NP-MRD: Showing NP-Card for (32R,33R,34S)-35-O-phenylacetyl bacteriohopanetetrol (NP0003790)

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Record Information

Version

2.0

Created at

2020-12-09 00:56:36 UTC

Updated at

2021-07-15 16:47:23 UTC

NP-MRD ID

NP0003790

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(32R,33R,34S)-35-O-phenylacetyl bacteriohopanetetrol

Provided By

NPAtlas

Description

(32R,33R,34S)-35-O-phenylacetyl bacteriohopanetetrol is found in Frankia sp. Based on a literature review very few articles have been published on (2S,3R,4R,7R)-7-[(1R,2R,5S,6R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-6-yl]-2,3,4-trihydroxyoctyl 2-phenylacetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117483D          

116121  0  0  0  0            999 V2000
    2.7047   -0.3227    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712   -0.4410    1.6506 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0814   -1.1599    2.5841 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4050   -0.6864    2.9360 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5259   -0.5346    2.0092 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6196   -0.0502    2.8514 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0652   -1.8252    1.4270 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1706   -2.4670    0.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2847   -1.4598    0.5701 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2431   -0.8401    1.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7552   -2.6579   -0.1993 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7941   -2.4028   -1.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7807   -1.5106   -2.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7561   -0.8491   -2.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0072   -1.3697   -3.0149 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5033    0.0122   -2.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0767    0.9475   -3.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5453    2.2589   -3.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4637    2.5944   -2.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9024    1.6800   -1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4093    0.3754   -1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435   -1.1641    1.6983 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3670   -1.2517    3.1633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1208   -0.9986    3.1442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2231    0.0554    2.0246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7287    1.3292    2.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161   -0.6470    1.0187 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2697    0.1353   -0.2137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6615    0.0436   -0.8743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7365    0.5695    0.0612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6010    2.0692   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924    0.0509    1.4393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6554    0.6509    2.3210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9570   -0.0100    1.8269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1672    0.5494    0.4201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5765    0.3604   -0.0472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1591   -0.9738    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4375    1.3615    0.7523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8695    1.3532    0.3126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1364    1.3165   -1.1372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0692    0.8209   -2.0366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0070    1.7955   -3.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4139   -0.5150   -2.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7020    0.8632   -1.4509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6326    0.3820   -2.3841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3284    0.9607   -1.8061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0887    0.1496   -0.5174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0400   -1.2721   -0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852   -0.2528    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411    0.6348   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -1.2116   -0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590    0.5979    2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135   -1.5166    3.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458   -2.1968    2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560    0.3543    3.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7404   -1.2902    3.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5120    0.2286    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6093    0.9231    2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4062   -2.5181    2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580   -2.1469   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -0.7005   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7512   -1.5576    1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1110   -3.4664    0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9057   -3.0553   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6760   -1.6306   -4.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7912   -2.0834   -2.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3683    0.7374   -4.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2231    3.0057   -4.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8549    3.6182   -2.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6153    1.9885   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7902   -0.3198   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -2.2257    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6034   -2.2078    3.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263   -0.4473    3.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190   -0.5040    4.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164   -1.8793    2.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211    2.0073    2.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340    1.8453    1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    1.2696    3.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555   -1.5685    0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663   -0.3188   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453    1.1799   -0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773    0.7018   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -0.9870   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907    2.6595    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540    2.3817    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159    2.2999   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499   -1.0543    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072    0.2462    3.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154    1.7370    2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7875    0.1468    2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6983   -1.1071    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0544    1.6684    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4877   -1.5652    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1317   -0.9482    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3602   -1.6260   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4046    1.1716    1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0104    2.3710    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4730    0.5763    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3007    2.3161    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0228    0.6255   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5640    2.3078   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0727    2.1209   -3.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4550    2.6963   -2.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6685    1.2800   -4.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5333   -1.1070   -2.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9716   -0.3648   -3.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1736   -1.0792   -2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4827    1.9799   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7815    0.8863   -3.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5792   -0.6812   -2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5874    2.0151   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056    0.8514   -2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646   -1.9342   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0094   -1.8055   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551   -1.3484   -1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 30 31  1  1  0  0  0
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 32 33  1  0  0  0  0
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 21 16  1  0  0  0  0
 27 22  1  0  0  0  0
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 32 25  1  0  0  0  0
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 48116  1  0  0  0  0
M  END

     RDKit          3D

116121  0  0  0  0  0  0  0  0999 V2000
    2.7047   -0.3227    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712   -0.4410    1.6506 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0814   -1.1599    2.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050   -0.6864    2.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259   -0.5346    2.0092 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6196   -0.0502    2.8514 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0652   -1.8252    1.4270 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1706   -2.4670    0.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2847   -1.4598    0.5701 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2431   -0.8401    1.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7552   -2.6579   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7941   -2.4028   -1.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7807   -1.5106   -2.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7561   -0.8491   -2.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0072   -1.3697   -3.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5033    0.0122   -2.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0767    0.9475   -3.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5453    2.2589   -3.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4637    2.5944   -2.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9024    1.6800   -1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117483D          

116121  0  0  0  0            999 V2000
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   11.8549    3.6182   -2.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6153    1.9885   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7902   -0.3198   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5874    2.0151   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3646   -1.9342   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0094   -1.8055   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551   -1.3484   -1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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 21 16  1  0  0  0  0
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  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
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 48115  1  0  0  0  0
 48116  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003790

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])OC(=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H68O5/c1-28(14-15-32(44)38(47)33(45)27-48-37(46)26-29-12-9-8-10-13-29)30-18-23-40(4)31(30)19-24-42(6)35(40)16-17-36-41(5)22-11-21-39(2,3)34(41)20-25-43(36,42)7/h8-10,12-13,28,30-36,38,44-45,47H,11,14-27H2,1-7H3/t28-,30-,31+,32-,33+,34+,35-,36-,38-,40+,41+,42-,43-/m1/s1

> <INCHI_KEY>
SKTGBAZAHKIYNS-VZLDPIEXSA-N

> <FORMULA>
C43H68O5

> <MOLECULAR_WEIGHT>
665.012

> <EXACT_MASS>
664.50667529

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
80.77496102336201

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,7R)-7-[(1R,2R,5S,6R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]-2,3,4-trihydroxyoctyl 2-phenylacetate

> <ALOGPS_LOGP>
6.73

> <JCHEM_LOGP>
8.863422476333334

> <ALOGPS_LOGS>
-6.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.172298631519805

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.90961995650937

> <JCHEM_PKA_STRONGEST_BASIC>
-3.182464673587175

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
192.50690000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,7R)-7-[(1R,2R,5S,6R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]-2,3,4-trihydroxyoctyl phenylacetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

116121  0  0  0  0  0  0  0  0999 V2000
    2.7047   -0.3227    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712   -0.4410    1.6506 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0814   -1.1599    2.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050   -0.6864    2.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259   -0.5346    2.0092 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6196   -0.0502    2.8514 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0652   -1.8252    1.4270 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1706   -2.4670    0.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2847   -1.4598    0.5701 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2431   -0.8401    1.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7552   -2.6579   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7941   -2.4028   -1.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7807   -1.5106   -2.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7561   -0.8491   -2.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0072   -1.3697   -3.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5033    0.0122   -2.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0767    0.9475   -3.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5453    2.2589   -3.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4637    2.5944   -2.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9024    1.6800   -1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4093    0.3754   -1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435   -1.1641    1.6983 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3670   -1.2517    3.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -0.9986    3.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231    0.0554    2.0246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7287    1.3292    2.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161   -0.6470    1.0187 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2697    0.1353   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    0.0436   -0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365    0.5695    0.0612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6010    2.0692   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924    0.0509    1.4393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6554    0.6509    2.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570   -0.0100    1.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1672    0.5494    0.4201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5765    0.3604   -0.0472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1591   -0.9738    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4375    1.3615    0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8695    1.3532    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1364    1.3165   -1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0692    0.8209   -2.0366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0070    1.7955   -3.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4139   -0.5150   -2.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7020    0.8632   -1.4509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6326    0.3820   -2.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284    0.9607   -1.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0887    0.1496   -0.5174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0400   -1.2721   -0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852   -0.2528    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411    0.6348   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -1.2116   -0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590    0.5979    2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135   -1.5166    3.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458   -2.1968    2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560    0.3543    3.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7404   -1.2902    3.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5120    0.2286    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6093    0.9231    2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4062   -2.5181    2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580   -2.1469   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -0.7005   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7512   -1.5576    1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1110   -3.4664    0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9057   -3.0553   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6760   -1.6306   -4.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7912   -2.0834   -2.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3683    0.7374   -4.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2231    3.0057   -4.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8549    3.6182   -2.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6153    1.9885   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7902   -0.3198   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -2.2257    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6034   -2.2078    3.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263   -0.4473    3.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190   -0.5040    4.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164   -1.8793    2.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211    2.0073    2.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340    1.8453    1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    1.2696    3.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555   -1.5685    0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663   -0.3188   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453    1.1799   -0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773    0.7018   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -0.9870   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907    2.6595    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540    2.3817    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159    2.2999   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499   -1.0543    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072    0.2462    3.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154    1.7370    2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7875    0.1468    2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6983   -1.1071    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0544    1.6684    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4877   -1.5652    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1317   -0.9482    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3602   -1.6260   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4046    1.1716    1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0104    2.3710    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4730    0.5763    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3007    2.3161    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0228    0.6255   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5640    2.3078   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0727    2.1209   -3.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4550    2.6963   -2.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6685    1.2800   -4.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5333   -1.1070   -2.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9716   -0.3648   -3.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1736   -1.0792   -2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4827    1.9799   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7815    0.8863   -3.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5792   -0.6812   -2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5874    2.0151   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056    0.8514   -2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646   -1.9342   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0094   -1.8055   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551   -1.3484   -1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  2 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
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 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  6
 41 43  1  0
 41 44  1  0
 44 45  1  0
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 46 47  1  0
 47 48  1  6
 21 16  1  0
 27 22  1  0
 47 30  1  0
 32 25  1  0
 47 35  1  0
 44 36  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  1
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  6
  6 58  1  0
  7 59  1  1
  8 60  1  0
  9 61  1  6
 10 62  1  0
 11 63  1  0
 11 64  1  0
 15 65  1  0
 15 66  1  0
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 37 95  1  0
 37 96  1  0
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 38 98  1  0
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 40101  1  0
 40102  1  0
 42103  1  0
 42104  1  0
 42105  1  0
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 45110  1  0
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 46112  1  0
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 48116  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       2.705  -0.323   0.281  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.171  -0.441   1.651  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.081  -1.160   2.584  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.405  -0.686   2.936  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.526  -0.535   2.009  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.620  -0.050   2.851  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.065  -1.825   1.427  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.171  -2.467   0.590  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.285  -1.460   0.570  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.243  -0.840   1.335  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.755  -2.658  -0.199  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.794  -2.403  -1.093  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.781  -1.511  -2.147  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.756  -0.849  -2.347  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.007  -1.370  -3.015  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.503   0.012  -2.963  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.077   0.948  -3.865  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.545   2.259  -3.820  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.464   2.594  -2.828  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.902   1.680  -1.919  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.409   0.375  -1.996  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.844  -1.164   1.698  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.367  -1.252   3.163  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.121  -0.999   3.144  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.223   0.055   2.025  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.729   1.329   2.554  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.316  -0.647   1.019  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.270   0.135  -0.214  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.662   0.044  -0.874  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.736   0.570   0.061  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.601   2.069  -0.055  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.592   0.051   1.439  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.655   0.651   2.321  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.957  -0.010   1.827  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.167   0.549   0.420  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.577   0.360  -0.047  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.159  -0.974   0.223  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.438   1.361   0.752  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.870   1.353   0.313  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.136   1.317  -1.137  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.069   0.821  -2.037  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.007   1.796  -3.236  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.414  -0.515  -2.688  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.702   0.863  -1.451  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.633   0.382  -2.384  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.328   0.961  -1.806  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.089   0.150  -0.517  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.040  -1.272  -0.922  0.00  0.00           C+0
HETATM   49  H   UNK     0       3.785  -0.253   0.135  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.341   0.635  -0.237  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.424  -1.212  -0.371  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.059   0.598   2.091  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.514  -1.517   3.509  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.246  -2.197   2.079  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.256   0.354   3.419  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.740  -1.290   3.853  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.512   0.229   1.241  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.609   0.923   2.874  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.406  -2.518   2.248  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.158  -2.147  -0.330  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.926  -0.701  -0.182  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.751  -1.558   1.815  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.111  -3.466   0.486  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.906  -3.055  -0.799  0.00  0.00           H+0
HETATM   65  H   UNK     0       9.676  -1.631  -4.055  0.00  0.00           H+0
HETATM   66  H   UNK     0      10.791  -2.083  -2.651  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.368   0.737  -4.652  0.00  0.00           H+0
HETATM   68  H   UNK     0      10.223   3.006  -4.518  0.00  0.00           H+0
HETATM   69  H   UNK     0      11.855   3.618  -2.762  0.00  0.00           H+0
HETATM   70  H   UNK     0      12.615   1.988  -1.167  0.00  0.00           H+0
HETATM   71  H   UNK     0      11.790  -0.320  -1.247  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.086  -2.226   1.430  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.603  -2.208   3.628  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.826  -0.447   3.774  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.419  -0.504   4.106  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.716  -1.879   2.906  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.621   2.007   2.720  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.034   1.845   1.930  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.274   1.270   3.575  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.956  -1.569   0.753  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.366  -0.319  -1.032  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.045   1.180  -0.122  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.577   0.702  -1.769  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.778  -0.987  -1.183  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.291   2.660   0.528  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.554   2.382   0.225  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.616   2.300  -1.163  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.850  -1.054   1.396  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.507   0.246   3.349  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.715   1.737   2.291  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.787   0.147   2.494  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.698  -1.107   1.778  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.054   1.668   0.564  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.488  -1.565   0.915  0.00  0.00           H+0
HETATM   95  H   UNK     0      -8.132  -0.948   0.801  0.00  0.00           H+0
HETATM   96  H   UNK     0      -7.360  -1.626  -0.617  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.405   1.172   1.822  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.010   2.371   0.479  0.00  0.00           H+0
HETATM   99  H   UNK     0      -9.473   0.576   0.875  0.00  0.00           H+0
HETATM  100  H   UNK     0      -9.301   2.316   0.733  0.00  0.00           H+0
HETATM  101  H   UNK     0     -10.023   0.626  -1.297  0.00  0.00           H+0
HETATM  102  H   UNK     0      -9.564   2.308  -1.485  0.00  0.00           H+0
HETATM  103  H   UNK     0      -9.073   2.121  -3.423  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.455   2.696  -2.975  0.00  0.00           H+0
HETATM  105  H   UNK     0      -7.668   1.280  -4.135  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.533  -1.107  -2.949  0.00  0.00           H+0
HETATM  107  H   UNK     0      -8.972  -0.365  -3.663  0.00  0.00           H+0
HETATM  108  H   UNK     0      -9.174  -1.079  -2.070  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.483   1.980  -1.364  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.782   0.886  -3.352  0.00  0.00           H+0
HETATM  111  H   UNK     0      -5.579  -0.681  -2.553  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.587   2.015  -1.571  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.506   0.851  -2.522  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.365  -1.934  -0.345  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.009  -1.806  -0.954  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.655  -1.348  -1.985  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3   22   52                                             
CONECT    3    2    4   53   54                                             
CONECT    4    3    5   55   56                                             
CONECT    5    4    6    7   57                                             
CONECT    6    5   58                                                       
CONECT    7    5    8    9   59                                             
CONECT    8    7   60                                                       
CONECT    9    7   10   11   61                                             
CONECT   10    9   62                                                       
CONECT   11    9   12   63   64                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   65   66                                             
CONECT   16   15   17   21                                                  
CONECT   17   16   18   67                                                  
CONECT   18   17   19   68                                                  
CONECT   19   18   20   69                                                  
CONECT   20   19   21   70                                                  
CONECT   21   20   16   71                                                  
CONECT   22    2   23   27   72                                             
CONECT   23   22   24   73   74                                             
CONECT   24   23   25   75   76                                             
CONECT   25   24   26   27   32                                             
CONECT   26   25   77   78   79                                             
CONECT   27   25   28   22   80                                             
CONECT   28   27   29   81   82                                             
CONECT   29   28   30   83   84                                             
CONECT   30   29   31   32   47                                             
CONECT   31   30   85   86   87                                             
CONECT   32   30   33   25   88                                             
CONECT   33   32   34   89   90                                             
CONECT   34   33   35   91   92                                             
CONECT   35   34   36   47   93                                             
CONECT   36   35   37   38   44                                             
CONECT   37   36   94   95   96                                             
CONECT   38   36   39   97   98                                             
CONECT   39   38   40   99  100                                             
CONECT   40   39   41  101  102                                             
CONECT   41   40   42   43   44                                             
CONECT   42   41  103  104  105                                             
CONECT   43   41  106  107  108                                             
CONECT   44   41   45   36  109                                             
CONECT   45   44   46  110  111                                             
CONECT   46   45   47  112  113                                             
CONECT   47   46   48   30   35                                             
CONECT   48   47  114  115  116                                             
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    2                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    6                                                            
CONECT   59    7                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   15                                                            
CONECT   66   15                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   24                                                            
CONECT   77   26                                                            
CONECT   78   26                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   28                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   29                                                            
CONECT   85   31                                                            
CONECT   86   31                                                            
CONECT   87   31                                                            
CONECT   88   32                                                            
CONECT   89   33                                                            
CONECT   90   33                                                            
CONECT   91   34                                                            
CONECT   92   34                                                            
CONECT   93   35                                                            
CONECT   94   37                                                            
CONECT   95   37                                                            
CONECT   96   37                                                            
CONECT   97   38                                                            
CONECT   98   38                                                            
CONECT   99   39                                                            
CONECT  100   39                                                            
CONECT  101   40                                                            
CONECT  102   40                                                            
CONECT  103   42                                                            
CONECT  104   42                                                            
CONECT  105   42                                                            
CONECT  106   43                                                            
CONECT  107   43                                                            
CONECT  108   43                                                            
CONECT  109   44                                                            
CONECT  110   45                                                            
CONECT  111   45                                                            
CONECT  112   46                                                            
CONECT  113   46                                                            
CONECT  114   48                                                            
CONECT  115   48                                                            
CONECT  116   48                                                            
MASTER        0    0    0    0    0    0    0    0  116    0  242    0
END

RDKit          3D

116121  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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 34 92  1  0
 35 93  1  1
 37 94  1  0
 37 95  1  0
 37 96  1  0
 38 97  1  0
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 39100  1  0
 40101  1  0
 40102  1  0
 42103  1  0
 42104  1  0
 42105  1  0
 43106  1  0
 43107  1  0
 43108  1  0
 44109  1  1
 45110  1  0
 45111  1  0
 46112  1  0
 46113  1  0
 48114  1  0
 48115  1  0
 48116  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3R,4R,7R)-7-[(1R,2R,5S,6R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-Hexamethylpentacyclo[11.8.0.0,.0,.0,]henicosan-6-yl]-2,3,4-trihydroxyoctyl 2-phenylacetic acid	Generator

Chemical Formula

C₄₃H₆₈O₅

Average Mass

665.0120 Da

Monoisotopic Mass

664.50668 Da

IUPAC Name

(2S,3R,4R,7R)-7-[(1R,2R,5S,6R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]-2,3,4-trihydroxyoctyl 2-phenylacetate

Traditional Name

(2S,3R,4R,7R)-7-[(1R,2R,5S,6R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]-2,3,4-trihydroxyoctyl phenylacetate

CAS Registry Number

Not Available

SMILES

C[C@H](CC[C@@H](O)[C@@H](O)[C@@H](O)COC(=O)CC1=CC=CC=C1)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C

InChI Identifier

InChI=1S/C43H68O5/c1-28(14-15-32(44)38(47)33(45)27-48-37(46)26-29-12-9-8-10-13-29)30-18-23-40(4)31(30)19-24-42(6)35(40)16-17-36-41(5)22-11-21-39(2,3)34(41)20-25-43(36,42)7/h8-10,12-13,28,30-36,38,44-45,47H,11,14-27H2,1-7H3/t28-,30-,31+,32-,33+,34+,35-,36-,38-,40+,41+,42-,43-/m1/s1

InChI Key

SKTGBAZAHKIYNS-VZLDPIEXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Frankia sp.	NPAtlas	11488925

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	6.73	ALOGPS
logP	8.86	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	12.91	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	192.51 m³·mol⁻¹	ChemAxon
Polarizability	80.77 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA007676

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437157

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585240

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (32R,33R,34S)-35-O-phenylacetyl bacteriohopanetetrol (NP0003790)

MOL for NP0003790 ((32R,33R,34S)-35-O-phenylacetyl bacteriohopanetetrol)

3D MOL for NP0003790 ((32R,33R,34S)-35-O-phenylacetyl bacteriohopanetetrol)

3D SDF for NP0003790 ((32R,33R,34S)-35-O-phenylacetyl bacteriohopanetetrol)

3D-SDF for NP0003790 ((32R,33R,34S)-35-O-phenylacetyl bacteriohopanetetrol)

PDB for NP0003790 ((32R,33R,34S)-35-O-phenylacetyl bacteriohopanetetrol)

3D PDB for NP0003790 ((32R,33R,34S)-35-O-phenylacetyl bacteriohopanetetrol)

SMILES for NP0003790 ((32R,33R,34S)-35-O-phenylacetyl bacteriohopanetetrol)

INCHI for NP0003790 ((32R,33R,34S)-35-O-phenylacetyl bacteriohopanetetrol)

Structure for NP0003790 ((32R,33R,34S)-35-O-phenylacetyl bacteriohopanetetrol)

3D Structure for NP0003790 ((32R,33R,34S)-35-O-phenylacetyl bacteriohopanetetrol)