NP-MRD: Showing NP-Card for Thailanstatin B (NP0011622)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-01-05 21:15:11 UTC

Updated at

2021-07-15 17:09:27 UTC

NP-MRD ID

NP0011622

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thailanstatin B

Provided By

NPAtlas

Description

Thailanstatin B 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 B is found in Burkholderia sp. FERM BP-3421. It was first documented in 2012 (PMID: 34383397). Based on a literature review very few articles have been published on Thailanstatin B (PMID: 23517093) (PMID: 34383398) (PMID: 34383396) (PMID: 29696980).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121553D          

 81 82  0  0  0  0            999 V2000
   11.5413    1.3185   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3516    0.5020   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5742    0.6223   -1.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0143   -0.3887    0.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8082   -1.1583    0.4041 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9686   -2.5724    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8511   -0.4656    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680   -0.4118    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495   -1.0276   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8101   -1.7877   -0.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842   -0.7063   -0.5564 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.5223   -0.4072   -0.9997 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3833    1.1267   -0.7541 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4715    1.3508    0.4254 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7911    0.5452    1.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    0.7528   -0.1544 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0281    1.3521    0.6437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3511    1.1316    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0143    0.7273   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039    0.4752   -1.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371    0.7445   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779    0.7543   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9885    0.7728   -0.3545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4203   -0.5537   -0.6721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6993   -0.8029   -0.2740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2240   -1.8969   -1.2091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5941   -2.2454   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6184   -2.0784   -1.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7519   -2.9170    0.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5565    0.4240   -0.4246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1086    1.4194    0.6417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3336    2.6841    0.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9554    1.1783    1.8550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5362    2.3319    3.1560 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6215    1.2335    0.9054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1027    2.4546    1.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977   -0.5809    0.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3533   -1.1777   -0.5715 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8422   -2.4106    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0656    1.3114    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132    2.3817   -0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2633    0.9586   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705   -0.9707   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9517   -3.3243   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1613   -2.8974    1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9436   -2.7103    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2621   -0.0353    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9108    0.0800    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460   -1.9050   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   -0.5049   -2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    1.4923   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673    1.5655   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186    2.3845    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9046    1.1682    2.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290   -0.1397    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074   -0.0708    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    1.0988   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    2.4917    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661    1.0515    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743    1.2798    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411    0.1618   -2.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5509   -0.3900   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807    1.4003   -2.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000    0.1165   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774    1.5240    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4269    1.3806   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7450   -1.1386    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4949   -2.7593   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0959   -1.4813   -2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9915   -2.8550    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4261    0.8262   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6262    0.1266   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8490    2.8354   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0175    1.2710    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8082    0.1281    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4774    0.5186    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9658    3.0773    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119   -1.6574   -1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731   -2.5481    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840   -3.3265   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -2.2281    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  3  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 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
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 16 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 12  1  0  0  0  0
 35 23  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  5 43  1  6  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 50  1  6  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 53  1  1  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 57  1  6  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 66  1  6  0  0  0
 25 67  1  1  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 32 73  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 35 76  1  1  0  0  0
 36 77  1  0  0  0  0
 38 78  1  6  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
M  END

     RDKit          3D

 81 82  0  0  0  0  0  0  0  0999 V2000
   11.5413    1.3185   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3516    0.5020   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5742    0.6223   -1.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0143   -0.3887    0.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8082   -1.1583    0.4041 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9686   -2.5724    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8511   -0.4656    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680   -0.4118    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495   -1.0276   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8101   -1.7877   -0.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842   -0.7063   -0.5564 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223   -0.4072   -0.9997 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3833    1.1267   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    1.3508    0.4254 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7911    0.5452    1.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    0.7528   -0.1544 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0281    1.3521    0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511    1.1316    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0143    0.7273   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039    0.4752   -1.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371    0.7445   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779    0.7543   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9885    0.7728   -0.3545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4203   -0.5537   -0.6721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6993   -0.8029   -0.2740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2240   -1.8969   -1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5941   -2.2454   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6184   -2.0784   -1.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7519   -2.9170    0.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5565    0.4240   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1086    1.4194    0.6417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3336    2.6841    0.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9554    1.1783    1.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5362    2.3319    3.1560 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6215    1.2335    0.9054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1027    2.4546    1.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977   -0.5809    0.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3533   -1.1777   -0.5715 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8422   -2.4106    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0656    1.3114    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132    2.3817   -0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2633    0.9586   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705   -0.9707   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9517   -3.3243   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1613   -2.8974    1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9436   -2.7103    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2621   -0.0353    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9108    0.0800    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460   -1.9050   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   -0.5049   -2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    1.4923   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673    1.5655   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186    2.3845    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9046    1.1682    2.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290   -0.1397    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074   -0.0708    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    1.0988   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    2.4917    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661    1.0515    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743    1.2798    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411    0.1618   -2.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5509   -0.3900   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807    1.4003   -2.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000    0.1165   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774    1.5240    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4269    1.3806   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7450   -1.1386    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4949   -2.7593   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0959   -1.4813   -2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9915   -2.8550    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4261    0.8262   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6262    0.1266   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8490    2.8354   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0175    1.2710    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8082    0.1281    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4774    0.5186    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9658    3.0773    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119   -1.6574   -1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731   -2.5481    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840   -3.3265   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -2.2281    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  1  0
 31 35  1  0
 35 36  1  0
 16 37  1  0
 37 38  1  0
 38 39  1  0
 38 12  1  0
 35 23  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  6
  6 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
 11 49  1  0
 12 50  1  6
 13 51  1  0
 13 52  1  0
 14 53  1  1
 15 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  6
 17 58  1  0
 17 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  6
 25 67  1  1
 26 68  1  0
 26 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 32 73  1  0
 33 74  1  0
 33 75  1  0
 35 76  1  1
 36 77  1  0
 38 78  1  6
 39 79  1  0
 39 80  1  0
 39 81  1  0
M  END


  Mrv1652307012121553D          

 81 82  0  0  0  0            999 V2000
   11.5413    1.3185   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3516    0.5020   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5742    0.6223   -1.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0143   -0.3887    0.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8082   -1.1583    0.4041 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9686   -2.5724    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8511   -0.4656    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680   -0.4118    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495   -1.0276   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8101   -1.7877   -0.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842   -0.7063   -0.5564 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.5223   -0.4072   -0.9997 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3833    1.1267   -0.7541 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4715    1.3508    0.4254 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7911    0.5452    1.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    0.7528   -0.1544 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0281    1.3521    0.6437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3511    1.1316    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0143    0.7273   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039    0.4752   -1.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371    0.7445   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779    0.7543   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9885    0.7728   -0.3545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4203   -0.5537   -0.6721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6993   -0.8029   -0.2740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2240   -1.8969   -1.2091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5941   -2.2454   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6184   -2.0784   -1.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7519   -2.9170    0.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5565    0.4240   -0.4246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1086    1.4194    0.6417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3336    2.6841    0.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9554    1.1783    1.8550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5362    2.3319    3.1560 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6215    1.2335    0.9054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1027    2.4546    1.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977   -0.5809    0.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3533   -1.1777   -0.5715 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8422   -2.4106    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0656    1.3114    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132    2.3817   -0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2633    0.9586   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705   -0.9707   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9517   -3.3243   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1613   -2.8974    1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9436   -2.7103    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2621   -0.0353    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9108    0.0800    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460   -1.9050   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   -0.5049   -2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    1.4923   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673    1.5655   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186    2.3845    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9046    1.1682    2.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290   -0.1397    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074   -0.0708    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    1.0988   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    2.4917    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661    1.0515    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743    1.2798    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411    0.1618   -2.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5509   -0.3900   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807    1.4003   -2.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000    0.1165   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774    1.5240    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4269    1.3806   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7450   -1.1386    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4949   -2.7593   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0959   -1.4813   -2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9915   -2.8550    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4261    0.8262   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6262    0.1266   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8490    2.8354   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0175    1.2710    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8082    0.1281    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4774    0.5186    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9658    3.0773    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119   -1.6574   -1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731   -2.5481    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840   -3.3265   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -2.2281    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  3  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 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
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 16 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 12  1  0  0  0  0
 35 23  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  5 43  1  6  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 50  1  6  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 53  1  1  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 57  1  6  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 66  1  6  0  0  0
 25 67  1  1  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 32 73  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 35 76  1  1  0  0  0
 36 77  1  0  0  0  0
 38 78  1  6  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011622

> <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])([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/C28H42ClNO9/c1-16(7-10-24-27(35)28(36,15-29)14-21(39-24)13-26(33)34)6-9-23-17(2)12-22(19(4)38-23)30-25(32)11-8-18(3)37-20(5)31/h6-8,10-11,17-19,21-24,27,35-36H,9,12-15H2,1-5H3,(H,30,32)(H,33,34)/b10-7?,11-8-,16-6+/t17-,18-,19+,21+,22+,23-,24+,27+,28+/m0/s1

> <INCHI_KEY>
GAXKYFBEYVVCBB-FUDLAKRJSA-N

> <FORMULA>
C28H42ClNO9

> <MOLECULAR_WEIGHT>
572.09

> <EXACT_MASS>
571.2548096

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
62.73840400682832

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
1.7631809359999986

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.641017394327406

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.349923880531239

> <JCHEM_PKA_STRONGEST_BASIC>
-0.14060613050697224

> <JCHEM_POLAR_SURFACE_AREA>
151.62

> <JCHEM_REFRACTIVITY>
146.74049999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 82  0  0  0  0  0  0  0  0999 V2000
   11.5413    1.3185   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3516    0.5020   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5742    0.6223   -1.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0143   -0.3887    0.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8082   -1.1583    0.4041 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9686   -2.5724    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8511   -0.4656    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680   -0.4118    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495   -1.0276   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8101   -1.7877   -0.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842   -0.7063   -0.5564 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223   -0.4072   -0.9997 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3833    1.1267   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    1.3508    0.4254 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7911    0.5452    1.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    0.7528   -0.1544 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0281    1.3521    0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511    1.1316    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0143    0.7273   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039    0.4752   -1.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371    0.7445   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779    0.7543   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9885    0.7728   -0.3545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4203   -0.5537   -0.6721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6993   -0.8029   -0.2740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2240   -1.8969   -1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5941   -2.2454   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6184   -2.0784   -1.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7519   -2.9170    0.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5565    0.4240   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1086    1.4194    0.6417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3336    2.6841    0.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9554    1.1783    1.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5362    2.3319    3.1560 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6215    1.2335    0.9054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1027    2.4546    1.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977   -0.5809    0.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3533   -1.1777   -0.5715 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8422   -2.4106    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0656    1.3114    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132    2.3817   -0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2633    0.9586   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705   -0.9707   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9517   -3.3243   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1613   -2.8974    1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9436   -2.7103    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2621   -0.0353    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9108    0.0800    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460   -1.9050   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   -0.5049   -2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    1.4923   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673    1.5655   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186    2.3845    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9046    1.1682    2.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290   -0.1397    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074   -0.0708    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    1.0988   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    2.4917    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661    1.0515    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743    1.2798    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411    0.1618   -2.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5509   -0.3900   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807    1.4003   -2.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000    0.1165   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774    1.5240    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4269    1.3806   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7450   -1.1386    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4949   -2.7593   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0959   -1.4813   -2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9915   -2.8550    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4261    0.8262   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6262    0.1266   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8490    2.8354   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0175    1.2710    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8082    0.1281    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4774    0.5186    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9658    3.0773    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119   -1.6574   -1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731   -2.5481    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840   -3.3265   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -2.2281    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  1  0
 31 35  1  0
 35 36  1  0
 16 37  1  0
 37 38  1  0
 38 39  1  0
 38 12  1  0
 35 23  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  6
  6 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
 11 49  1  0
 12 50  1  6
 13 51  1  0
 13 52  1  0
 14 53  1  1
 15 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  6
 17 58  1  0
 17 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  6
 25 67  1  1
 26 68  1  0
 26 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 32 73  1  0
 33 74  1  0
 33 75  1  0
 35 76  1  1
 36 77  1  0
 38 78  1  6
 39 79  1  0
 39 80  1  0
 39 81  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      11.541   1.319  -0.430  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.352   0.502  -0.464  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.574   0.622  -1.477  0.00  0.00           O+0
HETATM    4  O   UNK     0      10.014  -0.389   0.557  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.808  -1.158   0.404  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.969  -2.572   0.787  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.851  -0.466   1.392  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.568  -0.412   1.117  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.050  -1.028  -0.144  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.810  -1.788  -0.783  0.00  0.00           O+0
HETATM   11  N   UNK     0       4.784  -0.706  -0.556  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.522  -0.407  -1.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.383   1.127  -0.754  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.471   1.351   0.425  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.791   0.545   1.639  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.108   0.753  -0.154  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.028   1.352   0.644  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.351   1.132   0.423  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.014   0.727  -0.708  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.204   0.475  -1.895  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.437   0.745  -0.579  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.578   0.754  -0.486  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.989   0.773  -0.355  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.420  -0.554  -0.672  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.699  -0.803  -0.274  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.224  -1.897  -1.209  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.594  -2.245  -0.913  0.00  0.00           C+0
HETATM   28  O   UNK     0     -10.618  -2.078  -1.515  0.00  0.00           O+0
HETATM   29  O   UNK     0      -9.752  -2.917   0.390  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.556   0.424  -0.425  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.109   1.419   0.642  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.334   2.684   0.167  0.00  0.00           O+0
HETATM   33  C   UNK     0      -8.955   1.178   1.855  0.00  0.00           C+0
HETATM   34 Cl   UNK     0      -8.536   2.332   3.156  0.00  0.00          Cl+0
HETATM   35  C   UNK     0      -6.622   1.234   0.905  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.103   2.455   1.289  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.298  -0.581   0.027  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.353  -1.178  -0.572  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.842  -2.411   0.221  0.00  0.00           C+0
HETATM   40  H   UNK     0      12.066   1.311   0.521  0.00  0.00           H+0
HETATM   41  H   UNK     0      11.313   2.382  -0.704  0.00  0.00           H+0
HETATM   42  H   UNK     0      12.263   0.959  -1.226  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.470  -0.971  -0.591  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.952  -3.324  -0.015  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.161  -2.897   1.534  0.00  0.00           H+0
HETATM   46  H   UNK     0       9.944  -2.710   1.341  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.262  -0.035   2.275  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.911   0.080   1.814  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.746  -1.905  -1.275  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.576  -0.505  -2.166  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.816   1.492  -1.660  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.367   1.565  -0.665  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.319   2.385   0.711  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.905   1.168   2.577  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.929  -0.140   1.907  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.707  -0.071   1.556  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.130   1.099  -1.175  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.270   2.492   0.758  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.266   1.052   1.738  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.074   1.280   1.276  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.941   0.162  -2.722  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.551  -0.390  -1.819  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.781   1.400  -2.306  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.600   0.117  -1.853  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.377   1.524   0.705  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.427   1.381  -1.201  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.745  -1.139   0.801  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.495  -2.759  -1.138  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.096  -1.481  -2.235  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.992  -2.855   1.044  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.426   0.826  -1.436  0.00  0.00           H+0
HETATM   72  H   UNK     0      -9.626   0.127  -0.303  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.849   2.835  -0.693  0.00  0.00           H+0
HETATM   74  H   UNK     0     -10.018   1.271   1.617  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.808   0.128   2.239  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.477   0.519   1.762  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.966   3.077   0.563  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.912  -1.657  -1.523  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.273  -2.548   1.155  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.784  -3.326  -0.427  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.883  -2.228   0.538  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7   43                                             
CONECT    6    5   44   45   46                                             
CONECT    7    5    8   47                                                  
CONECT    8    7    9   48                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   49                                                  
CONECT   12   11   13   38   50                                             
CONECT   13   12   14   51   52                                             
CONECT   14   13   15   16   53                                             
CONECT   15   14   54   55   56                                             
CONECT   16   14   17   37   57                                             
CONECT   17   16   18   58   59                                             
CONECT   18   17   19   60                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   61   62   63                                             
CONECT   21   19   22   64                                                  
CONECT   22   21   23   65                                                  
CONECT   23   22   24   35   66                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   30   67                                             
CONECT   26   25   27   68   69                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   70                                                       
CONECT   30   25   31   71   72                                             
CONECT   31   30   32   33   35                                             
CONECT   32   31   73                                                       
CONECT   33   31   34   74   75                                             
CONECT   34   33                                                            
CONECT   35   31   36   23   76                                             
CONECT   36   35   77                                                       
CONECT   37   16   38                                                       
CONECT   38   37   39   12   78                                             
CONECT   39   38   79   80   81                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   33                                                            
CONECT   76   35                                                            
CONECT   77   36                                                            
CONECT   78   38                                                            
CONECT   79   39                                                            
CONECT   80   39                                                            
CONECT   81   39                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  164    0
END

RDKit          3D

81 82  0  0  0  0  0  0  0  0999 V2000
   11.5413    1.3185   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3516    0.5020   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5742    0.6223   -1.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0143   -0.3887    0.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8082   -1.1583    0.4041 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9686   -2.5724    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8511   -0.4656    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680   -0.4118    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495   -1.0276   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8101   -1.7877   -0.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842   -0.7063   -0.5564 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223   -0.4072   -0.9997 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3833    1.1267   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    1.3508    0.4254 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7911    0.5452    1.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    0.7528   -0.1544 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0281    1.3521    0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511    1.1316    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0143    0.7273   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039    0.4752   -1.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371    0.7445   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779    0.7543   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9885    0.7728   -0.3545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4203   -0.5537   -0.6721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6993   -0.8029   -0.2740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2240   -1.8969   -1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5941   -2.2454   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6184   -2.0784   -1.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7519   -2.9170    0.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5565    0.4240   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1086    1.4194    0.6417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3336    2.6841    0.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9554    1.1783    1.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5362    2.3319    3.1560 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6215    1.2335    0.9054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1027    2.4546    1.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977   -0.5809    0.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3533   -1.1777   -0.5715 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8422   -2.4106    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0656    1.3114    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132    2.3817   -0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2633    0.9586   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705   -0.9707   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9517   -3.3243   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1613   -2.8974    1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9436   -2.7103    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2621   -0.0353    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9108    0.0800    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460   -1.9050   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   -0.5049   -2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    1.4923   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673    1.5655   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186    2.3845    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9046    1.1682    2.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290   -0.1397    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074   -0.0708    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    1.0988   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    2.4917    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661    1.0515    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743    1.2798    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411    0.1618   -2.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5509   -0.3900   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807    1.4003   -2.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000    0.1165   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774    1.5240    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4269    1.3806   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7450   -1.1386    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4949   -2.7593   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0959   -1.4813   -2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9915   -2.8550    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4261    0.8262   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6262    0.1266   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8490    2.8354   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0175    1.2710    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8082    0.1281    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4774    0.5186    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9658    3.0773    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119   -1.6574   -1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731   -2.5481    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840   -3.3265   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -2.2281    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  1  0
 31 35  1  0
 35 36  1  0
 16 37  1  0
 37 38  1  0
 38 39  1  0
 38 12  1  0
 35 23  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  6
  6 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
 11 49  1  0
 12 50  1  6
 13 51  1  0
 13 52  1  0
 14 53  1  1
 15 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  6
 17 58  1  0
 17 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  6
 25 67  1  1
 26 68  1  0
 26 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 32 73  1  0
 33 74  1  0
 33 75  1  0
 35 76  1  1
 36 77  1  0
 38 78  1  6
 39 79  1  0
 39 80  1  0
 39 81  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-[(2S,4S,5R,6R)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-5-{[(2Z,4S)-4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl]-4-(chloromethyl)-4,5-dihydroxyoxan-2-yl]acetate	Generator

Chemical Formula

C₂₈H₄₂ClNO₉

Average Mass

572.0900 Da

Monoisotopic Mass

571.25481 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

C[C@H](OC(C)=O)\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/C28H42ClNO9/c1-16(7-10-24-27(35)28(36,15-29)14-21(39-24)13-26(33)34)6-9-23-17(2)12-22(19(4)38-23)30-25(32)11-8-18(3)37-20(5)31/h6-8,10-11,17-19,21-24,27,35-36H,9,12-15H2,1-5H3,(H,30,32)(H,33,34)/b10-7+,11-8-,16-6+/t17-,18-,19+,21+,22+,23-,24+,27+,28+/m0/s1

InChI Key

GAXKYFBEYVVCBB-FUDLAKRJSA-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 sp. FERM BP-3421	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
Ether
Carboxylic acid
Dialkyl ether
Hydrocarbon derivative
Alkyl chloride
Organopnictogen compound
Alkyl halide
Alcohol
Organohalogen compound
Organochloride
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
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	2.52	ALOGPS
logP	1.76	ChemAxon
logS	-4.7	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	12	ChemAxon
Refractivity	146.74 m³·mol⁻¹	ChemAxon
Polarizability	62.74 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

NPA010749

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29420242

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71665769

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 ]
Mitchell PM: The cost-effectiveness of what in health and care?. 2021 Feb. [PubMed:34383398 ]
Authors unspecified: Ozanimod. 2012. [PubMed:34383397 ]
Authors unspecified: Ponesimod. 2012. [PubMed:34383396 ]
Ghosh AK, Veitschegger AM, Nie S, Relitti N, MacRae AJ, Jurica MS: Enantioselective Synthesis of Thailanstatin A Methyl Ester and Evaluation of in Vitro Splicing Inhibition. J Org Chem. 2018 May 4;83(9):5187-5198. doi: 10.1021/acs.joc.8b00593. Epub 2018 Apr 26. [PubMed:29696980 ]

Showing NP-Card for Thailanstatin B (NP0011622)

MOL for NP0011622 (Thailanstatin B)

3D MOL for NP0011622 (Thailanstatin B)

3D SDF for NP0011622 (Thailanstatin B)

3D-SDF for NP0011622 (Thailanstatin B)

PDB for NP0011622 (Thailanstatin B)

3D PDB for NP0011622 (Thailanstatin B)

SMILES for NP0011622 (Thailanstatin B)

INCHI for NP0011622 (Thailanstatin B)

Structure for NP0011622 (Thailanstatin B)

3D Structure for NP0011622 (Thailanstatin B)