generator

Chemical Formula

C₃₀H₄₆ClNO₉

Average Mass

600.1500 Da

Monoisotopic Mass

599.28611 Da

IUPAC Name

2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[(1E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[(2Z,4S)-4-[(2-methylpropanoyl)oxy]pent-2-enamido]oxan-2-yl]-3-methylpenta-1,3-dien-1-yl]-4,5-dihydroxyoxan-2-yl]acetic acid

Traditional Name

[(2S,4S,5R,6R)-4-(chloromethyl)-6-[(1E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[(2Z,4S)-4-[(2-methylpropanoyl)oxy]pent-2-enamido]oxan-2-yl]-3-methylpenta-1,3-dien-1-yl]-4,5-dihydroxyoxan-2-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)O[C@@H](C)\C=C/C(=O)N[C@@H]1C[C@H](C)[C@H](C\C=C(/C)\C=C\[C@H]2O[C@H](CC(O)=O)C[C@@](O)(CCl)[C@@H]2O)O[C@@H]1C

InChI Identifier

InChI=1S/C30H46ClNO9/c1-17(2)29(37)39-20(5)9-12-26(33)32-23-13-19(4)24(40-21(23)6)10-7-18(3)8-11-25-28(36)30(38,16-31)15-22(41-25)14-27(34)35/h7-9,11-12,17,19-25,28,36,38H,10,13-16H2,1-6H3,(H,32,33)(H,34,35)/b11-8+,12-9-,18-7+/t19-,20-,21+,22+,23+,24-,25+,28+,30+/m0/s1

InChI Key

IUEAQIHFZAHMMU-WEDQMBCXSA-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
Burkholderia thailandensis MSMB43	NPAtlas	23517093

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Dicarboxylic acid or derivatives
Monosaccharide
N-acyl-amine
Oxane
Tertiary alcohol
1,2-diol
Carboxamide group
Carboxylic acid ester
Chlorohydrin
Halohydrin
Secondary alcohol
Secondary carboxylic acid amide
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Organonitrogen compound
Carbonyl group
Alcohol
Organic nitrogen compound
Alkyl chloride
Organochloride
Organic oxide
Organohalogen compound
Alkyl halide
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.18	ALOGPS
logP	3.01	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	-0.14	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.62 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	155.94 m³·mol⁻¹	ChemAxon
Polarizability	66.39 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA018620

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29418221

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71665770

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu X, Biswas S, Berg MG, Antapli CM, Xie F, Wang Q, Tang MC, Tang GL, Zhang L, Dreyfuss G, Cheng YQ: Genomics-guided discovery of thailanstatins A, B, and C As pre-mRNA splicing inhibitors and antiproliferative agents from Burkholderia thailandensis MSMB43. J Nat Prod. 2013 Apr 26;76(4):685-93. doi: 10.1021/np300913h. Epub 2013 Mar 21. [PubMed:23517093 ]

Showing NP-Card for Thailanstatin C (NP0011623)

MOL for NP0011623 (Thailanstatin C)

3D MOL for NP0011623 (Thailanstatin C)

3D SDF for NP0011623 (Thailanstatin C)

3D-SDF for NP0011623 (Thailanstatin C)

PDB for NP0011623 (Thailanstatin C)

3D PDB for NP0011623 (Thailanstatin C)

SMILES for NP0011623 (Thailanstatin C)

INCHI for NP0011623 (Thailanstatin C)

Structure for NP0011623 (Thailanstatin C)

3D Structure for NP0011623 (Thailanstatin C)