NP-MRD: Showing NP-Card for Thailandamide lactone (NP0009481)

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Record Information

Version

2.0

Created at

2020-12-09 06:51:25 UTC

Updated at

2021-07-15 17:03:23 UTC

NP-MRD ID

NP0009481

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thailandamide lactone

Provided By

NPAtlas

Description

(4E)-7-hydroxy-N-[(3E,5E,7E,10Z,12E,14E,16E,18E)-11-hydroxy-19-[(2S,3S,4R)-3-methoxy-2,4-dimethyl-5-oxooxolan-2-yl]-5,15-dimethyl-9-oxononadeca-3,5,7,10,12,14,16,18-octaen-2-yl]-8-(4-hydroxyphenyl)-2-methyloct-4-enimidic acid belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. Thailandamide lactone is found in Burkholderia thailandensis. Thailandamide lactone was first documented in 2010 (PMID: 20853892). Based on a literature review very few articles have been published on (4E)-7-hydroxy-N-[(3E,5E,7E,10Z,12E,14E,16E,18E)-11-hydroxy-19-[(2S,3S,4R)-3-methoxy-2,4-dimethyl-5-oxooxolan-2-yl]-5,15-dimethyl-9-oxononadeca-3,5,7,10,12,14,16,18-octaen-2-yl]-8-(4-hydroxyphenyl)-2-methyloct-4-enimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120323D          

107108  0  0  0  0            999 V2000
  -14.3573   -3.2598   -2.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5944   -3.3202   -0.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3399   -2.8548    0.1108 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.4927   -3.8909    1.2071 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.3868   -4.9196    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4685   -3.0761    2.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4708   -3.5361    3.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4439   -1.7343    2.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7470   -1.6888    0.8450 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.0462   -0.3707    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3083   -1.8407    1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4463   -1.0055    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9829   -1.0840    0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2077   -0.2049    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7733   -0.1804    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0674   -1.1420    1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0254    0.7284   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5865    0.8431   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9150    1.7799   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795    1.9726   -0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275    1.1908    0.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9411    2.9490   -1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804    3.3397   -1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403    4.3368   -2.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666    2.7229   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721    3.2299   -0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    2.6857   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619    3.1750   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160    4.3281   -1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776    2.5667    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838    3.0388    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019    2.5689    0.6776 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5969    2.9678    2.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8934    3.1668    0.1180 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1564    2.4620    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2438    1.3020    0.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2627    3.2118   -0.5753 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4006    4.5218    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5844    2.5769   -0.6247 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7369    1.3162   -1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8143    0.6333   -2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1606   -0.6514   -2.7019 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3512   -1.7619   -2.0338 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0082   -1.5176   -2.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8136   -1.8423   -0.5915 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1096   -2.8831    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5541   -4.1982    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8621   -5.1214    1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6712   -4.8103    1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0140   -5.7819    2.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290   -3.5011    1.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9206   -2.5922    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2882   -3.8870   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8556   -3.6955   -2.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7101   -2.2225   -2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3377   -2.5678   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5126   -4.3637    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8697   -5.9162    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6900   -4.7536    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8644   -5.0215    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6673   -0.3552   -0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1619   -0.2585    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5837    0.4682    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9700   -2.6234    1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8213   -0.2193   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5859   -1.8445    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6454    0.5801   -0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6565   -1.9631    1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7302   -0.5512    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1128   -1.4809    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5494    1.4430   -0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9835    0.1634    0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5516    2.4405   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9455    0.2989    0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6865    3.5500   -1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184    1.8874   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248    4.0664   -1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370    1.8416    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498    4.0097   -2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    5.2046   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797    4.5487   -2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    1.7534    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019    3.8727   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7739    1.4765    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790    3.7982    2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975    2.1267    2.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5722    3.2841    2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144    4.1252   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9355    3.4836   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3301    4.2420    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5649    5.1675   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4104    4.9416   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9968    2.4296    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3064    3.3066   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7520    0.8594   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8179    0.9982   -2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8014   -0.5135   -3.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2343   -0.8175   -2.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6029   -2.6957   -2.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7986   -0.7327   -2.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9209   -2.0610   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7018   -0.8713   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748   -4.4739   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2124   -6.1262    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3107   -6.3921    2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3078   -3.2430    2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5548   -1.5616    0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
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 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
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 37 38  1  0  0  0  0
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  9  3  1  0  0  0  0
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  1 53  1  0  0  0  0
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 51106  1  0  0  0  0
 52107  1  0  0  0  0
M  END

     RDKit          3D

107108  0  0  0  0  0  0  0  0999 V2000
  -14.3573   -3.2598   -2.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5944   -3.3202   -0.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3399   -2.8548    0.1108 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.4927   -3.8909    1.2071 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.3868   -4.9196    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4685   -3.0761    2.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4708   -3.5361    3.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4439   -1.7343    2.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7470   -1.6888    0.8450 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.9411    2.9490   -1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804    3.3397   -1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403    4.3368   -2.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666    2.7229   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721    3.2299   -0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    2.6857   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619    3.1750   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160    4.3281   -1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776    2.5667    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012120323D          

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M  END
> <DATABASE_ID>
NP0009481

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H55NO8/c1-30(14-10-11-27-43(6)40(51-7)34(5)42(50)52-43)15-12-19-38(47)29-39(48)20-13-16-31(2)21-22-33(4)44-41(49)32(3)17-8-9-18-37(46)28-35-23-25-36(45)26-24-35/h8-16,19-27,29,32-34,37,40,45-47H,17-18,28H2,1-7H3,(H,44,49)/b9-8+,14-10+,19-12+,20-13+,22-21+,27-11+,30-15+,31-16+,38-29-/t32-,33-,34+,37-,40-,43-/m0/s1

> <INCHI_KEY>
TXLZSYDNMDHWLZ-HOZUMRSTSA-N

> <FORMULA>
C43H55NO8

> <MOLECULAR_WEIGHT>
713.912

> <EXACT_MASS>
713.392767735

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
84.41892144193092

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4E,7S)-7-hydroxy-N-[(2S,3E,5E,7E,10Z,12E,14E,16E,18E)-11-hydroxy-19-[(2S,3S,4R)-3-methoxy-2,4-dimethyl-5-oxooxolan-2-yl]-5,15-dimethyl-9-oxononadeca-3,5,7,10,12,14,16,18-octaen-2-yl]-8-(4-hydroxyphenyl)-2-methyloct-4-enamide

> <ALOGPS_LOGP>
6.78

> <JCHEM_LOGP>
7.206424343999998

> <ALOGPS_LOGS>
-6.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.369574147862737

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.719815257542093

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7420495765968561

> <JCHEM_POLAR_SURFACE_AREA>
142.39000000000001

> <JCHEM_REFRACTIVITY>
216.8324

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4E,7S)-7-hydroxy-N-[(2S,3E,5E,7E,10Z,12E,14E,16E,18E)-11-hydroxy-19-[(2S,3S,4R)-3-methoxy-2,4-dimethyl-5-oxooxolan-2-yl]-5,15-dimethyl-9-oxononadeca-3,5,7,10,12,14,16,18-octaen-2-yl]-8-(4-hydroxyphenyl)-2-methyloct-4-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

107108  0  0  0  0  0  0  0  0999 V2000
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   10.8136   -1.8423   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7986   -0.7327   -2.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9209   -2.0610   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7018   -0.8713   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748   -4.4739   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2124   -6.1262    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3107   -6.3921    2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3078   -3.2430    2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5548   -1.5616    0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  1
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
  9  3  1  0
 52 46  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  3 56  1  6
  4 57  1  6
  5 58  1  0
  5 59  1  0
  5 60  1  0
 10 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 12 65  1  0
 13 66  1  0
 14 67  1  0
 16 68  1  0
 16 69  1  0
 16 70  1  0
 17 71  1  0
 18 72  1  0
 19 73  1  0
 21 74  1  0
 22 75  1  0
 25 76  1  0
 26 77  1  0
 27 78  1  0
 29 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 31 83  1  0
 32 84  1  1
 33 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 37 89  1  6
 38 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 40 95  1  0
 41 96  1  0
 42 97  1  0
 42 98  1  0
 43 99  1  6
 44100  1  0
 45101  1  0
 45102  1  0
 47103  1  0
 48104  1  0
 50105  1  0
 51106  1  0
 52107  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     -14.357  -3.260  -2.108  0.00  0.00           C+0
HETATM    2  O   UNK     0     -13.594  -3.320  -0.944  0.00  0.00           O+0
HETATM    3  C   UNK     0     -14.340  -2.855   0.111  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.493  -3.891   1.207  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.387  -4.920   1.147  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.469  -3.076   2.446  0.00  0.00           C+0
HETATM    7  O   UNK     0     -14.471  -3.536   3.630  0.00  0.00           O+0
HETATM    8  O   UNK     0     -14.444  -1.734   2.092  0.00  0.00           O+0
HETATM    9  C   UNK     0     -13.747  -1.689   0.845  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.046  -0.371   0.147  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.308  -1.841   1.145  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.446  -1.006   0.617  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.983  -1.084   0.865  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.208  -0.205   0.294  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.773  -0.180   0.463  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.067  -1.142   1.315  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.025   0.728  -0.143  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.587   0.843  -0.040  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.915   1.780  -0.686  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.479   1.973  -0.639  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.628   1.191   0.102  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.941   2.949  -1.343  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.580   3.340  -1.460  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.340   4.337  -2.241  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.467   2.723  -0.787  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.772   3.230  -0.991  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.952   2.686  -0.359  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.162   3.175  -0.555  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.416   4.328  -1.454  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.278   2.567   0.194  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.484   3.039   0.023  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.702   2.569   0.678  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.597   2.968   2.157  0.00  0.00           C+0
HETATM   34  N   UNK     0       7.893   3.167   0.118  0.00  0.00           N+0
HETATM   35  C   UNK     0       9.156   2.462   0.048  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.244   1.302   0.501  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.263   3.212  -0.575  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.401   4.522   0.227  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.584   2.577  -0.625  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.737   1.316  -1.357  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.814   0.633  -2.003  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.161  -0.651  -2.702  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.351  -1.762  -2.034  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.008  -1.518  -2.135  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.814  -1.842  -0.592  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.110  -2.883   0.176  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.554  -4.198   0.297  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.862  -5.121   1.026  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.671  -4.810   1.694  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.014  -5.782   2.417  0.00  0.00           O+0
HETATM   51  C   UNK     0       8.229  -3.501   1.573  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.921  -2.592   0.849  0.00  0.00           C+0
HETATM   53  H   UNK     0     -15.288  -3.887  -1.973  0.00  0.00           H+0
HETATM   54  H   UNK     0     -13.856  -3.696  -2.994  0.00  0.00           H+0
HETATM   55  H   UNK     0     -14.710  -2.223  -2.305  0.00  0.00           H+0
HETATM   56  H   UNK     0     -15.338  -2.568  -0.242  0.00  0.00           H+0
HETATM   57  H   UNK     0     -15.513  -4.364   1.108  0.00  0.00           H+0
HETATM   58  H   UNK     0     -13.870  -5.916   0.940  0.00  0.00           H+0
HETATM   59  H   UNK     0     -12.690  -4.754   0.285  0.00  0.00           H+0
HETATM   60  H   UNK     0     -12.864  -5.021   2.110  0.00  0.00           H+0
HETATM   61  H   UNK     0     -13.667  -0.355  -0.883  0.00  0.00           H+0
HETATM   62  H   UNK     0     -15.162  -0.259   0.066  0.00  0.00           H+0
HETATM   63  H   UNK     0     -13.584   0.468   0.704  0.00  0.00           H+0
HETATM   64  H   UNK     0     -11.970  -2.623   1.788  0.00  0.00           H+0
HETATM   65  H   UNK     0     -11.821  -0.219  -0.027  0.00  0.00           H+0
HETATM   66  H   UNK     0      -9.586  -1.845   1.496  0.00  0.00           H+0
HETATM   67  H   UNK     0      -9.645   0.580  -0.355  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.657  -1.963   1.695  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.730  -0.551   2.223  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.113  -1.481   0.853  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.549   1.443  -0.766  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.984   0.163   0.576  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.552   2.441  -1.295  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.946   0.299   0.448  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.687   3.550  -1.932  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.518   1.887  -0.127  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.825   4.066  -1.650  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.837   1.842   0.304  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.250   4.010  -2.134  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.758   5.205  -0.861  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.580   4.549  -2.098  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.122   1.753   0.873  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.602   3.873  -0.675  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.774   1.476   0.659  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.879   3.798   2.289  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.197   2.127   2.753  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.572   3.284   2.550  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.814   4.125  -0.236  0.00  0.00           H+0
HETATM   89  H   UNK     0       9.935   3.484  -1.620  0.00  0.00           H+0
HETATM   90  H   UNK     0      10.330   4.242   1.282  0.00  0.00           H+0
HETATM   91  H   UNK     0       9.565   5.168  -0.111  0.00  0.00           H+0
HETATM   92  H   UNK     0      11.410   4.942  -0.033  0.00  0.00           H+0
HETATM   93  H   UNK     0      11.997   2.430   0.416  0.00  0.00           H+0
HETATM   94  H   UNK     0      12.306   3.307  -1.119  0.00  0.00           H+0
HETATM   95  H   UNK     0      12.752   0.859  -1.386  0.00  0.00           H+0
HETATM   96  H   UNK     0       9.818   0.998  -2.048  0.00  0.00           H+0
HETATM   97  H   UNK     0      10.801  -0.514  -3.763  0.00  0.00           H+0
HETATM   98  H   UNK     0      12.234  -0.818  -2.613  0.00  0.00           H+0
HETATM   99  H   UNK     0      10.603  -2.696  -2.593  0.00  0.00           H+0
HETATM  100  H   UNK     0       8.799  -0.733  -2.692  0.00  0.00           H+0
HETATM  101  H   UNK     0      11.921  -2.061  -0.569  0.00  0.00           H+0
HETATM  102  H   UNK     0      10.702  -0.871  -0.111  0.00  0.00           H+0
HETATM  103  H   UNK     0      11.475  -4.474  -0.205  0.00  0.00           H+0
HETATM  104  H   UNK     0      10.212  -6.126   1.113  0.00  0.00           H+0
HETATM  105  H   UNK     0       7.311  -6.392   2.040  0.00  0.00           H+0
HETATM  106  H   UNK     0       7.308  -3.243   2.080  0.00  0.00           H+0
HETATM  107  H   UNK     0       8.555  -1.562   0.764  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    9   56                                             
CONECT    4    3    5    6   57                                             
CONECT    5    4   58   59   60                                             
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11    3                                             
CONECT   10    9   61   62   63                                             
CONECT   11    9   12   64                                                  
CONECT   12   11   13   65                                                  
CONECT   13   12   14   66                                                  
CONECT   14   13   15   67                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   68   69   70                                             
CONECT   17   15   18   71                                                  
CONECT   18   17   19   72                                                  
CONECT   19   18   20   73                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   74                                                       
CONECT   22   20   23   75                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   76                                                  
CONECT   26   25   27   77                                                  
CONECT   27   26   28   78                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   79   80   81                                             
CONECT   30   28   31   82                                                  
CONECT   31   30   32   83                                                  
CONECT   32   31   33   34   84                                             
CONECT   33   32   85   86   87                                             
CONECT   34   32   35   88                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39   89                                             
CONECT   38   37   90   91   92                                             
CONECT   39   37   40   93   94                                             
CONECT   40   39   41   95                                                  
CONECT   41   40   42   96                                                  
CONECT   42   41   43   97   98                                             
CONECT   43   42   44   45   99                                             
CONECT   44   43  100                                                       
CONECT   45   43   46  101  102                                             
CONECT   46   45   47   52                                                  
CONECT   47   46   48  103                                                  
CONECT   48   47   49  104                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49  105                                                       
CONECT   51   49   52  106                                                  
CONECT   52   51   46  107                                                  
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    3                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    5                                                            
CONECT   60    5                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   16                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   17                                                            
CONECT   72   18                                                            
CONECT   73   19                                                            
CONECT   74   21                                                            
CONECT   75   22                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   33                                                            
CONECT   87   33                                                            
CONECT   88   34                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   38                                                            
CONECT   92   38                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   40                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
CONECT  100   44                                                            
CONECT  101   45                                                            
CONECT  102   45                                                            
CONECT  103   47                                                            
CONECT  104   48                                                            
CONECT  105   50                                                            
CONECT  106   51                                                            
CONECT  107   52                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  216    0
END

RDKit          3D

107108  0  0  0  0  0  0  0  0999 V2000
  -14.3573   -3.2598   -2.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5944   -3.3202   -0.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3399   -2.8548    0.1108 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.4927   -3.8909    1.2071 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.3868   -4.9196    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4685   -3.0761    2.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4708   -3.5361    3.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4439   -1.7343    2.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7470   -1.6888    0.8450 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.0462   -0.3707    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3083   -1.8407    1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4463   -1.0055    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9829   -1.0840    0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2077   -0.2049    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7733   -0.1804    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0674   -1.1420    1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0254    0.7284   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5865    0.8431   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9150    1.7799   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795    1.9726   -0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275    1.1908    0.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9411    2.9490   -1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804    3.3397   -1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403    4.3368   -2.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666    2.7229   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721    3.2299   -0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    2.6857   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619    3.1750   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160    4.3281   -1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776    2.5667    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838    3.0388    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019    2.5689    0.6776 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5969    2.9678    2.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8934    3.1668    0.1180 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1564    2.4620    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2438    1.3020    0.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2627    3.2118   -0.5753 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4006    4.5218    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5844    2.5769   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7369    1.3162   -1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8143    0.6333   -2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1606   -0.6514   -2.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3512   -1.7619   -2.0338 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0082   -1.5176   -2.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8136   -1.8423   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1096   -2.8831    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5541   -4.1982    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8621   -5.1214    1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6712   -4.8103    1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0140   -5.7819    2.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290   -3.5011    1.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9206   -2.5922    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2882   -3.8870   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8556   -3.6955   -2.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7101   -2.2225   -2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3377   -2.5678   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5126   -4.3637    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8697   -5.9162    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6900   -4.7536    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8644   -5.0215    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6673   -0.3552   -0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1619   -0.2585    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5837    0.4682    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9700   -2.6234    1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8213   -0.2193   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5859   -1.8445    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6454    0.5801   -0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6565   -1.9631    1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7302   -0.5512    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1128   -1.4809    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5494    1.4430   -0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9835    0.1634    0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5516    2.4405   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9455    0.2989    0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6865    3.5500   -1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184    1.8874   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248    4.0664   -1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370    1.8416    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498    4.0097   -2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    5.2046   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797    4.5487   -2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    1.7534    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019    3.8727   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7739    1.4765    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790    3.7982    2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975    2.1267    2.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5722    3.2841    2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144    4.1252   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9355    3.4836   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3301    4.2420    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5649    5.1675   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4104    4.9416   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9968    2.4296    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3064    3.3066   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7520    0.8594   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8179    0.9982   -2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8014   -0.5135   -3.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2343   -0.8175   -2.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6029   -2.6957   -2.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7986   -0.7327   -2.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9209   -2.0610   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7018   -0.8713   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748   -4.4739   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2124   -6.1262    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3107   -6.3921    2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3078   -3.2430    2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5548   -1.5616    0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 11 12  2  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(4E)-7-Hydroxy-N-[(3E,5E,7E,10Z,12E,14E,16E,18E)-11-hydroxy-19-[(2S,3S,4R)-3-methoxy-2,4-dimethyl-5-oxooxolan-2-yl]-5,15-dimethyl-9-oxononadeca-3,5,7,10,12,14,16,18-octaen-2-yl]-8-(4-hydroxyphenyl)-2-methyloct-4-enimidate	Generator

Chemical Formula

C₄₃H₅₅NO₈

Average Mass

713.9120 Da

Monoisotopic Mass

713.39277 Da

IUPAC Name

(2S,4E,7S)-7-hydroxy-N-[(2S,3E,5E,7E,10Z,12E,14E,16E,18E)-11-hydroxy-19-[(2S,3S,4R)-3-methoxy-2,4-dimethyl-5-oxooxolan-2-yl]-5,15-dimethyl-9-oxononadeca-3,5,7,10,12,14,16,18-octaen-2-yl]-8-(4-hydroxyphenyl)-2-methyloct-4-enamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@@H](C)C(=O)O[C@@]1(C)\C=C\C=C\C(\C)=C\C=C\C(\O)=C\C(=O)\C=C\C=C(/C)\C=C\C(C)NC(=O)C(C)C\C=C\CC(O)CC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C43H55NO8/c1-30(14-10-11-27-43(6)40(51-7)34(5)42(50)52-43)15-12-19-38(47)29-39(48)20-13-16-31(2)21-22-33(4)44-41(49)32(3)17-8-9-18-37(46)28-35-23-25-36(45)26-24-35/h8-16,19-27,29,32-34,37,40,45-47H,17-18,28H2,1-7H3,(H,44,49)/b9-8+,14-10+,19-12+,20-13+,22-21+,27-11+,30-15+,31-16+,38-29-/t32?,33?,34-,37?,40+,43+/m1/s1

InChI Key

TXLZSYDNMDHWLZ-HOZUMRSTSA-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	NPAtlas	20853892

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-2-unsubstituted benzenoids

Direct Parent

1-hydroxy-2-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
N-acyl-amine
Monocyclic benzene moiety
Gamma butyrolactone
Fatty amide
Fatty acyl
Acryloyl-group
Oxolane
Alpha,beta-unsaturated ketone
Vinylogous acid
Enone
Secondary alcohol
Secondary carboxylic acid amide
Ketone
Carboxamide group
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Dialkyl ether
Enol
Oxacycle
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	6.78	ALOGPS
logP	7.21	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	9.72	ChemAxon
pKa (Strongest Basic)	-0.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.39 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	216.83 m³·mol⁻¹	ChemAxon
Polarizability	84.42 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

NPA000586

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445014

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102047101

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ishida K, Lincke T, Behnken S, Hertweck C: Induced biosynthesis of cryptic polyketide metabolites in a Burkholderia thailandensis quorum sensing mutant. J Am Chem Soc. 2010 Oct 13;132(40):13966-8. doi: 10.1021/ja105003g. [PubMed:20853892 ]

Showing NP-Card for Thailandamide lactone (NP0009481)

MOL for NP0009481 (Thailandamide lactone)

3D MOL for NP0009481 (Thailandamide lactone)

3D SDF for NP0009481 (Thailandamide lactone)

3D-SDF for NP0009481 (Thailandamide lactone)

PDB for NP0009481 (Thailandamide lactone)

3D PDB for NP0009481 (Thailandamide lactone)

SMILES for NP0009481 (Thailandamide lactone)

INCHI for NP0009481 (Thailandamide lactone)

Structure for NP0009481 (Thailandamide lactone)

3D Structure for NP0009481 (Thailandamide lactone)