NP-MRD: Showing NP-Card for Trioxacarcin E (NP0005728)

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Record Information

Version

2.0

Created at

2020-12-09 02:53:48 UTC

Updated at

2021-07-15 16:52:49 UTC

NP-MRD ID

NP0005728

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trioxacarcin E

Provided By

NPAtlas

Description

Trioxacarcin E is found in Streptomyces. Based on a literature review very few articles have been published on Trioxacarcin E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118043D          

 96101  0  0  0  0            999 V2000
   -2.4667    1.2835   -2.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028    0.1495   -1.5468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077    0.4292   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886    0.7513    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972    1.0302    1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039    0.9807    1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    1.2501    1.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623    0.6482   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.5859   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    0.2559   -2.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881   -0.0225   -2.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334   -0.3827   -4.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775    0.0413   -2.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    0.3745   -1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220    0.1962   -2.5595 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4562   -1.0707   -3.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3547    0.2577   -1.4923 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5194   -0.9302   -0.8097 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832   -0.6755    0.4516 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0949   -1.1793    1.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3124   -1.3792    0.6393 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8640   -1.2098    1.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1921   -0.8594    1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992   -2.7800    0.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779   -3.2885   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    0.7999    0.6346 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2230    1.3315    0.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7516    1.3054    2.0005 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6033    2.7079    1.8913 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561    1.2252   -0.3691 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0856    2.5400   -0.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821    0.8703    0.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099    1.3959    2.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361    2.1927    3.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    0.8403    3.5618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4906    1.8221    4.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614    0.0059    2.5767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6287    0.7894    1.2178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6260    0.0943    0.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9049    0.1097    1.3670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1816   -0.2384    0.7174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3208    0.5929    1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5509   -1.5722    1.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2857   -0.0600   -0.7512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0349   -1.0976   -1.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8348   -2.1394   -2.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5455    0.2227   -2.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9126   -0.0874   -1.3723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3081   -1.4429   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1909    0.9144   -0.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5930    1.7424   -2.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742    1.0071   -2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6952   -1.7708   -2.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3498    0.5775   -1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5198   -1.1186    2.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0587   -1.1449   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6611   -0.7188    2.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7979   -1.5706    1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2968    0.1153    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6495   -2.8234   -1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6215   -4.3779   -0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9572   -3.2282   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1668    2.2707   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.9204    2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5661    1.1619    2.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4078    3.1070   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9838    1.4001    4.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6763    1.7598    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4477   -0.8441    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3769    0.4149    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1902    1.6286    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2888    0.2352    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9366   -1.6430    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7303    0.9317   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1885   -2.6898   -3.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0474   -2.8552   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7761   -1.9267   -3.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1245   -2.1863   -1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8586   -1.7374   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  5 33  1  0  0  0  0
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 14  8  1  0  0  0  0
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  1 53  1  0  0  0  0
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M  END

     RDKit          3D

 96101  0  0  0  0  0  0  0  0999 V2000
   -2.4667    1.2835   -2.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012118043D          

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 31 76  1  0  0  0  0
 35 77  1  1  0  0  0
 36 78  1  0  0  0  0
 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
 38 81  1  1  0  0  0
 40 82  1  1  0  0  0
 41 83  1  0  0  0  0
 41 84  1  0  0  0  0
 43 85  1  0  0  0  0
 43 86  1  0  0  0  0
 43 87  1  0  0  0  0
 44 88  1  0  0  0  0
 45 89  1  1  0  0  0
 48 90  1  0  0  0  0
 48 91  1  0  0  0  0
 48 92  1  0  0  0  0
 50 93  1  6  0  0  0
 51 94  1  0  0  0  0
 51 95  1  0  0  0  0
 51 96  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005728

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C3([H])[H])C2=C(OC([H])([H])[H])C2=C([H])C(=C3C(O[C@]4(O[H])[C@@]([H])(O[C@@](O[H])(C([H])(OC([H])([H])[H])OC([H])([H])[H])[C@]4(O[H])C([H])([H])O[H])[C@@]3([H])O[H])=C12)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H44O18/c1-12-8-15-20(27-19(12)25(40)29-33(43,51-27)32(42,11-35)34(44,52-29)30(46-6)47-7)24(39)22-21(26(15)45-5)17(9-16(37)23(22)38)50-18-10-31(4,41)28(13(2)48-18)49-14(3)36/h8,13,16-18,25,28-30,35,37,39-44H,9-11H2,1-7H3/t13-,16-,17-,18+,25-,28+,29-,31-,32-,33+,34-/m0/s1

> <INCHI_KEY>
CQPUGZMZSAGHEF-LHMOPZDRSA-N

> <FORMULA>
C34H44O18

> <MOLECULAR_WEIGHT>
740.708

> <EXACT_MASS>
740.252764577

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
74.17298172306076

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,6S)-6-{[(4R,5S,6R,8S,9S,16S,18S)-6-(dimethoxymethyl)-4,5,6,9,18,21-hexahydroxy-5-(hydroxymethyl)-14-methoxy-11-methyl-19-oxo-3,7-dioxapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1,10,12,14,20-pentaen-16-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
0.07644227799999972

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.021682720614935

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.140872553625485

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2263474774355165

> <JCHEM_POLAR_SURFACE_AREA>
269.82

> <JCHEM_REFRACTIVITY>
171.3439

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,6S)-6-{[(4R,5S,6R,8S,9S,16S,18S)-6-(dimethoxymethyl)-4,5,6,9,18,21-hexahydroxy-5-(hydroxymethyl)-14-methoxy-11-methyl-19-oxo-3,7-dioxapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1,10,12,14,20-pentaen-16-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96101  0  0  0  0  0  0  0  0999 V2000
   -2.4667    1.2835   -2.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028    0.1495   -1.5468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077    0.4292   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886    0.7513    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972    1.0302    1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039    0.9807    1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    1.2501    1.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623    0.6482   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.5859   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    0.2559   -2.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881   -0.0225   -2.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334   -0.3827   -4.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775    0.0413   -2.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    0.3745   -1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220    0.1962   -2.5595 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4562   -1.0707   -3.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3547    0.2577   -1.4923 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5194   -0.9302   -0.8097 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832   -0.6755    0.4516 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0949   -1.1793    1.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3124   -1.3792    0.6393 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8640   -1.2098    1.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1921   -0.8594    1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992   -2.7800    0.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779   -3.2885   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    0.7999    0.6346 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2230    1.3315    0.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7516    1.3054    2.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033    2.7079    1.8913 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561    1.2252   -0.3691 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0856    2.5400   -0.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821    0.8703    0.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099    1.3959    2.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361    2.1927    3.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    0.8403    3.5618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4906    1.8221    4.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614    0.0059    2.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287    0.7894    1.2178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6260    0.0943    0.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8510    0.7595    0.5117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9049    0.1097    1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1816   -0.2384    0.7174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3208    0.5929    1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5509   -1.5722    1.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2857   -0.0600   -0.7512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0349   -1.0976   -1.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1547   -0.9312   -2.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8348   -2.1394   -2.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5455    0.2227   -2.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9126   -0.0874   -1.3723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3081   -1.4429   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1909    0.9144   -0.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    2.0626   -1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930    1.7424   -2.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742    1.0071   -2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156    1.4917    2.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240   -1.4519   -4.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    0.1954   -4.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920   -0.2857   -4.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   -0.1803   -3.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123    0.9587   -3.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952   -1.7708   -2.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3498    0.5775   -1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5198   -1.1186    2.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0587   -1.1449   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6611   -0.7188    2.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7979   -1.5706    1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2968    0.1153    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6495   -2.8234   -1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6215   -4.3779   -0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9572   -3.2282   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1668    2.2707   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.9204    2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5661    1.1619    2.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5194    3.0877    1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078    3.1070   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556    0.1585    4.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838    1.4001    4.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348   -0.3184    2.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -0.8872    2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    1.8402    1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6763    1.7598    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4477   -0.8441    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1089    0.6993    2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3769    0.4149    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1902    1.6286    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2888    0.2352    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9366   -1.6430    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7303    0.9317   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1885   -2.6898   -3.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0474   -2.8552   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7761   -1.9267   -3.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0254    0.1835   -2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1245   -2.1863   -1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5500   -1.5978   -2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8586   -1.7374   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 10 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 19 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 26 30  1  0
 30 31  1  6
 30 32  1  0
  5 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  6
 42 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 45 50  1  0
 50 51  1  0
 50 52  1  0
 14  3  1  0
 30 17  1  0
 52 40  1  0
 38  4  1  0
 14  8  1  0
 32  9  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  7 56  1  0
 12 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 15 61  1  6
 16 62  1  0
 17 63  1  6
 20 64  1  0
 21 65  1  6
 23 66  1  0
 23 67  1  0
 23 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 31 76  1  0
 35 77  1  1
 36 78  1  0
 37 79  1  0
 37 80  1  0
 38 81  1  1
 40 82  1  1
 41 83  1  0
 41 84  1  0
 43 85  1  0
 43 86  1  0
 43 87  1  0
 44 88  1  0
 45 89  1  1
 48 90  1  0
 48 91  1  0
 48 92  1  0
 50 93  1  6
 51 94  1  0
 51 95  1  0
 51 96  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      -2.467   1.284  -2.312  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.003   0.150  -1.547  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.008   0.429  -0.651  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.289   0.751   0.637  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.197   1.030   1.477  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.104   0.981   1.029  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.167   1.250   1.845  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.362   0.648  -0.287  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.666   0.586  -0.770  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.938   0.256  -2.068  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.888  -0.023  -2.919  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.133  -0.383  -4.325  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.578   0.041  -2.428  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.304   0.375  -1.119  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.322   0.196  -2.559  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.456  -1.071  -3.179  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.355   0.258  -1.492  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.519  -0.930  -0.810  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.983  -0.676   0.452  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.095  -1.179   1.418  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.312  -1.379   0.639  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.864  -1.210   1.890  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.192  -0.859   1.784  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.099  -2.780   0.521  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.878  -3.289  -0.496  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.066   0.800   0.635  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.223   1.331   0.111  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.752   1.305   2.001  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.603   2.708   1.891  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.956   1.225  -0.369  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.086   2.540  -0.734  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.682   0.870   0.112  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.510   1.396   2.865  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.236   2.193   3.469  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.690   0.840   3.562  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.491   1.822   4.125  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.461   0.006   2.577  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.629   0.789   1.218  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.626   0.094   0.601  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.851   0.760   0.512  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.905   0.110   1.367  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.182  -0.238   0.717  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.321   0.593   1.335  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.551  -1.572   1.020  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.286  -0.060  -0.751  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.035  -1.098  -1.317  0.00  0.00           O+0
HETATM   47  C   UNK     0      -9.155  -0.931  -2.107  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.835  -2.139  -2.630  0.00  0.00           C+0
HETATM   49  O   UNK     0      -9.546   0.223  -2.348  0.00  0.00           O+0
HETATM   50  C   UNK     0      -5.913  -0.087  -1.372  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.308  -1.443  -1.321  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.191   0.914  -0.789  0.00  0.00           O+0
HETATM   53  H   UNK     0      -2.832   2.063  -1.579  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.593   1.742  -2.811  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.274   1.007  -2.999  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.216   1.492   2.799  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.424  -1.452  -4.372  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.965   0.195  -4.788  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.192  -0.286  -4.912  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.227  -0.180  -3.096  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.512   0.959  -3.368  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.695  -1.771  -2.547  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.350   0.578  -1.850  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.520  -1.119   2.304  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.059  -1.145  -0.126  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.661  -0.719   2.793  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.798  -1.571   1.168  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.297   0.115   1.281  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.649  -2.823  -1.485  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.622  -4.378  -0.596  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.957  -3.228  -0.321  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.167   2.271  -0.142  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.827   0.920   2.423  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.566   1.162   2.723  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.519   3.088   1.716  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.408   3.107  -0.298  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.356   0.159   4.368  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.984   1.400   4.878  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.435  -0.318   2.943  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.877  -0.887   2.289  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.875   1.840   1.501  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.676   1.760   0.964  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.448  -0.844   1.768  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.109   0.699   2.298  0.00  0.00           H+0
HETATM   85  H   UNK     0      -8.377   0.415   2.410  0.00  0.00           H+0
HETATM   86  H   UNK     0      -8.190   1.629   1.022  0.00  0.00           H+0
HETATM   87  H   UNK     0      -9.289   0.235   0.875  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.937  -1.643   1.913  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.730   0.932  -1.034  0.00  0.00           H+0
HETATM   90  H   UNK     0      -9.188  -2.690  -3.356  0.00  0.00           H+0
HETATM   91  H   UNK     0     -10.047  -2.855  -1.812  0.00  0.00           H+0
HETATM   92  H   UNK     0     -10.776  -1.927  -3.146  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.025   0.184  -2.460  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.125  -2.186  -1.539  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.550  -1.598  -2.114  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.859  -1.737  -0.376  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5   38                                                  
CONECT    5    4    6   33                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   56                                                       
CONECT    8    6    9   14                                                  
CONECT    9    8   10   32                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   57   58   59                                             
CONECT   13   11   14   60                                                  
CONECT   14   13    3    8                                                  
CONECT   15   10   16   17   61                                             
CONECT   16   15   62                                                       
CONECT   17   15   18   30   63                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21   26                                             
CONECT   20   19   64                                                       
CONECT   21   19   22   24   65                                             
CONECT   22   21   23                                                       
CONECT   23   22   66   67   68                                             
CONECT   24   21   25                                                       
CONECT   25   24   69   70   71                                             
CONECT   26   19   27   28   30                                             
CONECT   27   26   72                                                       
CONECT   28   26   29   73   74                                             
CONECT   29   28   75                                                       
CONECT   30   26   31   32   17                                             
CONECT   31   30   76                                                       
CONECT   32   30    9                                                       
CONECT   33    5   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   77                                             
CONECT   36   35   78                                                       
CONECT   37   35   38   79   80                                             
CONECT   38   37   39    4   81                                             
CONECT   39   38   40                                                       
CONECT   40   39   41   52   82                                             
CONECT   41   40   42   83   84                                             
CONECT   42   41   43   44   45                                             
CONECT   43   42   85   86   87                                             
CONECT   44   42   88                                                       
CONECT   45   42   46   50   89                                             
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47   90   91   92                                             
CONECT   49   47                                                            
CONECT   50   45   51   52   93                                             
CONECT   51   50   94   95   96                                             
CONECT   52   50   40                                                       
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    7                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   31                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   37                                                            
CONECT   81   38                                                            
CONECT   82   40                                                            
CONECT   83   41                                                            
CONECT   84   41                                                            
CONECT   85   43                                                            
CONECT   86   43                                                            
CONECT   87   43                                                            
CONECT   88   44                                                            
CONECT   89   45                                                            
CONECT   90   48                                                            
CONECT   91   48                                                            
CONECT   92   48                                                            
CONECT   93   50                                                            
CONECT   94   51                                                            
CONECT   95   51                                                            
CONECT   96   51                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  202    0
END

RDKit          3D

96101  0  0  0  0  0  0  0  0999 V2000
   -2.4667    1.2835   -2.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028    0.1495   -1.5468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077    0.4292   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886    0.7513    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972    1.0302    1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039    0.9807    1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    1.2501    1.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623    0.6482   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.5859   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    0.2559   -2.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881   -0.0225   -2.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334   -0.3827   -4.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775    0.0413   -2.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    0.3745   -1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220    0.1962   -2.5595 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4562   -1.0707   -3.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3547    0.2577   -1.4923 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5194   -0.9302   -0.8097 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832   -0.6755    0.4516 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0949   -1.1793    1.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3124   -1.3792    0.6393 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8640   -1.2098    1.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1921   -0.8594    1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992   -2.7800    0.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779   -3.2885   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    0.7999    0.6346 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2230    1.3315    0.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7516    1.3054    2.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033    2.7079    1.8913 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561    1.2252   -0.3691 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0856    2.5400   -0.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821    0.8703    0.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099    1.3959    2.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361    2.1927    3.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    0.8403    3.5618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4906    1.8221    4.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614    0.0059    2.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287    0.7894    1.2178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6260    0.0943    0.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8510    0.7595    0.5117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9049    0.1097    1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1816   -0.2384    0.7174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3208    0.5929    1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5509   -1.5722    1.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2857   -0.0600   -0.7512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0349   -1.0976   -1.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1547   -0.9312   -2.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8348   -2.1394   -2.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5455    0.2227   -2.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9126   -0.0874   -1.3723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3081   -1.4429   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1909    0.9144   -0.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    2.0626   -1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930    1.7424   -2.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742    1.0071   -2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156    1.4917    2.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240   -1.4519   -4.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    0.1954   -4.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920   -0.2857   -4.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   -0.1803   -3.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123    0.9587   -3.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952   -1.7708   -2.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3498    0.5775   -1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5198   -1.1186    2.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0587   -1.1449   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6611   -0.7188    2.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7979   -1.5706    1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2968    0.1153    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6495   -2.8234   -1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6215   -4.3779   -0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9572   -3.2282   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1668    2.2707   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.9204    2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5661    1.1619    2.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5194    3.0877    1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078    3.1070   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556    0.1585    4.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838    1.4001    4.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348   -0.3184    2.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -0.8872    2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    1.8402    1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6763    1.7598    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4477   -0.8441    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1089    0.6993    2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3769    0.4149    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1902    1.6286    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2888    0.2352    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9366   -1.6430    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7303    0.9317   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1885   -2.6898   -3.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0474   -2.8552   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7761   -1.9267   -3.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0254    0.1835   -2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1245   -2.1863   -1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5500   -1.5978   -2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8586   -1.7374   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
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  5 33  1  0
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 45 50  1  0
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 50 52  1  0
 14  3  1  0
 30 17  1  0
 52 40  1  0
 38  4  1  0
 14  8  1  0
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  1 53  1  0
  1 54  1  0
  1 55  1  0
  7 56  1  0
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 51 96  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
6-{[(4R,5S,6R,8S,9S,16S,18S)-6-(dimethoxymethyl)-4,5,6,9,18,21-hexahydroxy-5-(hydroxymethyl)-14-methoxy-11-methyl-19-oxo-3,7-dioxapentacyclo[11.8.0.0,.0,.0,]henicosa-1(21),2(10),11,13,15(20)-pentaen-16-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetic acid	Generator

Chemical Formula

C₃₄H₄₄O₁₈

Average Mass

740.7080 Da

Monoisotopic Mass

740.25276 Da

IUPAC Name

(2S,3R,4S,6S)-6-{[(4R,5S,6R,8S,9S,16S,18S)-6-(dimethoxymethyl)-4,5,6,9,18,21-hexahydroxy-5-(hydroxymethyl)-14-methoxy-11-methyl-19-oxo-3,7-dioxapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1,10,12,14,20-pentaen-16-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(OC)[C@]1(O)O[C@H]2[C@@H](O)C3=C(C)C=C4C(OC)=C5[C@H](C[C@H](O)C(=O)C5=C(O)C4=C3O[C@@]2(O)[C@@]1(O)CO)OC1CC(C)(O)C(OC(C)=O)C(C)O1

InChI Identifier

InChI=1S/C34H44O18/c1-12-8-15-20(27-19(12)25(40)29-33(43,51-27)32(42,11-35)34(44,52-29)30(46-6)47-7)24(39)22-21(26(15)45-5)17(9-16(37)23(22)38)50-18-10-31(4,41)28(13(2)48-18)49-14(3)36/h8,13,16-18,25,28-30,35,37,39-44H,9-11H2,1-7H3/t13?,16-,17-,18?,25-,28?,29-,31?,32-,33+,34-/m0/s1

InChI Key

CQPUGZMZSAGHEF-LHMOPZDRSA-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
Streptomyces	NPAtlas	15745111

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.43	ALOGPS
logP	0.076	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	8.14	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	269.82 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	171.34 m³·mol⁻¹	ChemAxon
Polarizability	74.17 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA004386

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445085

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584306

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Trioxacarcin E (NP0005728)

MOL for NP0005728 (Trioxacarcin E)

3D MOL for NP0005728 (Trioxacarcin E)

3D SDF for NP0005728 (Trioxacarcin E)

3D-SDF for NP0005728 (Trioxacarcin E)

PDB for NP0005728 (Trioxacarcin E)

3D PDB for NP0005728 (Trioxacarcin E)

SMILES for NP0005728 (Trioxacarcin E)

INCHI for NP0005728 (Trioxacarcin E)

Structure for NP0005728 (Trioxacarcin E)

3D Structure for NP0005728 (Trioxacarcin E)