NP-MRD: Showing NP-Card for terresterol (NP0042193)

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Record Information

Version

2.0

Created at

2021-06-20 23:55:02 UTC

Updated at

2021-06-30 00:17:08 UTC

NP-MRD ID

NP0042193

Secondary Accession Numbers

None

Natural Product Identification

Common Name

terresterol

Provided By

JEOL Database JEOL Logo

Description

terresterol is found in Saprolegnia terrestris. terresterol was first documented in 2013 (Kikuchi, H., et al.). Based on a literature review very few articles have been published on (3R,5R,6R)-7-(acetyloxy)-2,5-dihydroxy-6-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methylheptan-3-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101553D          

 97100  0  0  0  0            999 V2000
   -0.4757    3.3837   -4.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520    2.0859   -4.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972    1.8043   -4.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091    1.2894   -3.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474    0.0031   -3.1434 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1823   -0.7961   -2.3125 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0563   -2.3174   -2.6473 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4288   -2.4771   -4.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483   -2.9019   -2.4254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3800   -4.4290   -2.1793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7267   -4.7817   -1.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081   -4.6638   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291   -5.0589   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2242   -4.2895    0.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812   -5.3331   -3.3841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1094   -6.8189   -3.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318   -5.0705   -4.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887   -5.0903   -3.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723   -0.5287   -0.7738 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0514   -1.4206    0.0496 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4863   -0.6193    1.2897 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5070    0.5628    1.3550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7834    0.0477    2.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106    1.8143    2.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022    3.0232    1.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    3.1774    0.5498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7834    1.9195   -0.3005 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3449    0.8895   -0.1820 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6420    1.4804   -0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599    4.3174    2.5567 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9223    4.9638    1.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332    5.3067    2.6019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1983    6.5075    3.5115 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1026    6.0800    4.9439 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3162    7.2471    5.7366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139    5.1109    5.0607 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3061    4.5456    6.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524    5.8648    4.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    3.9278    4.0406 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2481    2.8853    4.0485 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8238    1.6117    3.3164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1498    4.0070   -5.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290    3.1965   -5.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343    3.9126   -3.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -0.5071   -4.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823    0.1243   -2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834   -0.4860   -2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -2.8777   -2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -3.4391   -4.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083   -2.6564   -3.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109   -2.4284   -1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6788   -4.6531   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406   -4.9698    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5854   -6.0980   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1036   -4.3944   -0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478   -7.1069   -2.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168   -7.0463   -2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181   -7.4578   -3.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436   -5.7486   -5.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761   -4.0601   -5.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995   -5.2089   -4.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -5.5907   -3.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495   -0.8039   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9438   -1.6931   -0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521   -2.3499    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690   -1.2449    2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215   -0.2816    1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -0.2347    3.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125   -0.8414    1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5712    0.8074    2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772    3.5791    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557    3.9244   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407    1.4797    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373    2.2389   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    0.7470   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    1.8292   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    2.3388   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    5.1948    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569    5.9087    2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    4.3060    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613    5.6856    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342    4.7819    2.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008    7.1484    3.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939    7.1421    3.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898    5.5831    5.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855    7.7942    5.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945    3.9417    6.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    5.3508    7.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238    3.9207    6.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    6.5062    5.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    6.5263    4.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5020    5.1790    4.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291    3.3965    4.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321    2.6033    5.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560    3.2868    3.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344    1.0860    3.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    0.9607    4.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0
 30 32  1  0  0  0  0
 41 24  1  0  0  0  0
 32 33  1  0  0  0  0
 19  6  1  0  0  0  0
 25 24  2  0  0  0  0
 36 37  1  1  0  0  0
 39 36  1  0  0  0  0
 36 34  1  0  0  0  0
  6  7  1  0  0  0  0
 30 39  1  0  0  0  0
  7  9  1  0  0  0  0
 30 31  1  6  0  0  0
  9 10  1  0  0  0  0
 22 23  1  1  0  0  0
 10 15  1  0  0  0  0
 33 34  1  0  0  0  0
 15 16  1  0  0  0  0
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  6  5  1  0  0  0  0
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  5  4  1  0  0  0  0
 10 11  1  0  0  0  0
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  7  8  1  0  0  0  0
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 15 18  1  6  0  0  0
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  4  2  1  0  0  0  0
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  2  3  2  0  0  0  0
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 11 12  1  0  0  0  0
 21 20  1  0  0  0  0
 12 13  1  0  0  0  0
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 12 14  2  0  0  0  0
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 34 85  1  1  0  0  0
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  6 47  1  6  0  0  0
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M  END

     RDKit          3D

 97100  0  0  0  0  0  0  0  0999 V2000
   -0.4757    3.3837   -4.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520    2.0859   -4.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972    1.8043   -4.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091    1.2894   -3.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474    0.0031   -3.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823   -0.7961   -2.3125 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0563   -2.3174   -2.6473 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4288   -2.4771   -4.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483   -2.9019   -2.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -4.4290   -2.1793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7267   -4.7817   -1.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081   -4.6638   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291   -5.0589   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2242   -4.2895    0.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812   -5.3331   -3.3841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1094   -6.8189   -3.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318   -5.0705   -4.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3139    5.1109    5.0607 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6524    5.8648    4.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    3.9278    4.0406 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2481    2.8853    4.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238    1.6117    3.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498    4.0070   -5.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2343    3.9126   -3.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -0.5071   -4.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823    0.1243   -2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834   -0.4860   -2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212101553D          

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 19 63  1  1  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
  6 47  1  6  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 37 89  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
  7 48  1  1  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 52  1  1  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 38 90  1  0  0  0  0
 38 91  1  0  0  0  0
 38 92  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  8 49  1  0  0  0  0
 18 62  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042193

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H56O7/c1-20(35)40-19-22(26(37)18-29(31(5,6)39)41-21(2)36)23-12-16-34(9)25-10-11-27-30(3,4)28(38)14-15-32(27,7)24(25)13-17-33(23,34)8/h22-23,26-29,37-39H,10-19H2,1-9H3/t22-,23+,26+,27-,28-,29+,32+,33+,34-/m0/s1

> <INCHI_KEY>
FDNZVAKKHHFURP-XMPRBOKCSA-N

> <FORMULA>
C34H56O7

> <MOLECULAR_WEIGHT>
576.815

> <EXACT_MASS>
576.402604143

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
66.5509254466676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5R,6R)-7-(acetyloxy)-2,5-dihydroxy-6-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylheptan-3-yl acetate

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
3.6718038383333313

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.90776163055326

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.173581805381552

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8069730877056923

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
158.5741

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5R,6R)-7-(acetyloxy)-2,5-dihydroxy-6-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylheptan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97100  0  0  0  0  0  0  0  0999 V2000
   -0.4757    3.3837   -4.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520    2.0859   -4.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972    1.8043   -4.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091    1.2894   -3.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474    0.0031   -3.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823   -0.7961   -2.3125 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0563   -2.3174   -2.6473 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4288   -2.4771   -4.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483   -2.9019   -2.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -4.4290   -2.1793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7267   -4.7817   -1.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081   -4.6638   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291   -5.0589   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2242   -4.2895    0.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812   -5.3331   -3.3841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1094   -6.8189   -3.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318   -5.0705   -4.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887   -5.0903   -3.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723   -0.5287   -0.7738 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0514   -1.4206    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863   -0.6193    1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070    0.5628    1.3550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7834    0.0477    2.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106    1.8143    2.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022    3.0232    1.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    3.1774    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834    1.9195   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449    0.8895   -0.1820 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7599    4.3174    2.5567 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9223    4.9638    1.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332    5.3067    2.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983    6.5075    3.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3061    4.5456    6.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524    5.8648    4.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    3.9278    4.0406 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5496   -3.4391   -4.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9553   -5.5907   -3.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5521   -2.3499    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7407    1.4797    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373    2.2389   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    0.7470   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    1.8292   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    2.3388   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    5.1948    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569    5.9087    2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    4.3060    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613    5.6856    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6008    7.1484    3.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939    7.1421    3.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2909    5.3508    7.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238    3.9207    6.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    6.5062    5.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    6.5263    4.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5020    5.1790    4.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291    3.3965    4.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321    2.6033    5.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560    3.2868    3.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344    1.0860    3.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    0.9607    4.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 32  1  0
 41 24  1  0
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 19  6  1  0
 25 24  2  0
 36 37  1  1
 39 36  1  0
 36 34  1  0
  6  7  1  0
 30 39  1  0
  7  9  1  0
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 33 34  1  0
 15 16  1  0
 30 25  1  0
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 25 26  1  0
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 24 22  1  0
  6  5  1  0
 34 35  1  0
  5  4  1  0
 10 11  1  0
 28 29  1  6
  7  8  1  0
 28 22  1  0
 15 18  1  6
 28 27  1  0
  4  2  1  0
 27 26  1  0
  2  1  1  0
 40 41  1  0
  2  3  2  0
 22 21  1  0
 11 12  1  0
 21 20  1  0
 12 13  1  0
 19 28  1  0
 12 14  2  0
 35 86  1  0
 40 94  1  0
 40 95  1  0
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 41 97  1  0
 27 73  1  0
 27 74  1  0
 26 71  1  0
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 33 84  1  0
 34 85  1  1
 23 68  1  0
 23 69  1  0
 23 70  1  0
 29 75  1  0
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 29 77  1  0
 21 66  1  0
 21 67  1  0
 19 63  1  1
 20 64  1  0
 20 65  1  0
  6 47  1  6
 37 87  1  0
 37 88  1  0
 37 89  1  0
 31 78  1  0
 31 79  1  0
 31 80  1  0
  7 48  1  1
  9 50  1  0
  9 51  1  0
 10 52  1  1
 16 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 38 90  1  0
 38 91  1  0
 38 92  1  0
  5 45  1  0
  5 46  1  0
  8 49  1  0
 18 62  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
 13 53  1  0
 13 54  1  0
 13 55  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      -0.476   3.384  -4.512  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.152   2.086  -4.192  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.297   1.804  -4.515  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.309   1.289  -3.480  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.847   0.003  -3.143  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.182  -0.796  -2.313  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.056  -2.317  -2.647  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.429  -2.477  -4.019  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.348  -2.902  -2.425  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.380  -4.429  -2.179  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.727  -4.782  -1.774  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.008  -4.664  -0.447  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.429  -5.059  -0.188  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.224  -4.290   0.413  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.981  -5.333  -3.384  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.109  -6.819  -3.007  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.832  -5.071  -4.632  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.389  -5.090  -3.741  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.072  -0.529  -0.774  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.051  -1.421   0.050  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.486  -0.619   1.290  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.507   0.563   1.355  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.783   0.048   2.068  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.911   1.814   2.129  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.402   3.023   1.775  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.506   3.177   0.550  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.783   1.920  -0.301  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.345   0.890  -0.182  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.642   1.480  -0.818  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.760   4.317   2.557  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.922   4.964   1.766  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.433   5.307   2.602  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.198   6.508   3.511  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.103   6.080   4.944  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.316   7.247   5.737  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.314   5.111   5.061  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.306   4.546   6.510  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.652   5.865   4.913  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.120   3.928   4.041  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.248   2.885   4.048  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.824   1.612   3.316  0.00  0.00           C+0
HETATM   42  H   UNK     0      -1.150   4.007  -5.106  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.429   3.196  -5.096  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.234   3.913  -3.586  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.073  -0.507  -4.087  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.782   0.124  -2.583  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.183  -0.486  -2.642  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.792  -2.878  -2.063  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.550  -3.439  -4.176  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.008  -2.656  -3.266  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.811  -2.428  -1.554  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.679  -4.653  -1.363  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.641  -4.970   0.881  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.585  -6.098  -0.488  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.104  -4.394  -0.734  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.148  -7.107  -2.814  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.517  -7.046  -2.114  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.718  -7.458  -3.808  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.544  -5.749  -5.444  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.676  -4.060  -5.022  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.900  -5.209  -4.435  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.955  -5.591  -3.124  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.950  -0.804  -0.489  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.944  -1.693  -0.525  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.552  -2.350   0.347  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.469  -1.245   2.189  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.522  -0.282   1.162  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.564  -0.235   3.105  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.212  -0.841   1.597  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.571   0.807   2.112  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.477   3.579   0.860  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.056   3.924  -0.115  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.741   1.480   0.004  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.937   2.239  -1.333  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.452   0.747  -0.877  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.458   1.829  -1.837  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.038   2.339  -0.268  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.620   5.195   0.737  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.257   5.909   2.188  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.794   4.306   1.691  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.661   5.686   1.598  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.334   4.782   2.948  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.601   7.148   3.123  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.094   7.142   3.506  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.790   5.583   5.348  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.486   7.794   5.677  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.195   3.942   6.719  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.291   5.351   7.254  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.424   3.921   6.689  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.840   6.506   5.784  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.676   6.526   4.048  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.502   5.179   4.845  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.229   3.397   4.420  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.532   2.603   5.067  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.156   3.287   3.586  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.734   1.086   3.009  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.310   0.961   4.034  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   45   46                                             
CONECT    6   19    7    5   47                                             
CONECT    7    6    9    8   48                                             
CONECT    8    7   49                                                       
CONECT    9    7   10   50   51                                             
CONECT   10    9   15   11   52                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   53   54   55                                             
CONECT   14   12                                                            
CONECT   15   10   16   17   18                                             
CONECT   16   15   56   57   58                                             
CONECT   17   15   59   60   61                                             
CONECT   18   15   62                                                       
CONECT   19   20    6   28   63                                             
CONECT   20   19   21   64   65                                             
CONECT   21   22   20   66   67                                             
CONECT   22   23   24   28   21                                             
CONECT   23   22   68   69   70                                             
CONECT   24   41   25   22                                                  
CONECT   25   24   30   26                                                  
CONECT   26   25   27   71   72                                             
CONECT   27   28   26   73   74                                             
CONECT   28   29   22   27   19                                             
CONECT   29   28   75   76   77                                             
CONECT   30   32   39   31   25                                             
CONECT   31   30   78   79   80                                             
CONECT   32   30   33   81   82                                             
CONECT   33   32   34   83   84                                             
CONECT   34   36   33   35   85                                             
CONECT   35   34   86                                                       
CONECT   36   37   39   34   38                                             
CONECT   37   36   87   88   89                                             
CONECT   38   36   90   91   92                                             
CONECT   39   36   30   40   93                                             
CONECT   40   39   41   94   95                                             
CONECT   41   24   40   96   97                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   33                                                            
CONECT   84   33                                                            
CONECT   85   34                                                            
CONECT   86   35                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   38                                                            
CONECT   92   38                                                            
CONECT   93   39                                                            
CONECT   94   40                                                            
CONECT   95   40                                                            
CONECT   96   41                                                            
CONECT   97   41                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  200    0
END

RDKit          3D

97100  0  0  0  0  0  0  0  0999 V2000
   -0.4757    3.3837   -4.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520    2.0859   -4.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972    1.8043   -4.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091    1.2894   -3.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474    0.0031   -3.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823   -0.7961   -2.3125 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0563   -2.3174   -2.6473 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4288   -2.4771   -4.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483   -2.9019   -2.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -4.4290   -2.1793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7267   -4.7817   -1.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081   -4.6638   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291   -5.0589   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2242   -4.2895    0.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812   -5.3331   -3.3841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1094   -6.8189   -3.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318   -5.0705   -4.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887   -5.0903   -3.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723   -0.5287   -0.7738 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0514   -1.4206    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863   -0.6193    1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070    0.5628    1.3550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7834    0.0477    2.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106    1.8143    2.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022    3.0232    1.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    3.1774    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834    1.9195   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449    0.8895   -0.1820 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6420    1.4804   -0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599    4.3174    2.5567 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9223    4.9638    1.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332    5.3067    2.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983    6.5075    3.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    6.0800    4.9439 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3162    7.2471    5.7366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139    5.1109    5.0607 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3061    4.5456    6.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524    5.8648    4.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    3.9278    4.0406 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2481    2.8853    4.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238    1.6117    3.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498    4.0070   -5.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290    3.1965   -5.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343    3.9126   -3.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -0.5071   -4.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823    0.1243   -2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834   -0.4860   -2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -2.8777   -2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -3.4391   -4.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083   -2.6564   -3.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109   -2.4284   -1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6788   -4.6531   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406   -4.9698    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5854   -6.0980   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1036   -4.3944   -0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478   -7.1069   -2.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168   -7.0463   -2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181   -7.4578   -3.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436   -5.7486   -5.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761   -4.0601   -5.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995   -5.2089   -4.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -5.5907   -3.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495   -0.8039   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9438   -1.6931   -0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521   -2.3499    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690   -1.2449    2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215   -0.2816    1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -0.2347    3.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125   -0.8414    1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5712    0.8074    2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772    3.5791    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557    3.9244   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407    1.4797    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373    2.2389   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    0.7470   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    1.8292   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    2.3388   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    5.1948    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569    5.9087    2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    4.3060    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613    5.6856    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342    4.7819    2.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008    7.1484    3.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939    7.1421    3.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898    5.5831    5.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855    7.7942    5.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945    3.9417    6.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    5.3508    7.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238    3.9207    6.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    6.5062    5.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    6.5263    4.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5020    5.1790    4.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291    3.3965    4.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321    2.6033    5.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560    3.2868    3.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344    1.0860    3.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    0.9607    4.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 30 32  1  0
 41 24  1  0
 32 33  1  0
 19  6  1  0
 25 24  2  0
 36 37  1  1
 39 36  1  0
 36 34  1  0
  6  7  1  0
 30 39  1  0
  7  9  1  0
 30 31  1  6
  9 10  1  0
 22 23  1  1
 10 15  1  0
 33 34  1  0
 15 16  1  0
 30 25  1  0
 15 17  1  0
 39 40  1  0
 36 38  1  0
 25 26  1  0
 39 93  1  1
 24 22  1  0
  6  5  1  0
 34 35  1  0
  5  4  1  0
 10 11  1  0
 28 29  1  6
  7  8  1  0
 28 22  1  0
 15 18  1  6
 28 27  1  0
  4  2  1  0
 27 26  1  0
  2  1  1  0
 40 41  1  0
  2  3  2  0
 22 21  1  0
 11 12  1  0
 21 20  1  0
 12 13  1  0
 19 28  1  0
 12 14  2  0
 35 86  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  0
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 27 73  1  0
 27 74  1  0
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 23 69  1  0
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 21 67  1  0
 19 63  1  1
 20 64  1  0
 20 65  1  0
  6 47  1  6
 37 87  1  0
 37 88  1  0
 37 89  1  0
 31 78  1  0
 31 79  1  0
 31 80  1  0
  7 48  1  1
  9 50  1  0
  9 51  1  0
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  5 45  1  0
  5 46  1  0
  8 49  1  0
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  1 42  1  0
  1 43  1  0
  1 44  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
M  END

View in JSmol

Synonyms

Value	Source
(3R,5R,6R)-7-(Acetyloxy)-2,5-dihydroxy-6-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methylheptan-3-yl acetic acid	Generator

Chemical Formula

C₃₄H₅₆O₇

Average Mass

576.8150 Da

Monoisotopic Mass

576.40260 Da

IUPAC Name

(3R,5R,6R)-7-(acetyloxy)-2,5-dihydroxy-6-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylheptan-3-yl acetate

Traditional Name

(3R,5R,6R)-7-(acetyloxy)-2,5-dihydroxy-6-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylheptan-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C34H56O7/c1-20(35)40-19-22(26(37)18-29(31(5,6)39)41-21(2)36)23-12-16-34(9)25-10-11-27-30(3,4)28(38)14-15-32(27,7)24(25)13-17-33(23,34)8/h22-23,26-29,37-39H,10-19H2,1-9H3/t22-,23+,26+,27-,28-,29+,32+,33+,34-/m0/s1

InChI Key

FDNZVAKKHHFURP-XMPRBOKCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Saprolegnia terrestris	JEOL database	Kikuchi, H., et al, Tetrahedron 69, 3536 (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	5.04	ALOGPS
logP	3.67	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.17	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	158.57 m³·mol⁻¹	ChemAxon
Polarizability	66.55 Å³	ChemAxon
Number of Rings	4	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

28637928

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71623221

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kikuchi, H., et al. (2013). Kikuchi, H., et al, Tetrahedron 69, 3536 (2013). Tetrahedron.

Showing NP-Card for terresterol (NP0042193)

MOL for NP0042193 (terresterol)

3D MOL for NP0042193 (terresterol)

3D SDF for NP0042193 (terresterol)

3D-SDF for NP0042193 (terresterol)

PDB for NP0042193 (terresterol)

3D PDB for NP0042193 (terresterol)

SMILES for NP0042193 (terresterol)

INCHI for NP0042193 (terresterol)

Structure for NP0042193 (terresterol)

3D Structure for NP0042193 (terresterol)