NP-MRD: Showing NP-Card for brujavanone F (NP0041980)

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Record Information

Version

2.0

Created at

2021-06-20 23:45:36 UTC

Updated at

2021-06-30 00:16:49 UTC

NP-MRD ID

NP0041980

Secondary Accession Numbers

None

Natural Product Identification

Common Name

brujavanone F

Provided By

JEOL Database JEOL Logo

Description

brujavanone F is found in Brucea javanica. brujavanone F was first documented in 2013 (Dong, S.-H., et al.). Based on a literature review very few articles have been published on (1R,2S,7R,9R,10R,14S,15S,17R)-17-hydroxy-14-[(2R,3S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,11-dien-9-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101453D          

 94 98  0  0  0  0            999 V2000
   -2.3015    1.2072   -4.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    0.4993   -4.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    0.9421   -4.3803 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3261    0.6278   -5.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -0.2721   -5.7532 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2546   -0.0221   -7.0499 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3395   -0.1921   -8.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5249   -0.9099   -7.2496 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1601   -0.5641   -8.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533   -2.4020   -7.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4288   -0.5790   -6.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767   -1.2555   -6.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799    0.0081   -4.4514 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0168    0.2076   -3.4915 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4165    0.9573   -2.2052 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6017    0.2854   -1.4807 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4840    0.8641   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643    1.3826    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485    1.1365   -1.0718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4785   -0.1491   -0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256    2.3816   -1.2761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3238    2.8120   -0.0292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6654    2.3415   -0.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532    2.3386    1.3465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3415    3.0764    2.6431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0286    4.5904    2.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    2.9900    2.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819    2.7796    3.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600    2.6319    5.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7070    2.5235    6.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305    2.6757    5.2787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0407    1.6211    6.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386    4.0548    5.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844    2.3013    3.9003 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7598    2.2637    3.9063 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3213    1.5776    2.6498 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8837    0.1946    2.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   -0.6990    3.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444   -2.0768    3.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894   -0.4324    3.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208    2.2251    1.3212 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5234    3.5955    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813    0.8534   -4.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118    1.0156   -5.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    2.2812   -4.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828    2.0293   -4.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348   -1.2832   -5.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533    1.0347   -7.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174    0.2564   -7.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0311   -1.1933   -8.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581   -0.7036   -9.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109    0.4740   -8.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -3.0294   -7.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709   -2.7233   -6.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301   -2.6275   -7.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444   -2.3354   -6.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2199   -0.9049   -5.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2839   -1.0200   -7.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355   -0.8132   -4.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747    0.9267   -4.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231   -0.7831   -3.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7619    1.9591   -2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529    0.5644   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249   -0.8061   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    0.9112    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -0.2786   -1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260   -0.1657    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -1.0431   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    3.2234   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093    2.2329   -2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984    3.9021   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6427    1.3723   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316    1.3143    1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383    5.0111    1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    4.8286    3.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190    5.1754    3.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4229    3.1799    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6663    2.7597    3.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651    0.6057    5.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939    1.7679    7.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    1.6704    6.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898    4.1763    6.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461    4.1970    5.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4932    4.8739    5.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983    1.2543    3.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805    3.2667    4.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100    1.6943    4.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    1.6259    2.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9993   -2.3451    2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375   -2.7937    3.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968   -2.1184    3.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897    3.4724    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892    4.1792    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986    4.2148    2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  6  0  0  0
 34 31  1  0  0  0  0
 34 85  1  6  0  0  0
 24 41  1  0  0  0  0
 31 32  1  1  0  0  0
 31 29  1  0  0  0  0
 31 33  1  0  0  0  0
 36 37  1  0  0  0  0
 25 26  1  1  0  0  0
 22 23  1  0  0  0  0
 28 29  1  0  0  0  0
 21 19  1  0  0  0  0
 15 62  1  6  0  0  0
 14 13  1  0  0  0  0
 25 34  1  0  0  0  0
 19 18  1  0  0  0  0
 25 24  1  0  0  0  0
 24 22  1  0  0  0  0
 13  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3 14  1  0  0  0  0
  5  6  1  0  0  0  0
 41 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 17  2  0  0  0  0
  8 10  1  0  0  0  0
  8  6  1  0  0  0  0
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 17 16  1  0  0  0  0
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 21 22  1  0  0  0  0
  5 47  1  1  0  0  0
 34 35  1  0  0  0  0
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  3  2  1  0  0  0  0
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  2  1  1  0  0  0  0
 15 14  1  0  0  0  0
 37 38  1  0  0  0  0
 35 36  1  0  0  0  0
 38 39  1  0  0  0  0
 29 30  2  0  0  0  0
 38 40  2  0  0  0  0
 27 28  2  0  0  0  0
  8 11  1  1  0  0  0
 24 73  1  1  0  0  0
 11 12  1  0  0  0  0
 35 86  1  0  0  0  0
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 22 71  1  1  0  0  0
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M  END

     RDKit          3D

 94 98  0  0  0  0  0  0  0  0999 V2000
   -2.3015    1.2072   -4.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    0.4993   -4.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    0.9421   -4.3803 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3261    0.6278   -5.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -0.2721   -5.7532 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2546   -0.0221   -7.0499 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3395   -0.1921   -8.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5249   -0.9099   -7.2496 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1601   -0.5641   -8.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533   -2.4020   -7.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4288   -0.5790   -6.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767   -1.2555   -6.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799    0.0081   -4.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168    0.2076   -3.4915 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4165    0.9573   -2.2052 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6017    0.2854   -1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4840    0.8641   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643    1.3826    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485    1.1365   -1.0718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4785   -0.1491   -0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256    2.3816   -1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238    2.8120   -0.0292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6654    2.3415   -0.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532    2.3386    1.3465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3415    3.0764    2.6431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0286    4.5904    2.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    2.9900    2.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819    2.7796    3.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600    2.6319    5.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7070    2.5235    6.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305    2.6757    5.2787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0407    1.6211    6.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386    4.0548    5.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844    2.3013    3.9003 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7598    2.2637    3.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    1.5776    2.6498 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8837    0.1946    2.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   -0.6990    3.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444   -2.0768    3.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894   -0.4324    3.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208    2.2251    1.3212 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5234    3.5955    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813    0.8534   -4.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118    1.0156   -5.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    2.2812   -4.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828    2.0293   -4.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348   -1.2832   -5.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533    1.0347   -7.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174    0.2564   -7.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0311   -1.1933   -8.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581   -0.7036   -9.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212101453D          

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M  END
> <DATABASE_ID>
NP0041980

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])([C@]1([H])O[C@@]([H])(OC([H])([H])[H])[C@@]([H])(C1([H])[H])[C@]1([H])C([H])([H])C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]1([H])[C@]3(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]21C([H])([H])[H])C([H])([H])[H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O8/c1-18(35)41-26-16-24-30(2,3)25(37)13-14-32(24,6)27-21(36)17-33(7)20(11-12-23(33)34(26,27)8)19-15-22(42-29(19)39-9)28(38)31(4,5)40-10/h12-14,19-22,24,26-29,36,38H,11,15-17H2,1-10H3/t19-,20-,21+,22+,24-,26+,27+,28-,29+,32-,33-,34+/m0/s1

> <INCHI_KEY>
IYVSJWVKULZCHM-XKZQFNHLSA-N

> <FORMULA>
C34H52O8

> <MOLECULAR_WEIGHT>
588.782

> <EXACT_MASS>
588.366218634

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
66.37264006815717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,7R,9R,10R,14S,15S,17R)-17-hydroxy-14-[(2R,3S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl acetate

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
3.6085456879999995

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.86889066923467

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.063607317026534

> <JCHEM_PKA_STRONGEST_BASIC>
-2.859193875355678

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000001

> <JCHEM_REFRACTIVITY>
159.98000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,7R,9R,10R,14S,15S,17R)-17-hydroxy-14-[(2R,3S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 98  0  0  0  0  0  0  0  0999 V2000
   -2.3015    1.2072   -4.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    0.4993   -4.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    0.9421   -4.3803 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3261    0.6278   -5.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -0.2721   -5.7532 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2546   -0.0221   -7.0499 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3395   -0.1921   -8.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5249   -0.9099   -7.2496 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1601   -0.5641   -8.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533   -2.4020   -7.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4288   -0.5790   -6.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767   -1.2555   -6.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799    0.0081   -4.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168    0.2076   -3.4915 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4165    0.9573   -2.2052 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6017    0.2854   -1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4840    0.8641   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643    1.3826    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485    1.1365   -1.0718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4785   -0.1491   -0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256    2.3816   -1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238    2.8120   -0.0292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6654    2.3415   -0.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532    2.3386    1.3465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3415    3.0764    2.6431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0286    4.5904    2.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    2.9900    2.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819    2.7796    3.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600    2.6319    5.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7070    2.5235    6.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305    2.6757    5.2787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0407    1.6211    6.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386    4.0548    5.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844    2.3013    3.9003 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7598    2.2637    3.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    1.5776    2.6498 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8837    0.1946    2.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   -0.6990    3.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444   -2.0768    3.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894   -0.4324    3.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208    2.2251    1.3212 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5234    3.5955    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813    0.8534   -4.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118    1.0156   -5.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    2.2812   -4.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828    2.0293   -4.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348   -1.2832   -5.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533    1.0347   -7.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174    0.2564   -7.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0311   -1.1933   -8.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581   -0.7036   -9.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109    0.4740   -8.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -3.0294   -7.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709   -2.7233   -6.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301   -2.6275   -7.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444   -2.3354   -6.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2199   -0.9049   -5.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2839   -1.0200   -7.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355   -0.8132   -4.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747    0.9267   -4.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231   -0.7831   -3.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7619    1.9591   -2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529    0.5644   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249   -0.8061   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    0.9112    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -0.2786   -1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260   -0.1657    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -1.0431   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    3.2234   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093    2.2329   -2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984    3.9021   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6427    1.3723   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316    1.3143    1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383    5.0111    1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    4.8286    3.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190    5.1754    3.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4229    3.1799    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6663    2.7597    3.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651    0.6057    5.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939    1.7679    7.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    1.6704    6.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898    4.1763    6.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461    4.1970    5.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4932    4.8739    5.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983    1.2543    3.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805    3.2667    4.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100    1.6943    4.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    1.6259    2.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9993   -2.3451    2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375   -2.7937    3.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968   -2.1184    3.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897    3.4724    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892    4.1792    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986    4.2148    2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 41  1  0
 41 42  1  6
 34 31  1  0
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 24 41  1  0
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  4  3  1  0
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  5  6  1  0
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  8  9  1  0
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  8 10  1  0
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  6  7  1  0
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 15 14  1  0
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 12 56  1  0
 12 57  1  0
 12 58  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.301   1.207  -4.783  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.305   0.499  -4.057  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.006   0.942  -4.380  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.326   0.628  -5.745  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.460  -0.272  -5.753  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.255  -0.022  -7.050  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.339  -0.192  -8.150  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.525  -0.910  -7.250  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.160  -0.564  -8.610  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.153  -2.402  -7.225  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.429  -0.579  -6.177  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.677  -1.256  -6.142  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.180   0.008  -4.451  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.017   0.208  -3.491  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.417   0.957  -2.205  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.602   0.285  -1.481  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.484   0.864  -0.110  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.264   1.383   0.116  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.349   1.137  -1.072  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.479  -0.149  -0.866  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.526   2.382  -1.276  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.324   2.812  -0.029  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.665   2.341  -0.202  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.753   2.339   1.347  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.341   3.076   2.643  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.029   4.590   2.658  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.861   2.990   2.708  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.582   2.780   3.817  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.960   2.632   5.152  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.707   2.523   6.125  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.431   2.676   5.279  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.041   1.621   6.345  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.039   4.055   5.827  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.784   2.301   3.900  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.760   2.264   3.906  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.321   1.578   2.650  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.884   0.195   2.678  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.724  -0.699   3.265  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.144  -2.077   3.169  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.789  -0.432   3.801  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.821   2.225   1.321  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.523   3.595   1.137  0.00  0.00           C+0
HETATM   43  H   UNK     0      -3.281   0.853  -4.450  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.212   1.016  -5.856  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.235   2.281  -4.583  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.083   2.029  -4.260  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.035  -1.283  -5.757  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.553   1.035  -7.066  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.517   0.256  -7.866  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.031  -1.193  -8.822  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.458  -0.704  -9.439  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.511   0.474  -8.620  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.001  -3.029  -7.522  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.871  -2.723  -6.217  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.330  -2.628  -7.911  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.544  -2.335  -6.042  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.220  -0.905  -5.260  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.284  -1.020  -7.019  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.836  -0.813  -4.149  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.775   0.927  -4.526  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.623  -0.783  -3.228  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.762   1.959  -2.510  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.553   0.564  -1.945  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.525  -0.806  -1.448  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.324   0.911   0.571  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.218  -0.279  -1.660  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.026  -0.166   0.078  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.156  -1.043  -0.858  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.119   3.223  -1.563  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.209   2.233  -2.118  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.398   3.902  -0.057  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.643   1.372  -0.283  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.132   1.314   1.468  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.938   5.011   1.653  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.109   4.829   3.195  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.819   5.175   3.144  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.423   3.180   1.797  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.666   2.760   3.796  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.265   0.606   5.999  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.594   1.768   7.281  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.022   1.670   6.602  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.390   4.176   6.860  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.046   4.197   5.837  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.493   4.874   5.266  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.098   1.254   3.748  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.181   3.267   4.014  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.110   1.694   4.773  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.418   1.626   2.686  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.999  -2.345   2.119  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.837  -2.794   3.618  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.197  -2.118   3.712  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.590   3.472   0.908  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.089   4.179   0.319  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.499   4.215   2.032  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3    1                                                       
CONECT    3    4   14    2   46                                             
CONECT    4    5    3                                                       
CONECT    5   13    4    6   47                                             
CONECT    6    5    8    7   48                                             
CONECT    7    6   49                                                       
CONECT    8    9   10    6   11                                             
CONECT    9    8   50   51   52                                             
CONECT   10    8   53   54   55                                             
CONECT   11    8   12                                                       
CONECT   12   11   56   57   58                                             
CONECT   13   14    5   59   60                                             
CONECT   14   13    3   61   15                                             
CONECT   15   62   19   16   14                                             
CONECT   16   17   15   63   64                                             
CONECT   17   18   16   65                                                  
CONECT   18   19   41   17                                                  
CONECT   19   21   18   15   20                                             
CONECT   20   19   66   67   68                                             
CONECT   21   19   22   69   70                                             
CONECT   22   23   24   21   71                                             
CONECT   23   22   72                                                       
CONECT   24   41   25   22   73                                             
CONECT   25   26   34   24   27                                             
CONECT   26   25   74   75   76                                             
CONECT   27   25   28   77                                                  
CONECT   28   29   27   78                                                  
CONECT   29   31   28   30                                                  
CONECT   30   29                                                            
CONECT   31   34   32   29   33                                             
CONECT   32   31   79   80   81                                             
CONECT   33   31   82   83   84                                             
CONECT   34   31   85   25   35                                             
CONECT   35   34   36   86   87                                             
CONECT   36   41   37   35   88                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38   89   90   91                                             
CONECT   40   38                                                            
CONECT   41   36   42   24   18                                             
CONECT   42   41   92   93   94                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    3                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   33                                                            
CONECT   85   34                                                            
CONECT   86   35                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
CONECT   94   42                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  196    0
END

RDKit          3D

94 98  0  0  0  0  0  0  0  0999 V2000
   -2.3015    1.2072   -4.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    0.4993   -4.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    0.9421   -4.3803 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3261    0.6278   -5.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -0.2721   -5.7532 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2546   -0.0221   -7.0499 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3395   -0.1921   -8.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5249   -0.9099   -7.2496 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1601   -0.5641   -8.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533   -2.4020   -7.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4288   -0.5790   -6.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767   -1.2555   -6.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799    0.0081   -4.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168    0.2076   -3.4915 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4165    0.9573   -2.2052 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6017    0.2854   -1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4840    0.8641   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643    1.3826    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485    1.1365   -1.0718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4785   -0.1491   -0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256    2.3816   -1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238    2.8120   -0.0292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6654    2.3415   -0.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532    2.3386    1.3465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3415    3.0764    2.6431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0286    4.5904    2.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    2.9900    2.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819    2.7796    3.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600    2.6319    5.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7070    2.5235    6.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305    2.6757    5.2787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0407    1.6211    6.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386    4.0548    5.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844    2.3013    3.9003 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7598    2.2637    3.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    1.5776    2.6498 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8837    0.1946    2.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   -0.6990    3.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444   -2.0768    3.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894   -0.4324    3.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208    2.2251    1.3212 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5234    3.5955    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813    0.8534   -4.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118    1.0156   -5.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    2.2812   -4.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828    2.0293   -4.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348   -1.2832   -5.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533    1.0347   -7.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174    0.2564   -7.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0311   -1.1933   -8.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581   -0.7036   -9.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109    0.4740   -8.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -3.0294   -7.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709   -2.7233   -6.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301   -2.6275   -7.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444   -2.3354   -6.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2199   -0.9049   -5.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2839   -1.0200   -7.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355   -0.8132   -4.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747    0.9267   -4.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231   -0.7831   -3.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7619    1.9591   -2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3241    0.9112    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -0.2786   -1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36 41  1  0
 41 42  1  6
 34 31  1  0
 34 85  1  6
 24 41  1  0
 31 32  1  1
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 31 33  1  0
 36 37  1  0
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 19 18  1  0
 25 24  1  0
 24 22  1  0
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  3 14  1  0
  5  6  1  0
 41 18  1  0
  8  9  1  0
 18 17  2  0
  8 10  1  0
  8  6  1  0
  6  7  1  0
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 15 19  1  0
 15 16  1  0
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 15 14  1  0
 37 38  1  0
 35 36  1  0
 38 39  1  0
 29 30  2  0
 38 40  2  0
 27 28  2  0
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 20 66  1  0
 20 67  1  0
 20 68  1  0
 42 92  1  0
 42 93  1  0
 42 94  1  0
 32 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 33 84  1  0
 23 72  1  0
 13 59  1  0
 13 60  1  0
  3 46  1  6
  9 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 10 55  1  0
  6 48  1  1
  7 49  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 12 56  1  0
 12 57  1  0
 12 58  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1R,2S,7R,9R,10R,14S,15S,17R)-17-Hydroxy-14-[(2R,3S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-3,11-dien-9-yl acetic acid	Generator

Chemical Formula

C₃₄H₅₂O₈

Average Mass

588.7820 Da

Monoisotopic Mass

588.36622 Da

IUPAC Name

(1R,2S,7R,9R,10R,14S,15S,17R)-17-hydroxy-14-[(2R,3S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])([C@]1([H])O[C@@]([H])(OC([H])([H])[H])[C@@]([H])(C1([H])[H])[C@]1([H])C([H])([H])C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]1([H])[C@]3(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]21C([H])([H])[H])C([H])([H])[H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C34H52O8/c1-18(35)41-26-16-24-30(2,3)25(37)13-14-32(24,6)27-21(36)17-33(7)20(11-12-23(33)34(26,27)8)19-15-22(42-29(19)39-9)28(38)31(4,5)40-10/h12-14,19-22,24,26-29,36,38H,11,15-17H2,1-10H3/t19-,20-,21+,22+,24-,26+,27+,28-,29+,32-,33-,34+/m0/s1

InChI Key

IYVSJWVKULZCHM-XKZQFNHLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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 javanica	JEOL database	Dong, S.-H., et al, Phytochemistry 85, 175 (2013)

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	4.81	ALOGPS
logP	3.61	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	13.06	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	159.98 m³·mol⁻¹	ChemAxon
Polarizability	66.37 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71544784

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dong, S.-H., et al. (2013). Dong, S.-H., et al, Phytochemistry 85, 175 (2013) . Phytochem..

Showing NP-Card for brujavanone F (NP0041980)

MOL for NP0041980 (brujavanone F)

3D MOL for NP0041980 (brujavanone F)

3D SDF for NP0041980 (brujavanone F)

3D-SDF for NP0041980 (brujavanone F)

PDB for NP0041980 (brujavanone F)

3D PDB for NP0041980 (brujavanone F)

SMILES for NP0041980 (brujavanone F)

INCHI for NP0041980 (brujavanone F)

Structure for NP0041980 (brujavanone F)

3D Structure for NP0041980 (brujavanone F)