NP-MRD: Showing NP-Card for Colossolactone V (NP0007818)

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Record Information

Version

1.0

Created at

2020-12-09 05:19:12 UTC

Updated at

2021-07-15 16:58:38 UTC

NP-MRD ID

NP0007818

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Colossolactone V

Provided By

NPAtlas

Description

Colossolactone V belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Colossolactone V is found in Ganoderma. It was first documented in 2008 (PMID: 18547117). Based on a literature review very few articles have been published on Colossolactone V.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119533D          

 98100  0  0  0  0            999 V2000
   -5.8662    0.2376    3.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3609    1.0441    2.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679    1.5258    2.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671    1.2318    3.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964    2.3779    1.6358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8818    1.7633    0.3284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2503    0.5435   -0.1628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5475   -0.6495    0.7046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9579   -1.8517    0.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1832   -3.0003    0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170   -4.3211    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881   -2.9582    2.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795    0.6590   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    0.0800   -1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803   -0.9292   -2.2229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1920   -0.8919   -2.2527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7374    0.3280   -1.5939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1733    0.4598   -1.8777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1092   -0.4340   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3967    0.0948   -3.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6816    1.7611   -1.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438    0.5331   -1.5371 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3081    1.9288   -2.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729   -0.3604   -2.4297 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5240   -0.1596   -1.9427 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3480    0.6656   -0.7516 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4594    0.9814    0.1619 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4648    1.7804   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492   -0.1054    0.7328 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2996    0.3474    1.7047 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3429    1.2364    1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991    0.8571    1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5936    1.9207    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0370   -0.5016    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3802   -1.4913    1.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4185   -0.7413    1.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -1.1732    1.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409   -2.4772    0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295   -3.6239    1.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310   -2.7280    0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076    0.3225   -0.2294 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7800   -1.1248    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688    1.1617    0.8375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9959    1.4054    0.7126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9158   -0.0430    3.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9369    0.7780    4.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2941   -0.7056    3.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5267    3.2232    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8246    2.9523    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770    2.6226   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0453    1.6736    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6156   -0.7710    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142   -0.4775    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4665   -4.9742    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3582   -4.8426   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -4.1960    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162   -1.9290   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538   -0.7783   -3.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024   -1.8498   -1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570   -0.7800   -3.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397    1.1938   -2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7278   -1.4800   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0181   -0.5655   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5546   -0.0512   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7294    0.6461   -4.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4383   -1.0005   -3.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4372    0.4370   -3.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2045    2.2968   -2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471    2.0721   -2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848    2.1024   -2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838    2.7275   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816   -1.4084   -2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.0445   -3.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158   -1.1379   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031    0.3604   -2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363    1.7218   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050    1.7134    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    1.8526   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219    2.8315   -0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858    1.2441   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8700   -0.6153   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6452   -0.4668    2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500    0.9769    2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1308    2.3230    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5368    1.7107    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6936    1.7519   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1907    2.9239    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1267   -0.1989    1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -4.4908    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   -3.8581    2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -3.2735    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007   -1.8517   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3055   -1.3323    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -1.2935    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590    0.6027    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460    2.1102    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033    1.2387    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833    2.5145    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 17  7  1  0  0  0  0
 41 22  1  0  0  0  0
 44 13  1  0  0  0  0
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  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
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 17 61  1  6  0  0  0
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M  END

     RDKit          3D

 98100  0  0  0  0  0  0  0  0999 V2000
   -5.8662    0.2376    3.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3609    1.0441    2.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679    1.5258    2.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671    1.2318    3.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964    2.3779    1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8818    1.7633    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503    0.5435   -0.1628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5475   -0.6495    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -1.8517    0.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1832   -3.0003    0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170   -4.3211    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881   -2.9582    2.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795    0.6590   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    0.0800   -1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803   -0.9292   -2.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920   -0.8919   -2.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374    0.3280   -1.5939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1733    0.4598   -1.8777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1092   -0.4340   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3967    0.0948   -3.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5880   -1.1732    1.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0295   -3.6239    1.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310   -2.7280    0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076    0.3225   -0.2294 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7800   -1.1248    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688    1.1617    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    1.4054    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9158   -0.0430    3.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9369    0.7780    4.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2941   -0.7056    3.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5267    3.2232    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119533D          

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 17 61  1  6  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
 21 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 25 74  1  0  0  0  0
 25 75  1  0  0  0  0
 26 76  1  6  0  0  0
 27 77  1  1  0  0  0
 28 78  1  0  0  0  0
 28 79  1  0  0  0  0
 28 80  1  0  0  0  0
 29 81  1  6  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 31 84  1  0  0  0  0
 33 85  1  0  0  0  0
 33 86  1  0  0  0  0
 33 87  1  0  0  0  0
 36 88  1  0  0  0  0
 39 89  1  0  0  0  0
 39 90  1  0  0  0  0
 39 91  1  0  0  0  0
 42 92  1  0  0  0  0
 42 93  1  0  0  0  0
 42 94  1  0  0  0  0
 43 95  1  0  0  0  0
 43 96  1  0  0  0  0
 44 97  1  0  0  0  0
 44 98  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007818

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(\[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(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@@](C([H])([H])OC(=O)C([H])([H])[H])(C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])[C@@]([H])(C([H])([H])C3([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O9/c1-21(31(39)40)10-12-28(44-24(4)37)22(2)25-14-17-34(8)26-11-13-29(32(5,6)41)35(20-43-23(3)36,19-16-30(38)42-9)27(26)15-18-33(25,34)7/h10,22,25,28-29,41H,11-20H2,1-9H3,(H,39,40)/b21-10-/t22-,25+,28+,29-,33+,34-,35-/m0/s1

> <INCHI_KEY>
NAIJFFZGPGRMSV-SGTCUYSDSA-N

> <FORMULA>
C35H54O9

> <MOLECULAR_WEIGHT>
618.808

> <EXACT_MASS>
618.376783319

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
68.73452168141895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,5R,6S)-6-[(3R,3aR,6R,7R,9bR)-6-[(acetyloxy)methyl]-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,9b-dimethyl-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,9bH-cyclopenta[a]naphthalen-3-yl]-5-(acetyloxy)-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
4.462629837666666

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.036112255073924

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.562921926688909

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7830044996370544

> <JCHEM_POLAR_SURFACE_AREA>
136.43

> <JCHEM_REFRACTIVITY>
166.53830000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,5R,6S)-6-[(3R,3aR,6R,7R,9bR)-6-[(acetyloxy)methyl]-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,9b-dimethyl-1H,2H,3H,4H,5H,7H,8H,9H-cyclopenta[a]naphthalen-3-yl]-5-(acetyloxy)-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98100  0  0  0  0  0  0  0  0999 V2000
   -5.8662    0.2376    3.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3609    1.0441    2.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679    1.5258    2.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671    1.2318    3.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964    2.3779    1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8818    1.7633    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503    0.5435   -0.1628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5475   -0.6495    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -1.8517    0.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1832   -3.0003    0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170   -4.3211    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881   -2.9582    2.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795    0.6590   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    0.0800   -1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803   -0.9292   -2.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920   -0.8919   -2.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374    0.3280   -1.5939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1733    0.4598   -1.8777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1092   -0.4340   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3967    0.0948   -3.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6816    1.7611   -1.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438    0.5331   -1.5371 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3081    1.9288   -2.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729   -0.3604   -2.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240   -0.1596   -1.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480    0.6656   -0.7516 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4594    0.9814    0.1619 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4648    1.7804   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492   -0.1054    0.7328 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2996    0.3474    1.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3429    1.2364    1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991    0.8571    1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5936    1.9207    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0370   -0.5016    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3802   -1.4913    1.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4185   -0.7413    1.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -1.1732    1.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409   -2.4772    0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295   -3.6239    1.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310   -2.7280    0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076    0.3225   -0.2294 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7800   -1.1248    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688    1.1617    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    1.4054    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9158   -0.0430    3.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9369    0.7780    4.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2941   -0.7056    3.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5267    3.2232    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8246    2.9523    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770    2.6226   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0453    1.6736    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6156   -0.7710    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142   -0.4775    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4665   -4.9742    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3582   -4.8426   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -4.1960    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162   -1.9290   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538   -0.7783   -3.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024   -1.8498   -1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570   -0.7800   -3.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397    1.1938   -2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7278   -1.4800   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0181   -0.5655   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5546   -0.0512   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7294    0.6461   -4.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4383   -1.0005   -3.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4372    0.4370   -3.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2045    2.2968   -2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471    2.0721   -2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848    2.1024   -2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838    2.7275   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816   -1.4084   -2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.0445   -3.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158   -1.1379   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031    0.3604   -2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363    1.7218   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050    1.7134    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    1.8526   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219    2.8315   -0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858    1.2441   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8700   -0.6153   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6452   -0.4668    2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500    0.9769    2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1308    2.3230    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5368    1.7107    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6936    1.7519   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1907    2.9239    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1267   -0.1989    1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -4.4908    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   -3.8581    2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -3.2735    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007   -1.8517   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3055   -1.3323    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -1.2935    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590    0.6027    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460    2.1102    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033    1.2387    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833    2.5145    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  6
 14 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 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  2  0
 34 36  1  0
 29 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 26 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  0
 17  7  1  0
 41 22  1  0
 44 13  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  8 52  1  0
  8 53  1  0
 11 54  1  0
 11 55  1  0
 11 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  6
 19 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 23 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  6
 27 77  1  1
 28 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  6
 30 82  1  0
 30 83  1  0
 31 84  1  0
 33 85  1  0
 33 86  1  0
 33 87  1  0
 36 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 42 92  1  0
 42 93  1  0
 42 94  1  0
 43 95  1  0
 43 96  1  0
 44 97  1  0
 44 98  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      -5.866   0.238   3.903  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.361   1.044   2.880  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.068   1.526   2.802  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.267   1.232   3.705  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.696   2.378   1.636  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.882   1.763   0.328  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.250   0.544  -0.163  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.547  -0.650   0.705  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.958  -1.852   0.247  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.183  -3.000   0.992  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.617  -4.321   0.612  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.888  -2.958   2.033  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.780   0.659  -0.281  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.121   0.080  -1.320  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.680  -0.929  -2.223  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.192  -0.892  -2.253  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.737   0.328  -1.594  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.173   0.460  -1.878  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.109  -0.434  -1.159  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.397   0.095  -3.378  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.682   1.761  -1.863  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.244   0.533  -1.537  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.308   1.929  -2.064  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.073  -0.360  -2.430  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.524  -0.160  -1.943  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.348   0.666  -0.752  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.459   0.981   0.162  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.465   1.780  -0.720  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.249  -0.105   0.733  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.300   0.347   1.705  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.343   1.236   1.279  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.599   0.857   1.118  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.594   1.921   0.664  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.037  -0.502   1.319  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.380  -1.491   1.643  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.418  -0.741   1.117  0.00  0.00           O+0
HETATM   37  O   UNK     0       3.588  -1.173   1.346  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.741  -2.477   0.981  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.030  -3.624   1.641  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.531  -2.728   0.028  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.008   0.323  -0.229  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.780  -1.125   0.140  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.469   1.162   0.838  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.996   1.405   0.713  0.00  0.00           C+0
HETATM   45  H   UNK     0      -6.916  -0.043   3.600  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.937   0.778   4.883  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.294  -0.706   3.986  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.527   3.223   1.732  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.825   2.952   1.895  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.777   2.623  -0.441  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.045   1.674   0.254  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.616  -0.771   0.967  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.014  -0.478   1.667  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.466  -4.974   1.503  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.358  -4.843  -0.027  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.694  -4.196   0.016  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.316  -1.929  -1.946  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.254  -0.778  -3.265  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.602  -1.850  -1.966  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.457  -0.780  -3.348  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.240   1.194  -2.142  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.728  -1.480  -1.041  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.018  -0.566  -1.825  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.555  -0.051  -0.226  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.729   0.646  -4.031  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.438  -1.000  -3.515  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.437   0.437  -3.586  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.205   2.297  -2.548  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.047   2.072  -2.891  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.685   2.102  -2.582  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.384   2.728  -1.333  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.782  -1.408  -2.411  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.999   0.045  -3.458  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.016  -1.138  -1.802  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.103   0.360  -2.725  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.136   1.722  -1.218  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.105   1.713   0.894  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.980   1.853  -1.748  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.522   2.832  -0.406  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.386   1.244  -0.890  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.870  -0.615  -0.096  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.645  -0.467   2.376  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.650   0.977   2.464  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.131   2.323   1.089  0.00  0.00           H+0
HETATM   85  H   UNK     0       9.537   1.711   1.179  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.694   1.752  -0.428  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.191   2.924   0.878  0.00  0.00           H+0
HETATM   88  H   UNK     0      10.127  -0.199   1.586  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.967  -4.491   0.953  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.637  -3.858   2.560  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.048  -3.273   2.007  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.301  -1.852  -0.489  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.306  -1.332   0.023  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.927  -1.294   1.252  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.659   0.603   1.816  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.046   2.110   1.015  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.403   1.239   1.757  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.083   2.515   0.550  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   48   49                                             
CONECT    6    5    7   50   51                                             
CONECT    7    6    8   13   17                                             
CONECT    8    7    9   52   53                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   54   55   56                                             
CONECT   12   10                                                            
CONECT   13    7   14   44                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16   57   58                                             
CONECT   16   15   17   59   60                                             
CONECT   17   16   18    7   61                                             
CONECT   18   17   19   20   21                                             
CONECT   19   18   62   63   64                                             
CONECT   20   18   65   66   67                                             
CONECT   21   18   68                                                       
CONECT   22   14   23   24   41                                             
CONECT   23   22   69   70   71                                             
CONECT   24   22   25   72   73                                             
CONECT   25   24   26   74   75                                             
CONECT   26   25   27   41   76                                             
CONECT   27   26   28   29   77                                             
CONECT   28   27   78   79   80                                             
CONECT   29   27   30   37   81                                             
CONECT   30   29   31   82   83                                             
CONECT   31   30   32   84                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   85   86   87                                             
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   88                                                       
CONECT   37   29   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38   89   90   91                                             
CONECT   40   38                                                            
CONECT   41   26   42   43   22                                             
CONECT   42   41   92   93   94                                             
CONECT   43   41   44   95   96                                             
CONECT   44   43   13   97   98                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    5                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    6                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   33                                                            
CONECT   86   33                                                            
CONECT   87   33                                                            
CONECT   88   36                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
CONECT   94   42                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
CONECT   97   44                                                            
CONECT   98   44                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  200    0
END

RDKit          3D

98100  0  0  0  0  0  0  0  0999 V2000
   -5.8662    0.2376    3.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3609    1.0441    2.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679    1.5258    2.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671    1.2318    3.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964    2.3779    1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8818    1.7633    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503    0.5435   -0.1628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5475   -0.6495    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -1.8517    0.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1832   -3.0003    0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170   -4.3211    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881   -2.9582    2.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795    0.6590   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    0.0800   -1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803   -0.9292   -2.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920   -0.8919   -2.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374    0.3280   -1.5939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1733    0.4598   -1.8777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1092   -0.4340   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3967    0.0948   -3.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6816    1.7611   -1.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438    0.5331   -1.5371 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3081    1.9288   -2.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729   -0.3604   -2.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240   -0.1596   -1.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480    0.6656   -0.7516 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4594    0.9814    0.1619 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4648    1.7804   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492   -0.1054    0.7328 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2996    0.3474    1.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3429    1.2364    1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991    0.8571    1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5936    1.9207    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0370   -0.5016    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3802   -1.4913    1.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4185   -0.7413    1.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -1.1732    1.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409   -2.4772    0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295   -3.6239    1.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310   -2.7280    0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076    0.3225   -0.2294 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7800   -1.1248    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688    1.1617    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    1.4054    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9158   -0.0430    3.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9369    0.7780    4.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2941   -0.7056    3.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5267    3.2232    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8246    2.9523    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770    2.6226   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0453    1.6736    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6156   -0.7710    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142   -0.4775    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4665   -4.9742    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3582   -4.8426   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -4.1960    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162   -1.9290   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538   -0.7783   -3.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024   -1.8498   -1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570   -0.7800   -3.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397    1.1938   -2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7278   -1.4800   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0181   -0.5655   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5546   -0.0512   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7294    0.6461   -4.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4383   -1.0005   -3.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4372    0.4370   -3.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2045    2.2968   -2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471    2.0721   -2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848    2.1024   -2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838    2.7275   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816   -1.4084   -2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.0445   -3.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158   -1.1379   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031    0.3604   -2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363    1.7218   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050    1.7134    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    1.8526   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219    2.8315   -0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858    1.2441   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8700   -0.6153   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6452   -0.4668    2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500    0.9769    2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1308    2.3230    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5368    1.7107    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6936    1.7519   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1907    2.9239    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1267   -0.1989    1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -4.4908    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   -3.8581    2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -3.2735    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007   -1.8517   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3055   -1.3323    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -1.2935    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590    0.6027    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460    2.1102    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033    1.2387    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833    2.5145    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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  7 13  1  0
 13 14  2  0
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 15 16  1  0
 16 17  1  0
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 14 22  1  0
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 24 25  1  0
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 26 27  1  0
 27 28  1  0
 27 29  1  0
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 32 33  1  0
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 26 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  0
 17  7  1  0
 41 22  1  0
 44 13  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  8 52  1  0
  8 53  1  0
 11 54  1  0
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 15 57  1  0
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 44 98  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(22R)-3,4-Seco-19,22-diacetoxy-4-hydroxylanosta-8,24(Z)-dien-3,26-dioic acid 3-methylester	ChEBI
(22R)-3,4-Seco-19,22-diacetoxy-4-hydroxylanosta-8,24(Z)-dien-3,26-dioate 3-methylester	Generator

Chemical Formula

C₃₅H₅₄O₉

Average Mass

618.8080 Da

Monoisotopic Mass

618.37678 Da

IUPAC Name

(2Z,5R,6S)-6-[(3R,3aR,6R,7R,9bR)-6-[(acetyloxy)methyl]-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,9b-dimethyl-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,9bH-cyclopenta[a]naphthalen-3-yl]-5-(acetyloxy)-2-methylhept-2-enoic acid

Traditional Name

(2Z,5R,6S)-6-[(3R,3aR,6R,7R,9bR)-6-[(acetyloxy)methyl]-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,9b-dimethyl-1H,2H,3H,4H,5H,7H,8H,9H-cyclopenta[a]naphthalen-3-yl]-5-(acetyloxy)-2-methylhept-2-enoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)CC[C@@]1(COC(C)=O)[C@@H](CCC2=C1CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)[C@@H](C\C=C(\C)C(O)=O)OC(C)=O)C(C)(C)O

InChI Identifier

InChI=1S/C35H54O9/c1-21(31(39)40)10-12-28(44-24(4)37)22(2)25-14-17-34(8)26-11-13-29(32(5,6)41)35(20-43-23(3)36,19-16-30(38)42-9)27(26)15-18-33(25,34)7/h10,22,25,28-29,41H,11-20H2,1-9H3,(H,39,40)/b21-10-/t22-,25+,28+,29-,33+,34-,35-/m0/s1

InChI Key

NAIJFFZGPGRMSV-SGTCUYSDSA-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
Ganoderma	NPAtlas	18547117

Species Where Detected

Species Name	Source	Reference
Ganoderma colossum	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Tetracarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Tertiary alcohol
Methyl ester
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Alcohol
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

tertiary alcohol (CHEBI:65649 )
dicarboxylic acid monoester (CHEBI:65649 )
acetate ester (CHEBI:65649 )
methyl ester (CHEBI:65649 )
tricyclic triterpenoid (CHEBI:65649 )

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	5.2	ALOGPS
logP	4.46	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.56	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.43 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	166.54 m³·mol⁻¹	ChemAxon
Polarizability	68.73 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA014096

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00038824

Chemspider ID

23328580

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24898463

PDB ID

Not Available

ChEBI ID

65649

Good Scents ID

Not Available

References

General References

El Dine RS, El Halawany AM, Ma CM, Hattori M: Anti-HIV-1 protease activity of lanostane triterpenes from the vietnamese mushroom Ganoderma colossum. J Nat Prod. 2008 Jun;71(6):1022-6. doi: 10.1021/np8001139. Epub 2008 Jun 12. [PubMed:18547117 ]

Showing NP-Card for Colossolactone V (NP0007818)

MOL for NP0007818 (Colossolactone V)

3D MOL for NP0007818 (Colossolactone V)

3D SDF for NP0007818 (Colossolactone V)

3D-SDF for NP0007818 (Colossolactone V)

PDB for NP0007818 (Colossolactone V)

3D PDB for NP0007818 (Colossolactone V)

SMILES for NP0007818 (Colossolactone V)

INCHI for NP0007818 (Colossolactone V)

Structure for NP0007818 (Colossolactone V)

3D Structure for NP0007818 (Colossolactone V)