NP-MRD: Showing NP-Card for Heptaprenylcycline (NP0008034)

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Record Information

Version

2.0

Created at

2020-12-09 05:39:27 UTC

Updated at

2021-07-15 16:59:15 UTC

NP-MRD ID

NP0008034

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Heptaprenylcycline

Provided By

NPAtlas

Description

Heptaprenylcycline belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Heptaprenylcycline is found in Mycobacterium sp. Heptaprenylcycline was first documented in 2008 (PMID: 18843409). Based on a literature review very few articles have been published on Heptaprenylcycline.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119533D          

 99 99  0  0  0  0            999 V2000
    8.0994   -1.6897    1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7380   -0.5211    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6253    0.6272    1.9204 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2416    1.1723    2.1586 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6171    1.6315    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196    1.2337    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9717    1.8590   -0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667    0.2218    1.1868 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3477    0.6665    1.6940 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3333    1.0237    0.6908 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -9.4211   -0.9285   -1.1760 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -10.3163   -0.6287    2.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1387   -2.6194    1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5231   -0.4156   -0.4373 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7506   -1.7319   -1.1522 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1947   -2.0786   -1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1675   -1.2059   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5933   -1.6911   -1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5106    0.6247   -0.9507 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.1928   -2.5459    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3140    1.4189    1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3225    2.0844    2.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1503    2.3725    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062    2.8702   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    1.1520   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4253   -0.5808    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2403   -0.3720    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554    1.6280    2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0196   -1.1642    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221   -1.6730   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3332    2.1578    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308    2.8695    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241    2.5502   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4463    2.4695   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1291    1.5044   -2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8096    0.3922   -2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4725   -0.8914   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2063    2.2114   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8560   -0.3971   -2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5533   -1.2211    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2004   -1.2305    2.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6648    0.4121    2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2003   -2.5070    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1500   -3.1373    2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5360   -0.0750   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1209   -2.5017   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4365   -1.5728   -2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4703   -3.1108   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2415   -0.8792   -1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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M  END

     RDKit          3D

 99 99  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012119533D          

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 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 16 62  1  1  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 18 66  1  0  0  0  0
 18 67  1  0  0  0  0
 19 68  1  0  0  0  0
 19 69  1  0  0  0  0
 20 70  1  0  0  0  0
 20 71  1  0  0  0  0
 21 72  1  6  0  0  0
 22 73  1  0  0  0  0
 22 74  1  0  0  0  0
 22 75  1  0  0  0  0
 23 76  1  0  0  0  0
 23 77  1  0  0  0  0
 24 78  1  0  0  0  0
 24 79  1  0  0  0  0
 25 80  1  0  0  0  0
 25 81  1  0  0  0  0
 26 82  1  1  0  0  0
 27 83  1  0  0  0  0
 27 84  1  0  0  0  0
 27 85  1  0  0  0  0
 28 86  1  0  0  0  0
 28 87  1  0  0  0  0
 28 88  1  0  0  0  0
 29 89  1  1  0  0  0
 30 90  1  0  0  0  0
 30 91  1  0  0  0  0
 31 92  1  0  0  0  0
 33 93  1  0  0  0  0
 33 94  1  0  0  0  0
 33 95  1  0  0  0  0
 34 96  1  0  0  0  0
 34 97  1  0  0  0  0
 35 98  1  0  0  0  0
 35 99  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008034

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C(C([H])([H])C([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H64/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-34(8)35-26-24-33(7)25-27-35/h22,24,28-31,35H,8-21,23,25-27H2,1-7H3/b32-22-/t29-,30+,31+,35-/m1/s1

> <INCHI_KEY>
HYJZKCOWAKHVCB-JDCMOKTRSA-N

> <FORMULA>
C35H64

> <MOLECULAR_WEIGHT>
484.897

> <EXACT_MASS>
484.500802061

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
65.71848897401294

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-1-methyl-4-[(5Z,10S,14S,18R)-6,10,14,18,22-pentamethyltricosa-1,5-dien-2-yl]cyclohex-1-ene

> <ALOGPS_LOGP>
10.32

> <JCHEM_LOGP>
13.140701951999999

> <ALOGPS_LOGS>
-7.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
162.0933

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-1-methyl-4-[(5Z,10S,14S,18R)-6,10,14,18,22-pentamethyltricosa-1,5-dien-2-yl]cyclohex-1-ene

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99 99  0  0  0  0  0  0  0  0999 V2000
    8.0994   -1.6897    1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7380   -0.5211    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6253    0.6272    1.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416    1.1723    2.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6171    1.6315    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196    1.2337    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9717    1.8590   -0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667    0.2218    1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477    0.6665    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    1.0237    0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8778   -0.0722   -0.2328 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2473   -1.2491    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    0.5166   -1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782    1.2657   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    0.4805   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304    1.2794    0.1861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0329    2.4697    1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833    1.8091   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7121    0.8484   -1.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7249   -0.1454   -1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1532    0.2972   -1.3736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1543    1.1129   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9731   -0.9528   -1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4211   -0.9285   -1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0655   -0.4235    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6284   -1.1878    1.2733 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3163   -0.6287    2.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1387   -2.6194    1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5231   -0.4156   -0.4373 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7506   -1.7319   -1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1947   -2.0786   -1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1675   -1.2059   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5933   -1.6911   -1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9284    0.2295   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5106    0.6247   -0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2813   -1.6978    2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1928   -2.5459    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0273    0.3638    2.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3140    1.4189    1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3225    2.0844    2.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127    0.3991    2.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503    2.3725    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062    2.8702   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    1.1520   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164    1.9699   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253   -0.5808    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2403   -0.3720    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554    1.6280    2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9587   -0.0035    2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334    1.4563    1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659    1.8752    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176   -0.4397   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196   -1.1642    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221   -1.6730   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -2.1161    0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570   -0.3389   -1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253    1.1217   -1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105    1.7702   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    2.1351   -0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243   -0.3969   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897    0.1459    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0027    0.6158    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    3.2948    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3332    2.1578    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308    2.8695    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241    2.5502   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4463    2.4695   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1291    1.5044   -2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8096    0.3922   -2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4725   -0.8914   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8460   -0.7943   -2.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4733    0.9256   -2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2063    0.9633    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2063    2.2114   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9553    0.9258    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7924   -1.5306   -2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4973   -1.6484   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7794   -1.9958   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8560   -0.3971   -2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2062   -0.6320   -0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0397    0.6401    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5533   -1.2211    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2004   -1.2305    2.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6412   -0.6180    3.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6648    0.4121    2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2003   -2.5070    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1500   -3.1373    2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5052   -3.1264    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5360   -0.0750   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1209   -2.5017   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4365   -1.5728   -2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4703   -3.1108   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2415   -0.8792   -1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9285   -1.9986   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6418   -2.5876   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2568    0.3935    0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5798    0.8520   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2534    1.5863   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3164    0.7193   -2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
  2 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 29  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  6
 12 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  1
 17 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  6
 22 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  1
 27 83  1  0
 27 84  1  0
 27 85  1  0
 28 86  1  0
 28 87  1  0
 28 88  1  0
 29 89  1  1
 30 90  1  0
 30 91  1  0
 31 92  1  0
 33 93  1  0
 33 94  1  0
 33 95  1  0
 34 96  1  0
 34 97  1  0
 35 98  1  0
 35 99  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       8.099  -1.690   1.560  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.738  -0.521   1.011  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.625   0.627   1.920  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.242   1.172   2.159  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.617   1.632   0.933  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.420   1.234   0.449  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.972   1.859  -0.860  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.667   0.222   1.187  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.348   0.667   1.694  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.333   1.024   0.691  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.878  -0.072  -0.233  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.247  -1.249   0.396  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.038   0.517  -1.315  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.178   1.266  -0.927  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.186   0.481  -0.184  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.430   1.279   0.186  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.033   2.470   1.066  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.183   1.809  -0.984  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.712   0.848  -1.952  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.725  -0.145  -1.679  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.153   0.297  -1.374  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.154   1.113  -0.138  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.973  -0.953  -1.356  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.421  -0.929  -1.176  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.066  -0.424   0.047  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.628  -1.188   1.273  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.316  -0.629   2.501  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.139  -2.619   1.078  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.523  -0.416  -0.437  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.751  -1.732  -1.152  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.195  -2.079  -1.215  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.168  -1.206  -1.017  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.593  -1.691  -1.110  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.928   0.230  -0.708  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.511   0.625  -0.951  0.00  0.00           C+0
HETATM   36  H   UNK     0       8.281  -1.698   2.635  0.00  0.00           H+0
HETATM   37  H   UNK     0       8.193  -2.546   0.940  0.00  0.00           H+0
HETATM   38  H   UNK     0       8.027   0.364   2.932  0.00  0.00           H+0
HETATM   39  H   UNK     0       8.314   1.419   1.526  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.322   2.084   2.845  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.713   0.399   2.744  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.150   2.373   0.328  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.606   2.870  -0.708  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.365   1.152  -1.391  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.916   1.970  -1.492  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.425  -0.581   0.389  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.240  -0.372   1.923  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.555   1.628   2.274  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.959  -0.004   2.507  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.433   1.456   1.251  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.666   1.875   0.078  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.818  -0.440  -0.776  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.020  -1.164   1.480  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.622  -1.673  -0.137  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.995  -2.116   0.378  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.257  -0.339  -1.993  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.725   1.122  -1.961  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.611   1.770  -1.838  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.869   2.135  -0.268  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.524  -0.397  -0.733  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.790   0.146   0.811  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.003   0.616   0.851  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.607   3.295   0.463  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.333   2.158   1.863  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.931   2.869   1.581  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.924   2.550  -0.630  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.446   2.470  -1.556  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.129   1.504  -2.817  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.810   0.392  -2.519  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.473  -0.891  -0.885  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.846  -0.794  -2.604  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.473   0.926  -2.265  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.206   0.963   0.463  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.206   2.211  -0.368  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.955   0.926   0.582  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.792  -1.531  -2.339  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.497  -1.648  -0.570  0.00  0.00           H+0
HETATM   78  H   UNK     0      -9.779  -1.996  -1.388  0.00  0.00           H+0
HETATM   79  H   UNK     0      -9.856  -0.397  -2.100  0.00  0.00           H+0
HETATM   80  H   UNK     0     -11.206  -0.632  -0.059  0.00  0.00           H+0
HETATM   81  H   UNK     0     -10.040   0.640   0.190  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.553  -1.221   1.431  0.00  0.00           H+0
HETATM   83  H   UNK     0     -11.200  -1.230   2.763  0.00  0.00           H+0
HETATM   84  H   UNK     0      -9.641  -0.618   3.369  0.00  0.00           H+0
HETATM   85  H   UNK     0     -10.665   0.412   2.280  0.00  0.00           H+0
HETATM   86  H   UNK     0     -11.200  -2.507   0.733  0.00  0.00           H+0
HETATM   87  H   UNK     0     -10.150  -3.137   2.057  0.00  0.00           H+0
HETATM   88  H   UNK     0      -9.505  -3.126   0.323  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.536  -0.075  -0.731  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.121  -2.502  -0.720  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.436  -1.573  -2.215  0.00  0.00           H+0
HETATM   92  H   UNK     0       9.470  -3.111  -1.436  0.00  0.00           H+0
HETATM   93  H   UNK     0      12.242  -0.879  -1.451  0.00  0.00           H+0
HETATM   94  H   UNK     0      11.928  -1.999  -0.100  0.00  0.00           H+0
HETATM   95  H   UNK     0      11.642  -2.588  -1.759  0.00  0.00           H+0
HETATM   96  H   UNK     0      10.257   0.394   0.328  0.00  0.00           H+0
HETATM   97  H   UNK     0      10.580   0.852  -1.359  0.00  0.00           H+0
HETATM   98  H   UNK     0       8.253   1.586  -0.492  0.00  0.00           H+0
HETATM   99  H   UNK     0       8.316   0.719  -2.037  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    1    3   29                                                  
CONECT    3    2    4   38   39                                             
CONECT    4    3    5   40   41                                             
CONECT    5    4    6   42                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   43   44   45                                             
CONECT    8    6    9   46   47                                             
CONECT    9    8   10   48   49                                             
CONECT   10    9   11   50   51                                             
CONECT   11   10   12   13   52                                             
CONECT   12   11   53   54   55                                             
CONECT   13   11   14   56   57                                             
CONECT   14   13   15   58   59                                             
CONECT   15   14   16   60   61                                             
CONECT   16   15   17   18   62                                             
CONECT   17   16   63   64   65                                             
CONECT   18   16   19   66   67                                             
CONECT   19   18   20   68   69                                             
CONECT   20   19   21   70   71                                             
CONECT   21   20   22   23   72                                             
CONECT   22   21   73   74   75                                             
CONECT   23   21   24   76   77                                             
CONECT   24   23   25   78   79                                             
CONECT   25   24   26   80   81                                             
CONECT   26   25   27   28   82                                             
CONECT   27   26   83   84   85                                             
CONECT   28   26   86   87   88                                             
CONECT   29    2   30   35   89                                             
CONECT   30   29   31   90   91                                             
CONECT   31   30   32   92                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   93   94   95                                             
CONECT   34   32   35   96   97                                             
CONECT   35   34   29   98   99                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   22                                                            
CONECT   74   22                                                            
CONECT   75   22                                                            
CONECT   76   23                                                            
CONECT   77   23                                                            
CONECT   78   24                                                            
CONECT   79   24                                                            
CONECT   80   25                                                            
CONECT   81   25                                                            
CONECT   82   26                                                            
CONECT   83   27                                                            
CONECT   84   27                                                            
CONECT   85   27                                                            
CONECT   86   28                                                            
CONECT   87   28                                                            
CONECT   88   28                                                            
CONECT   89   29                                                            
CONECT   90   30                                                            
CONECT   91   30                                                            
CONECT   92   31                                                            
CONECT   93   33                                                            
CONECT   94   33                                                            
CONECT   95   33                                                            
CONECT   96   34                                                            
CONECT   97   34                                                            
CONECT   98   35                                                            
CONECT   99   35                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  198    0
END

RDKit          3D

99 99  0  0  0  0  0  0  0  0999 V2000
    8.0994   -1.6897    1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7380   -0.5211    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6253    0.6272    1.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416    1.1723    2.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6171    1.6315    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196    1.2337    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9717    1.8590   -0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667    0.2218    1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477    0.6665    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    1.0237    0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8778   -0.0722   -0.2328 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2473   -1.2491    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    0.5166   -1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782    1.2657   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    0.4805   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304    1.2794    0.1861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0329    2.4697    1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833    1.8091   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7121    0.8484   -1.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7249   -0.1454   -1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1532    0.2972   -1.3736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1543    1.1129   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9731   -0.9528   -1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4211   -0.9285   -1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0655   -0.4235    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6284   -1.1878    1.2733 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3163   -0.6287    2.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1387   -2.6194    1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5231   -0.4156   -0.4373 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7506   -1.7319   -1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1947   -2.0786   -1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1675   -1.2059   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5933   -1.6911   -1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9284    0.2295   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5106    0.6247   -0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2813   -1.6978    2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1928   -2.5459    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0273    0.3638    2.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3140    1.4189    1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3225    2.0844    2.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127    0.3991    2.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503    2.3725    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062    2.8702   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    1.1520   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164    1.9699   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253   -0.5808    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2403   -0.3720    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554    1.6280    2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9587   -0.0035    2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334    1.4563    1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659    1.8752    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176   -0.4397   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196   -1.1642    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221   -1.6730   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -2.1161    0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570   -0.3389   -1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253    1.1217   -1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105    1.7702   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    2.1351   -0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243   -0.3969   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897    0.1459    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0027    0.6158    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    3.2948    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3332    2.1578    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308    2.8695    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241    2.5502   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4463    2.4695   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1291    1.5044   -2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8096    0.3922   -2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4725   -0.8914   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8460   -0.7943   -2.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4733    0.9256   -2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2063    0.9633    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2063    2.2114   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9553    0.9258    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7924   -1.5306   -2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4973   -1.6484   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7794   -1.9958   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8560   -0.3971   -2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2062   -0.6320   -0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0397    0.6401    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5533   -1.2211    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2004   -1.2305    2.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6412   -0.6180    3.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6648    0.4121    2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2003   -2.5070    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1500   -3.1373    2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5052   -3.1264    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5360   -0.0750   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1209   -2.5017   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4365   -1.5728   -2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4703   -3.1108   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2415   -0.8792   -1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9285   -1.9986   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6418   -2.5876   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2568    0.3935    0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5798    0.8520   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2534    1.5863   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3164    0.7193   -2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
  2 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 29  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  6
 12 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  1
 17 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  6
 22 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  1
 27 83  1  0
 27 84  1  0
 27 85  1  0
 28 86  1  0
 28 87  1  0
 28 88  1  0
 29 89  1  1
 30 90  1  0
 30 91  1  0
 31 92  1  0
 33 93  1  0
 33 94  1  0
 33 95  1  0
 34 96  1  0
 34 97  1  0
 35 98  1  0
 35 99  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₅H₆₄

Average Mass

484.8970 Da

Monoisotopic Mass

484.50080 Da

IUPAC Name

(4S)-1-methyl-4-[(5Z,10S,14S,18R)-6,10,14,18,22-pentamethyltricosa-1,5-dien-2-yl]cyclohex-1-ene

Traditional Name

(4S)-1-methyl-4-[(5Z,10S,14S,18R)-6,10,14,18,22-pentamethyltricosa-1,5-dien-2-yl]cyclohex-1-ene

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)CCCC(C)CCCC(C)CCC\C(C)=C/CCC(=C)C1CCC(C)=CC1

InChI Identifier

InChI=1S/C35H64/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-34(8)35-26-24-33(7)25-27-35/h22,24,28-31,35H,8-21,23,25-27H2,1-7H3/b32-22-

InChI Key

HYJZKCOWAKHVCB-JDCMOKTRSA-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
Mycobacterium sp.	NPAtlas	18843409

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Branched unsaturated hydrocarbon
Cycloalkene
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

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	10.32	ALOGPS
logP	13.14	ChemAxon
logS	-7.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	162.09 m³·mol⁻¹	ChemAxon
Polarizability	65.72 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA012470

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28285668

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25135395

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sato T, Kigawa A, Takagi R, Adachi T, Hoshino T: Biosynthesis of a novel cyclic C35-terpene via the cyclisation of a Z-type C35-polyprenyl diphosphate obtained from a nonpathogenic Mycobacterium species. Org Biomol Chem. 2008 Oct 21;6(20):3788-94. doi: 10.1039/b808513g. Epub 2008 Aug 19. [PubMed:18843409 ]

Showing NP-Card for Heptaprenylcycline (NP0008034)

MOL for NP0008034 (Heptaprenylcycline)

3D MOL for NP0008034 (Heptaprenylcycline)

3D SDF for NP0008034 (Heptaprenylcycline)

3D-SDF for NP0008034 (Heptaprenylcycline)

PDB for NP0008034 (Heptaprenylcycline)

3D PDB for NP0008034 (Heptaprenylcycline)

SMILES for NP0008034 (Heptaprenylcycline)

INCHI for NP0008034 (Heptaprenylcycline)

Structure for NP0008034 (Heptaprenylcycline)

3D Structure for NP0008034 (Heptaprenylcycline)