NP-MRD: Showing NP-Card for javanicoside K (NP0027784)

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Record Information

Version

2.0

Created at

2021-06-19 19:50:57 UTC

Updated at

2021-06-29 23:54:07 UTC

NP-MRD ID

NP0027784

Secondary Accession Numbers

None

Natural Product Identification

Common Name

javanicoside K

Provided By

JEOL Database JEOL Logo

Description

javanicoside K is found in Brucea amarissima and Brucea amarissima (Lour.) Desv.ex B.A.Gomes. javanicoside K was first documented in 2004 (Kim, I. H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121503D          

 99104  0  0  0  0            999 V2000
    2.7378    5.9359   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265    4.6702   -1.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    3.6636   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    3.8063    0.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    2.3295   -1.0717 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2302    2.1500   -2.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266    1.4937   -3.1353 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1331    1.0941   -2.0319 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3574    2.3115   -1.1280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4791    2.2948    0.1348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2119    3.5034    0.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555    3.4746    2.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856    2.5120    2.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191    4.7528    2.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    6.0032    2.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416    6.2668    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    7.2564    3.1116 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6068    7.0164    4.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829    8.0625    2.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053    8.0856    3.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467    2.2086   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505    2.8645    0.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089    1.2728   -1.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491    1.1013   -2.4143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8492   -0.1765   -3.0932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4942   -1.4388   -2.2725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1647   -2.7221   -2.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269   -2.6340   -3.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -3.9238   -2.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800   -4.1389   -1.8560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5280   -5.0618   -0.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177   -6.1317   -0.7188 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7115   -5.6315   -0.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861   -6.6861   -0.2915 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0714   -6.0758   -0.0353 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1076   -7.0421   -0.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -7.6795    0.8204 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2469   -8.7548    0.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086   -8.2394    0.5493 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5217   -9.0763    1.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927   -7.1026    0.3634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3672   -7.6600    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544   -2.8482   -1.2660 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7763   -3.0463   -1.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702   -1.5655   -2.1151 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7197   -1.7542   -3.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481   -0.2541   -1.3262 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0125   -0.2244   -0.7917 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9312   -0.6754   -1.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    1.1571   -0.2600 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0892    1.2459    1.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065    6.6681   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597    6.2568   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8245    5.8874   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2768    1.4266    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7207    5.4635    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238    7.9696    5.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293    6.4264    4.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275    6.5096    5.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843    8.3922    1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581    8.9794    2.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946    7.4825    2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957    7.5391    3.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737    1.9481   -3.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -0.2410   -4.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400   -0.0942   -3.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168   -1.2856   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9606   -3.6228   -3.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2181   -2.0943   -2.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705   -2.1179   -4.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059   -4.8268   -2.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034   -4.5898   -2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451   -6.6349   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -7.2135   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -5.6269    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679   -5.2720   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8117   -7.8469    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -7.1766    1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   -9.4202    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217   -8.8939   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292   -9.2639    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2376   -6.5755    1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480   -6.8915   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158   -2.6968   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884   -3.8908   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814   -0.9503   -4.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -2.6650   -4.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057   -1.8428   -3.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483   -0.2900   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844   -0.9250    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947   -1.6559   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643    1.1977   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5815    2.0085    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 39  1  0  0  0  0
 39 41  1  0  0  0  0
 41 32  1  0  0  0  0
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M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
    2.7378    5.9359   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265    4.6702   -1.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    3.6636   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    3.8063    0.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    2.3295   -1.0717 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2302    2.1500   -2.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266    1.4937   -3.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331    1.0941   -2.0319 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3574    2.3115   -1.1280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4791    2.2948    0.1348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2119    3.5034    0.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9856    2.5120    2.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0927   -7.1026    0.3634 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3544   -2.8482   -1.2660 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7763   -3.0463   -1.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702   -1.5655   -2.1151 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7197   -1.7542   -3.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192121503D          

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 15 17  1  0  0  0  0
 10  9  1  0  0  0  0
 43 44  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  2  0  0  0  0
 15 16  1  0  0  0  0
 47  8  1  0  0  0  0
 35 36  1  0  0  0  0
 17 20  1  1  0  0  0
 30 29  1  0  0  0  0
 17 19  1  0  0  0  0
 37 38  1  0  0  0  0
 34 35  1  0  0  0  0
 38 85  1  0  0  0  0
 37 84  1  1  0  0  0
 32 79  1  6  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 34 80  1  6  0  0  0
 41 88  1  1  0  0  0
 42 89  1  0  0  0  0
 39 86  1  6  0  0  0
 40 87  1  0  0  0  0
 36 83  1  0  0  0  0
 30 78  1  6  0  0  0
 29 77  1  0  0  0  0
 43 90  1  1  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 10 58  1  1  0  0  0
 50 98  1  1  0  0  0
 48 96  1  1  0  0  0
 49 97  1  0  0  0  0
 46 92  1  0  0  0  0
 46 93  1  0  0  0  0
 46 94  1  0  0  0  0
  7 55  1  0  0  0  0
  7 56  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 51 99  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
 14 59  1  0  0  0  0
 44 91  1  0  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 20 69  1  0  0  0  0
 19 66  1  0  0  0  0
 19 67  1  0  0  0  0
 19 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027784

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])C([H])=C(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]4([H])OC(=O)[C@]([H])(OC(=O)C(\[H])=C(/C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]5([H])[C@@]6(OC([H])([H])[C@]45[C@]([H])([C@@]([H])(O[H])[C@]6([H])O[H])[C@@]3(C([H])([H])[H])[C@]2([H])O[H])C(=O)OC([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H48O17/c1-12-7-15(48-29-21(39)20(38)19(37)16(10-35)49-29)26(41)32(5)14(12)9-17-33-11-47-34(30(44)46-6,27(42)22(40)24(32)33)25(33)23(28(43)50-17)51-18(36)8-13(2)31(3,4)45/h7-8,14-17,19-27,29,35,37-42,45H,9-11H2,1-6H3/b13-8+/t14-,15-,16-,17+,19-,20+,21-,22+,23+,24+,25+,26+,27-,29-,32-,33+,34-/m0/s1

> <INCHI_KEY>
IGJZDFGUTCEARG-UVFCWHNDSA-N

> <FORMULA>
C34H48O17

> <MOLECULAR_WEIGHT>
728.741

> <EXACT_MASS>
728.289150086

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
73.45305148857477

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-3-{[(2E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy}-9,13-dimethyl-4-oxo-11-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0^{1,6}.0^{2,17}.0^{8,13}]nonadec-9-ene-17-carboxylate

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
-2.927833713

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.685200595947826

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.08590779980333

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9408854165878626

> <JCHEM_POLAR_SURFACE_AREA>
268.42999999999995

> <JCHEM_REFRACTIVITY>
168.29980000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-3-{[(2E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy}-9,13-dimethyl-4-oxo-11-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0^{1,6}.0^{2,17}.0^{8,13}]nonadec-9-ene-17-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
    2.7378    5.9359   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265    4.6702   -1.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    3.6636   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    3.8063    0.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    2.3295   -1.0717 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2302    2.1500   -2.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266    1.4937   -3.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331    1.0941   -2.0319 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3574    2.3115   -1.1280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4791    2.2948    0.1348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2119    3.5034    0.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555    3.4746    2.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856    2.5120    2.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191    4.7528    2.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    6.0032    2.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416    6.2668    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    7.2564    3.1116 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6068    7.0164    4.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829    8.0625    2.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053    8.0856    3.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467    2.2086   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505    2.8645    0.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089    1.2728   -1.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491    1.1013   -2.4143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8492   -0.1765   -3.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942   -1.4388   -2.2725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1647   -2.7221   -2.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269   -2.6340   -3.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -3.9238   -2.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800   -4.1389   -1.8560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5280   -5.0618   -0.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177   -6.1317   -0.7188 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7115   -5.6315   -0.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861   -6.6861   -0.2915 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0714   -6.0758   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076   -7.0421   -0.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -7.6795    0.8204 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2469   -8.7548    0.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086   -8.2394    0.5493 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5217   -9.0763    1.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927   -7.1026    0.3634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3672   -7.6600    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544   -2.8482   -1.2660 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7763   -3.0463   -1.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702   -1.5655   -2.1151 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7197   -1.7542   -3.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481   -0.2541   -1.3262 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0125   -0.2244   -0.7917 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9312   -0.6754   -1.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    1.1571   -0.2600 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0892    1.2459    1.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065    6.6681   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597    6.2568   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8245    5.8874   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437    0.6823   -3.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931    2.2211   -3.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    3.2162   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1828    4.5762    3.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556    7.1727    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7207    5.4635    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238    7.9696    5.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293    6.4264    4.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275    6.5096    5.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843    8.3922    1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581    8.9794    2.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946    7.4825    2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5737    1.9481   -3.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -0.2410   -4.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400   -0.0942   -3.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9606   -3.6228   -3.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2181   -2.0943   -2.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705   -2.1179   -4.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059   -4.8268   -2.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034   -4.5898   -2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451   -6.6349   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -7.2135   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2679   -5.2720   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8117   -7.8469    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -7.1766    1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   -9.4202    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217   -8.8939   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292   -9.2639    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2376   -6.5755    1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0158   -2.6968   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884   -3.8908   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814   -0.9503   -4.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8057   -1.8428   -3.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483   -0.2900   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844   -0.9250    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5815    2.0085    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 39  1  0
 39 41  1  0
 41 32  1  0
 32 33  1  0
 47 48  1  0
  8  9  1  0
  9  5  1  0
  5 50  1  0
 50 48  1  0
 30 43  1  0
 48 49  1  0
 29 27  2  0
 10 11  1  0
 27 26  1  0
  9 57  1  6
 45 43  1  0
 24 70  1  6
 45 26  1  0
 45 46  1  6
 33 34  1  0
  5  6  1  0
 34 37  1  0
  8  7  1  6
 27 28  1  0
 45 47  1  0
 26 73  1  1
 26 25  1  0
  5  3  1  1
 25 24  1  0
 50 51  1  0
  8 24  1  0
 47 95  1  1
 32 31  1  0
  3  2  1  0
  2  1  1  0
 41 42  1  0
  3  4  2  0
  6  7  1  0
 39 40  1  0
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 24 23  1  0
 12 13  2  0
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 23 21  1  0
 21 10  1  0
 14 15  2  0
 15 17  1  0
 10  9  1  0
 43 44  1  0
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 21 22  2  0
 15 16  1  0
 47  8  1  0
 35 36  1  0
 17 20  1  1
 30 29  1  0
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 37 38  1  0
 34 35  1  0
 38 85  1  0
 37 84  1  1
 32 79  1  6
 35 81  1  0
 35 82  1  0
 34 80  1  6
 41 88  1  1
 42 89  1  0
 39 86  1  6
 40 87  1  0
 36 83  1  0
 30 78  1  6
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 43 90  1  1
 25 71  1  0
 25 72  1  0
 10 58  1  1
 50 98  1  1
 48 96  1  1
 49 97  1  0
 46 92  1  0
 46 93  1  0
 46 94  1  0
  7 55  1  0
  7 56  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 51 99  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
 14 59  1  0
 44 91  1  0
 18 63  1  0
 18 64  1  0
 18 65  1  0
 16 60  1  0
 16 61  1  0
 16 62  1  0
 20 69  1  0
 19 66  1  0
 19 67  1  0
 19 68  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.738   5.936  -1.027  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.227   4.670  -1.444  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.424   3.664  -0.545  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.945   3.806   0.558  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.875   2.329  -1.072  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.230   2.150  -2.467  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.127   1.494  -3.135  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.133   1.094  -2.032  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.357   2.312  -1.128  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.479   2.295   0.135  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.212   3.503   0.853  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.556   3.475   2.163  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.986   2.512   2.778  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.219   4.753   2.826  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.383   6.003   2.341  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.042   6.267   1.002  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.049   7.256   3.112  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.607   7.016   4.524  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.083   8.063   2.314  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.105   8.086   3.274  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.947   2.209  -0.293  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.850   2.865   0.212  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.209   1.273  -1.246  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.349   1.101  -2.414  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.849  -0.177  -3.093  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.494  -1.439  -2.272  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.165  -2.722  -2.752  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.527  -2.634  -3.386  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.598  -3.924  -2.537  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.280  -4.139  -1.856  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.528  -5.062  -0.785  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.418  -6.132  -0.719  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.712  -5.632  -0.374  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.686  -6.686  -0.292  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.071  -6.076  -0.035  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.108  -7.042  -0.162  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.306  -7.680   0.820  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.247  -8.755   0.900  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.909  -8.239   0.549  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.522  -9.076   1.649  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.093  -7.103   0.363  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.367  -7.660   0.009  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.354  -2.848  -1.266  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.776  -3.046  -1.154  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.070  -1.565  -2.115  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.720  -1.754  -3.518  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.548  -0.254  -1.326  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.013  -0.224  -0.792  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.931  -0.675  -1.777  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.468   1.157  -0.260  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.089   1.246   1.121  0.00  0.00           O+0
HETATM   52  H   UNK     0       2.506   6.668  -1.806  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.260   6.257  -0.098  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.825   5.887  -0.907  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.544   0.682  -3.725  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.693   2.221  -3.831  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.045   3.216  -1.680  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.277   1.427   0.766  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.183   4.576   3.818  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.656   7.173   1.030  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.284   6.393   0.223  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.721   5.463   0.703  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.824   7.970   5.021  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.529   6.426   4.506  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.128   6.510   5.161  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.684   8.392   1.348  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.358   8.979   2.849  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.995   7.482   2.135  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.796   7.539   3.688  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.574   1.948  -3.075  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.469  -0.241  -4.117  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.940  -0.094  -3.180  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.917  -1.286  -1.267  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.961  -3.623  -3.571  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.218  -2.094  -2.730  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.470  -2.118  -4.349  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.106  -4.827  -2.868  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.403  -4.590  -2.588  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.445  -6.635  -1.695  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.731  -7.213  -1.254  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.125  -5.627   0.963  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.268  -5.272  -0.753  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.812  -7.847   0.316  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.310  -7.177   1.796  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.823  -9.420   1.483  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.922  -8.894  -0.331  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.429  -9.264   1.509  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.238  -6.575   1.315  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.948  -6.891  -0.164  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.016  -2.697  -0.243  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.888  -3.891  -0.664  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.481  -0.950  -4.213  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.368  -2.665  -4.013  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.806  -1.843  -3.483  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.048  -0.290  -0.403  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.084  -0.925   0.051  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.895  -1.656  -1.719  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.564   1.198  -0.301  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.582   2.009   1.495  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    9   50    6    3                                             
CONECT    6    5    7                                                       
CONECT    7    8    6   55   56                                             
CONECT    8    9    7   24   47                                             
CONECT    9    8    5   57   10                                             
CONECT   10   11   21    9   58                                             
CONECT   11   10   12                                                       
CONECT   12   11   14   13                                                  
CONECT   13   12                                                            
CONECT   14   12   15   59                                                  
CONECT   15   14   17   16                                                  
CONECT   16   15   60   61   62                                             
CONECT   17   15   18   20   19                                             
CONECT   18   17   63   64   65                                             
CONECT   19   17   66   67   68                                             
CONECT   20   17   69                                                       
CONECT   21   23   10   22                                                  
CONECT   22   21                                                            
CONECT   23   24   21                                                       
CONECT   24   70   25    8   23                                             
CONECT   25   26   24   71   72                                             
CONECT   26   27   45   73   25                                             
CONECT   27   29   26   28                                                  
CONECT   28   27   74   75   76                                             
CONECT   29   27   30   77                                                  
CONECT   30   43   31   29   78                                             
CONECT   31   32   30                                                       
CONECT   32   41   33   31   79                                             
CONECT   33   32   34                                                       
CONECT   34   33   37   35   80                                             
CONECT   35   36   34   81   82                                             
CONECT   36   35   83                                                       
CONECT   37   39   34   38   84                                             
CONECT   38   37   85                                                       
CONECT   39   37   41   40   86                                             
CONECT   40   39   87                                                       
CONECT   41   39   32   42   88                                             
CONECT   42   41   89                                                       
CONECT   43   30   45   44   90                                             
CONECT   44   43   91                                                       
CONECT   45   43   26   46   47                                             
CONECT   46   45   92   93   94                                             
CONECT   47   48   45   95    8                                             
CONECT   48   47   50   49   96                                             
CONECT   49   48   97                                                       
CONECT   50    5   48   51   98                                             
CONECT   51   50   99                                                       
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   14                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   19                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   32                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   39                                                            
CONECT   87   40                                                            
CONECT   88   41                                                            
CONECT   89   42                                                            
CONECT   90   43                                                            
CONECT   91   44                                                            
CONECT   92   46                                                            
CONECT   93   46                                                            
CONECT   94   46                                                            
CONECT   95   47                                                            
CONECT   96   48                                                            
CONECT   97   49                                                            
CONECT   98   50                                                            
CONECT   99   51                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  208    0
END

RDKit          3D

99104  0  0  0  0  0  0  0  0999 V2000
    2.7378    5.9359   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265    4.6702   -1.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    3.6636   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    3.8063    0.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    2.3295   -1.0717 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2302    2.1500   -2.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266    1.4937   -3.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331    1.0941   -2.0319 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3574    2.3115   -1.1280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4791    2.2948    0.1348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2119    3.5034    0.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555    3.4746    2.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856    2.5120    2.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191    4.7528    2.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    6.0032    2.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416    6.2668    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    7.2564    3.1116 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6068    7.0164    4.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829    8.0625    2.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053    8.0856    3.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467    2.2086   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505    2.8645    0.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089    1.2728   -1.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491    1.1013   -2.4143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8492   -0.1765   -3.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942   -1.4388   -2.2725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1647   -2.7221   -2.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269   -2.6340   -3.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -3.9238   -2.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800   -4.1389   -1.8560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5280   -5.0618   -0.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177   -6.1317   -0.7188 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7115   -5.6315   -0.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861   -6.6861   -0.2915 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0714   -6.0758   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076   -7.0421   -0.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -7.6795    0.8204 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2469   -8.7548    0.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086   -8.2394    0.5493 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5217   -9.0763    1.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927   -7.1026    0.3634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3672   -7.6600    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544   -2.8482   -1.2660 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7763   -3.0463   -1.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702   -1.5655   -2.1151 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7197   -1.7542   -3.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481   -0.2541   -1.3262 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0125   -0.2244   -0.7917 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9312   -0.6754   -1.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    1.1571   -0.2600 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0892    1.2459    1.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065    6.6681   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597    6.2568   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8245    5.8874   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437    0.6823   -3.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931    2.2211   -3.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    3.2162   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768    1.4266    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828    4.5762    3.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556    7.1727    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2839    6.3933    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207    5.4635    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238    7.9696    5.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293    6.4264    4.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275    6.5096    5.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843    8.3922    1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581    8.9794    2.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946    7.4825    2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957    7.5391    3.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737    1.9481   -3.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -0.2410   -4.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400   -0.0942   -3.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168   -1.2856   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9606   -3.6228   -3.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2181   -2.0943   -2.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705   -2.1179   -4.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059   -4.8268   -2.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034   -4.5898   -2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451   -6.6349   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -7.2135   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -5.6269    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679   -5.2720   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8117   -7.8469    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -7.1766    1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   -9.4202    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217   -8.8939   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292   -9.2639    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2376   -6.5755    1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480   -6.8915   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158   -2.6968   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884   -3.8908   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814   -0.9503   -4.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -2.6650   -4.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057   -1.8428   -3.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483   -0.2900   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844   -0.9250    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947   -1.6559   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643    1.1977   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5815    2.0085    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 39  1  0
 39 41  1  0
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 32 33  1  0
 47 48  1  0
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  9  5  1  0
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  5  6  1  0
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  8  7  1  6
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  7 55  1  0
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  1 52  1  0
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 14 59  1  0
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 18 63  1  0
 18 64  1  0
 18 65  1  0
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 16 62  1  0
 20 69  1  0
 19 66  1  0
 19 67  1  0
 19 68  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₈O₁₇

Average Mass

728.7410 Da

Monoisotopic Mass

728.28915 Da

IUPAC Name

methyl (1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-3-{[(2E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy}-9,13-dimethyl-4-oxo-11-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0^{1,6}.0^{2,17}.0^{8,13}]nonadec-9-ene-17-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])C([H])=C(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]4([H])OC(=O)[C@]([H])(OC(=O)C(\[H])=C(/C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]5([H])[C@@]6(OC([H])([H])[C@]45[C@]([H])([C@@]([H])(O[H])[C@]6([H])O[H])[C@@]3(C([H])([H])[H])[C@]2([H])O[H])C(=O)OC([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C34H48O17/c1-12-7-15(48-29-21(39)20(38)19(37)16(10-35)49-29)26(41)32(5)14(12)9-17-33-11-47-34(30(44)46-6,27(42)22(40)24(32)33)25(33)23(28(43)50-17)51-18(36)8-13(2)31(3,4)45/h7-8,14-17,19-27,29,35,37-42,45H,9-11H2,1-6H3/b13-8+/t14-,15-,16-,17+,19-,20+,21-,22+,23+,24+,25+,26+,27-,29-,32-,33+,34-/m0/s1

InChI Key

IGJZDFGUTCEARG-UVFCWHNDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Brucea amarissima	JEOL database	Kim, I. H., et al, Phytochemistry 65, 3167 (2004)
Brucea amarissima (Lour.) Desv.ex B.A.Gomes	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.12	ALOGPS
logP	-2.9	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	268.43 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	168.3 m³·mol⁻¹	ChemAxon
Polarizability	73.45 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

Not Available

References

General References

Kim, I. H., et al. (2004). Kim, I. H., et al, Phytochemistry 65, 3167 (2004). Phytochem..

Showing NP-Card for javanicoside K (NP0027784)

MOL for NP0027784 (javanicoside K)

3D MOL for NP0027784 (javanicoside K)

3D SDF for NP0027784 (javanicoside K)

3D-SDF for NP0027784 (javanicoside K)

PDB for NP0027784 (javanicoside K)

3D PDB for NP0027784 (javanicoside K)

SMILES for NP0027784 (javanicoside K)

INCHI for NP0027784 (javanicoside K)

Structure for NP0027784 (javanicoside K)

3D Structure for NP0027784 (javanicoside K)