NP-MRD: Showing NP-Card for spirocaracolitone 11 (NP0039577)

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Record Information

Version

2.0

Created at

2021-06-20 21:58:11 UTC

Updated at

2021-06-30 00:12:59 UTC

NP-MRD ID

NP0039577

Secondary Accession Numbers

None

Natural Product Identification

Common Name

spirocaracolitone 11

Provided By

JEOL Database JEOL Logo

Description

(18S)-2-Oxo-3-methoxy-7alpha,11beta,16beta,22alpha,25-pentaacetoxy-12alpha-methyl-18-hydroxy-8,13-cyclo-8,14-seco-27-norfriedela-3,14-diene-29-oic acid gamma-lactone belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. spirocaracolitone 11 is found in Ruptiliocarpon caracolito. spirocaracolitone 11 was first documented in 2010 (Asim, M., et al.). Based on a literature review very few articles have been published on (18S)-2-Oxo-3-methoxy-7alpha,11beta,16beta,22alpha,25-pentaacetoxy-12alpha-methyl-18-hydroxy-8,13-cyclo-8,14-seco-27-norfriedela-3,14-diene-29-oic acid gamma-lactone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123583D          

109114  0  0  0  0            999 V2000
   -1.5355    6.5410   -3.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279    5.3478   -3.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678    4.2438   -3.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409    3.0709   -3.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2505    2.9700   -5.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    1.7801   -2.8009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6329    0.9501   -2.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307    0.9427   -3.3291 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4011   -0.1564   -2.3749 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5857   -0.7310   -2.9460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032   -1.7011   -3.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7250   -2.2082   -4.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192   -2.1296   -4.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    0.5121   -1.0267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5730    1.0685   -0.3489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6702    0.0115   -0.0192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9079    0.6250    0.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8706   -0.2439    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1116    0.5078    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7465   -1.4581    0.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726    2.2210   -1.3090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1964    3.1173   -0.7885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3563    4.3390   -1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433    5.3674   -1.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659    1.5849    0.9704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9282    1.8360    1.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246    2.9119    2.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708    3.0567    3.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483    3.6509    2.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174    0.4232    1.4013 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7926    0.7560    2.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -0.1053    0.0649 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7446   -1.6658    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -2.4835    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399   -2.3793   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908   -1.8297   -0.6423 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1668   -2.8003   -0.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8335   -3.4891   -1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8315   -4.4094   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6642   -3.3827   -2.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569   -0.4882    0.0881 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6282   -0.7447    1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8384    0.0914   -0.4154 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0022   -0.1542   -1.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2528   -0.4388   -2.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2353   -0.5926   -3.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2523   -0.5293   -1.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583    1.6141   -0.2144 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6651    2.3587   -0.5877 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8403    3.8702   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5274    1.8939    0.3075 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2476    0.4893   -0.2329 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3537    0.7676   -1.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352    1.8690   -1.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    2.3298   -3.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    7.1780   -4.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481    7.0888   -2.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6090    6.3420   -2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449    2.0977   -5.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736    2.8861   -5.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016    3.8366   -5.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445   -0.0697   -2.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5059    1.4092   -2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788    0.8424   -4.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090    1.6171   -3.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809    0.4810   -4.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -0.9432   -2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -2.6288   -5.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950   -2.9788   -3.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446   -1.3875   -4.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558    1.4268   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680   -0.6292    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677   -0.6496   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4947    1.0423    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8748   -0.1976    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8933    1.2049    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099    2.9082   -1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1717    2.6297   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543    3.4753    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    2.4941    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289    2.1767    4.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016    3.1872    3.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134    3.9403    4.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -0.3735    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983    0.8308    3.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    1.7178    2.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919   -0.0291    2.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -2.2486   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396   -2.3488    1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801   -3.5604    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702   -3.4640   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212   -1.7011   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3192   -5.1171    0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3514   -4.9725   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5677   -3.8271    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -1.3211    2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308   -1.3327    1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7343    0.1814    2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6552   -0.4042    0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4259   -1.2631   -4.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1807   -1.0328   -4.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1113    0.3866   -4.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879    1.9987   -0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2044    1.8211    0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6385    4.1903   -1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0950    4.2129    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261    4.3874   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    2.5551    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246    1.9354    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0  0  0  0
  6  7  1  1  0  0  0
  3  4  2  0  0  0  0
 15 16  1  1  0  0  0
  4  6  1  0  0  0  0
 25 26  1  0  0  0  0
 21 22  1  0  0  0  0
 30 31  1  0  0  0  0
  3  2  1  0  0  0  0
 36 37  1  0  0  0  0
 15 14  1  0  0  0  0
 41 42  1  1  0  0  0
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 49 50  1  6  0  0  0
 36 35  1  0  0  0  0
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 52 53  1  6  0  0  0
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 14 32  1  0  0  0  0
 33 34  1  0  0  0  0
 32 30  1  0  0  0  0
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 41 52  1  0  0  0  0
 45 47  2  0  0  0  0
 32 52  1  0  0  0  0
 16 17  1  0  0  0  0
 32 33  1  1  0  0  0
 17 18  1  0  0  0  0
 21  6  1  0  0  0  0
 18 19  1  0  0  0  0
 21 15  1  0  0  0  0
 18 20  2  0  0  0  0
  6  8  1  0  0  0  0
 26 27  1  0  0  0  0
  8  9  1  0  0  0  0
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M  END

     RDKit          3D

109114  0  0  0  0  0  0  0  0999 V2000
   -1.5355    6.5410   -3.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279    5.3478   -3.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678    4.2438   -3.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409    3.0709   -3.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2505    2.9700   -5.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    1.7801   -2.8009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6329    0.9501   -2.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4011   -0.1564   -2.3749 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5857   -0.7310   -2.9460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032   -1.7011   -3.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7250   -2.2082   -4.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192   -2.1296   -4.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6702    0.0115   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8706   -0.2439    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1116    0.5078    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7465   -1.4581    0.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3563    4.3390   -1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0659    1.5849    0.9704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9282    1.8360    1.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246    2.9119    2.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708    3.0567    3.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202123583D          

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M  END
> <DATABASE_ID>
NP0039577

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(C([H])([H])[H])[C@@]2([C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3(C([H])([H])OC(=O)C([H])([H])[H])[C@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2(C(=C(OC([H])([H])[H])C(=O)C([H])([H])[C@@]32[H])C([H])([H])[H])C([H])([H])[H])[C@@]23OC(=O)[C@@](C([H])([H])[H])(C2([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3(C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H54O14/c1-19-13-30(52-24(6)44)38(11)31(53-25(7)45)16-36(9)17-40(38,55-35(36)48)41(19)21(3)34(54-26(8)46)39(18-50-22(4)42)29-14-27(47)32(49-12)20(2)37(29,10)15-28(33(39)41)51-23(5)43/h13,21,28-31,33-34H,14-18H2,1-12H3/t21-,28+,29+,30-,31-,33-,34-,36+,37+,38-,39-,40+,41-/m0/s1

> <INCHI_KEY>
GEUWXNQZCXNOOI-JGIKGJEDSA-N

> <FORMULA>
C41H54O14

> <MOLECULAR_WEIGHT>
770.869

> <EXACT_MASS>
770.351356419

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
79.79723964777278

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,1'S,2R,3S,3aS,4R,5'S,5aS,6'R,7'S,9'R,9aR,9bS)-1,4,5',7'-tetrakis(acetyloxy)-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-1,2,3a,4,5,5a,8,9,9a,9b-decahydro-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0^{1,6}]dodecan]-3'-en-9b-yl]methyl acetate

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
2.0003320309999983

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.47996197925027

> <JCHEM_PKA_STRONGEST_BASIC>
-4.880746560984953

> <JCHEM_POLAR_SURFACE_AREA>
184.1

> <JCHEM_REFRACTIVITY>
191.69130000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,1'S,2R,3S,3aS,4R,5'S,5aS,6'R,7'S,9'R,9aR,9bS)-1,4,5',7'-tetrakis(acetyloxy)-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1H-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0^{1,6}]dodecan]-3'-en-9b-ylmethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109114  0  0  0  0  0  0  0  0999 V2000
   -1.5355    6.5410   -3.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279    5.3478   -3.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678    4.2438   -3.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409    3.0709   -3.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2505    2.9700   -5.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    1.7801   -2.8009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6329    0.9501   -2.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307    0.9427   -3.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4011   -0.1564   -2.3749 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5857   -0.7310   -2.9460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032   -1.7011   -3.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7250   -2.2082   -4.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192   -2.1296   -4.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    0.5121   -1.0267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5730    1.0685   -0.3489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6702    0.0115   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079    0.6250    0.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8706   -0.2439    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1116    0.5078    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7465   -1.4581    0.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726    2.2210   -1.3090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1964    3.1173   -0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3563    4.3390   -1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433    5.3674   -1.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659    1.5849    0.9704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9282    1.8360    1.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8708    3.0567    3.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483    3.6509    2.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174    0.4232    1.4013 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7926    0.7560    2.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -0.1053    0.0649 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7446   -1.6658    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -2.4835    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399   -2.3793   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908   -1.8297   -0.6423 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1668   -2.8003   -0.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8335   -3.4891   -1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8315   -4.4094   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6642   -3.3827   -2.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569   -0.4882    0.0881 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6282   -0.7447    1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8384    0.0914   -0.4154 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0022   -0.1542   -1.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2528   -0.4388   -2.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2353   -0.5926   -3.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2523   -0.5293   -1.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583    1.6141   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651    2.3587   -0.5877 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8403    3.8702   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5274    1.8939    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476    0.4893   -0.2329 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3537    0.7676   -1.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352    1.8690   -1.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    2.3298   -3.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    7.1780   -4.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481    7.0888   -2.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6090    6.3420   -2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449    2.0977   -5.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736    2.8861   -5.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016    3.8366   -5.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445   -0.0697   -2.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5059    1.4092   -2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788    0.8424   -4.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090    1.6171   -3.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809    0.4810   -4.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -0.9432   -2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -2.6288   -5.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950   -2.9788   -3.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446   -1.3875   -4.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558    1.4268   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680   -0.6292    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677   -0.6496   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4947    1.0423    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8748   -0.1976    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8933    1.2049    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099    2.9082   -1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1717    2.6297   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543    3.4753    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7134    3.9403    4.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -0.3735    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983    0.8308    3.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    1.7178    2.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919   -0.0291    2.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -2.2486   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6801   -3.5604    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702   -3.4640   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212   -1.7011   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3192   -5.1171    0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3514   -4.9725   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5677   -3.8271    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -1.3211    2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308   -1.3327    1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7343    0.1814    2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6552   -0.4042    0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4259   -1.2631   -4.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1807   -1.0328   -4.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1113    0.3866   -4.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879    1.9987   -0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2044    1.8211    0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6385    4.1903   -1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0950    4.2129    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261    4.3874   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    2.5551    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246    1.9354    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
  6  7  1  1
  3  4  2  0
 15 16  1  1
  4  6  1  0
 25 26  1  0
 21 22  1  0
 30 31  1  0
  3  2  1  0
 36 37  1  0
 15 14  1  0
 41 42  1  1
 41 36  1  0
 49 50  1  6
 36 35  1  0
 49 54  1  0
 35 33  2  0
 52 53  1  6
 53 54  1  0
 54 55  2  0
 14 32  1  0
 33 34  1  0
 32 30  1  0
 43 44  1  0
 30 25  1  0
 44 45  1  0
 25 15  1  0
 45 46  1  0
 41 52  1  0
 45 47  2  0
 32 52  1  0
 16 17  1  0
 32 33  1  1
 17 18  1  0
 21  6  1  0
 18 19  1  0
 21 15  1  0
 18 20  2  0
  6  8  1  0
 26 27  1  0
  8  9  1  0
 27 28  1  0
 41 43  1  0
 27 29  2  0
 52 51  1  0
 37 38  1  0
 51 49  1  0
 38 39  1  0
 49 48  1  0
 38 40  2  0
 48 43  1  0
  2  1  1  0
  9 14  1  0
  9 10  1  0
  4  5  1  0
 10 11  1  0
 23  3  1  0
 11 12  1  0
 23 24  2  0
 11 13  2  0
 36 92  1  6
 35 91  1  0
 21 77  1  6
  8 65  1  0
  8 66  1  0
  9 67  1  1
 22 78  1  0
 22 79  1  0
 14 71  1  6
 30 84  1  1
 25 80  1  6
 51108  1  0
 51109  1  0
 48103  1  0
 48104  1  0
 43 99  1  1
  5 59  1  0
  5 60  1  0
  5 61  1  0
  7 62  1  0
  7 63  1  0
  7 64  1  0
 16 72  1  0
 16 73  1  0
 31 85  1  0
 31 86  1  0
 31 87  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
 50105  1  0
 50106  1  0
 50107  1  0
 34 88  1  0
 34 89  1  0
 34 90  1  0
 46100  1  0
 46101  1  0
 46102  1  0
 19 74  1  0
 19 75  1  0
 19 76  1  0
 28 81  1  0
 28 82  1  0
 28 83  1  0
 39 93  1  0
 39 94  1  0
 39 95  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
 12 68  1  0
 12 69  1  0
 12 70  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.536   6.541  -3.438  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.128   5.348  -3.945  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.968   4.244  -3.118  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.541   3.071  -3.642  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.250   2.970  -5.129  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.343   1.780  -2.801  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.633   0.950  -3.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.131   0.943  -3.329  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.401  -0.156  -2.375  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.586  -0.731  -2.946  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.403  -1.701  -3.881  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.725  -2.208  -4.370  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.319  -2.130  -4.252  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.724   0.512  -1.027  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.573   1.069  -0.349  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.670   0.012  -0.019  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.908   0.625   0.362  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.871  -0.244   0.778  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.112   0.508   1.148  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.747  -1.458   0.842  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.073   2.221  -1.309  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.196   3.117  -0.789  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.356   4.339  -1.663  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.843   5.367  -1.193  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.066   1.585   0.970  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.928   1.836   1.972  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.725   2.912   2.783  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.871   3.057   3.735  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.248   3.651   2.747  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.017   0.423   1.401  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.793   0.756   2.669  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.728  -0.105   0.065  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.745  -1.666   0.012  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.500  -2.483   0.283  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.840  -2.379  -0.318  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.191  -1.830  -0.642  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.167  -2.800  -0.208  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.833  -3.489  -1.172  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.832  -4.409  -0.539  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.664  -3.383  -2.378  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.457  -0.488   0.088  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.628  -0.745   1.608  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.838   0.091  -0.415  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.002  -0.154  -1.832  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.253  -0.439  -2.287  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.235  -0.593  -3.776  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.252  -0.529  -1.588  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.958   1.614  -0.214  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.665   2.359  -0.588  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.840   3.870  -0.550  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.527   1.894   0.308  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.248   0.489  -0.233  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.354   0.768  -1.671  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.135   1.869  -1.912  0.00  0.00           C+0
HETATM   55  O   UNK     0       4.362   2.330  -3.016  0.00  0.00           O+0
HETATM   56  H   UNK     0      -1.288   7.178  -4.293  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.248   7.089  -2.815  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.609   6.342  -2.888  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.745   2.098  -5.566  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.174   2.886  -5.304  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.602   3.837  -5.697  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.545  -0.070  -2.628  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.506   1.409  -2.527  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.879   0.842  -4.063  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.709   1.617  -3.554  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.381   0.481  -4.293  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.345  -0.943  -2.248  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.601  -2.629  -5.372  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.095  -2.979  -3.691  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.445  -1.387  -4.439  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.256   1.427  -1.323  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.368  -0.629   0.809  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.868  -0.650  -0.860  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.495   1.042   0.275  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.875  -0.198   1.489  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.893   1.205   1.961  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.210   2.908  -1.375  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.172   2.630  -0.755  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.954   3.475   0.216  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.640   2.494   0.763  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.929   2.177   4.380  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.802   3.187   3.177  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.713   3.940   4.360  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.368  -0.374   1.770  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.098   0.831   3.516  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.301   1.718   2.627  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.492  -0.029   2.943  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.291  -2.249  -0.427  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.140  -2.349   1.305  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.680  -3.560   0.176  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.770  -3.464  -0.397  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.221  -1.701  -1.729  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.319  -5.117   0.118  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.351  -4.973  -1.319  0.00  0.00           H+0
HETATM   95  H   UNK     0       7.568  -3.827   0.021  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.799  -1.321   2.023  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.531  -1.333   1.815  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.734   0.181   2.178  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.655  -0.404   0.123  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.426  -1.263  -4.076  0.00  0.00           H+0
HETATM  101  H   UNK     0       8.181  -1.033  -4.106  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.111   0.387  -4.245  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.788   1.999  -0.821  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.204   1.821   0.835  0.00  0.00           H+0
HETATM  105  H   UNK     0       5.638   4.190  -1.229  0.00  0.00           H+0
HETATM  106  H   UNK     0       5.095   4.213   0.459  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.926   4.387  -0.863  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.668   2.555   0.167  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.825   1.935   1.354  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    3    1                                                       
CONECT    3    4    2   23                                                  
CONECT    4    3    6    5                                                  
CONECT    5    4   59   60   61                                             
CONECT    6    7    4   21    8                                             
CONECT    7    6   62   63   64                                             
CONECT    8    6    9   65   66                                             
CONECT    9    8   14   10   67                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11   68   69   70                                             
CONECT   13   11                                                            
CONECT   14   15   32    9   71                                             
CONECT   15   16   14   25   21                                             
CONECT   16   15   17   72   73                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   74   75   76                                             
CONECT   20   18                                                            
CONECT   21   22    6   15   77                                             
CONECT   22   23   21   78   79                                             
CONECT   23   22    3   24                                                  
CONECT   24   23                                                            
CONECT   25   26   30   15   80                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   81   82   83                                             
CONECT   29   27                                                            
CONECT   30   31   32   25   84                                             
CONECT   31   30   85   86   87                                             
CONECT   32   14   30   52   33                                             
CONECT   33   35   34   32                                                  
CONECT   34   33   88   89   90                                             
CONECT   35   36   33   91                                                  
CONECT   36   37   41   35   92                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38   93   94   95                                             
CONECT   40   38                                                            
CONECT   41   42   36   52   43                                             
CONECT   42   41   96   97   98                                             
CONECT   43   44   41   48   99                                             
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45  100  101  102                                             
CONECT   47   45                                                            
CONECT   48   49   43  103  104                                             
CONECT   49   50   54   51   48                                             
CONECT   50   49  105  106  107                                             
CONECT   51   52   49  108  109                                             
CONECT   52   53   41   32   51                                             
CONECT   53   52   54                                                       
CONECT   54   49   53   55                                                  
CONECT   55   54                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    5                                                            
CONECT   60    5                                                            
CONECT   61    5                                                            
CONECT   62    7                                                            
CONECT   63    7                                                            
CONECT   64    7                                                            
CONECT   65    8                                                            
CONECT   66    8                                                            
CONECT   67    9                                                            
CONECT   68   12                                                            
CONECT   69   12                                                            
CONECT   70   12                                                            
CONECT   71   14                                                            
CONECT   72   16                                                            
CONECT   73   16                                                            
CONECT   74   19                                                            
CONECT   75   19                                                            
CONECT   76   19                                                            
CONECT   77   21                                                            
CONECT   78   22                                                            
CONECT   79   22                                                            
CONECT   80   25                                                            
CONECT   81   28                                                            
CONECT   82   28                                                            
CONECT   83   28                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   31                                                            
CONECT   87   31                                                            
CONECT   88   34                                                            
CONECT   89   34                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   39                                                            
CONECT   96   42                                                            
CONECT   97   42                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
CONECT  100   46                                                            
CONECT  101   46                                                            
CONECT  102   46                                                            
CONECT  103   48                                                            
CONECT  104   48                                                            
CONECT  105   50                                                            
CONECT  106   50                                                            
CONECT  107   50                                                            
CONECT  108   51                                                            
CONECT  109   51                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  228    0
END

RDKit          3D

109114  0  0  0  0  0  0  0  0999 V2000
   -1.5355    6.5410   -3.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279    5.3478   -3.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678    4.2438   -3.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409    3.0709   -3.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2505    2.9700   -5.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    1.7801   -2.8009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6329    0.9501   -2.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307    0.9427   -3.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
(18S)-2-oxo-3-Methoxy-7a,11b,16b,22a,25-pentaacetoxy-12a-methyl-18-hydroxy-8,13-cyclo-8,14-seco-27-norfriedela-3,14-diene-29-Oate g-lactone	Generator
(18S)-2-oxo-3-Methoxy-7a,11b,16b,22a,25-pentaacetoxy-12a-methyl-18-hydroxy-8,13-cyclo-8,14-seco-27-norfriedela-3,14-diene-29-Oic acid g-lactone	Generator
(18S)-2-oxo-3-Methoxy-7alpha,11beta,16beta,22alpha,25-pentaacetoxy-12alpha-methyl-18-hydroxy-8,13-cyclo-8,14-seco-27-norfriedela-3,14-diene-29-Oate gamma-lactone	Generator
(18S)-2-oxo-3-Methoxy-7α,11β,16β,22α,25-pentaacetoxy-12α-methyl-18-hydroxy-8,13-cyclo-8,14-seco-27-norfriedela-3,14-diene-29-Oate γ-lactone	Generator
(18S)-2-oxo-3-Methoxy-7α,11β,16β,22α,25-pentaacetoxy-12α-methyl-18-hydroxy-8,13-cyclo-8,14-seco-27-norfriedela-3,14-diene-29-Oic acid γ-lactone	Generator

Chemical Formula

C₄₁H₅₄O₁₄

Average Mass

770.8690 Da

Monoisotopic Mass

770.35136 Da

IUPAC Name

[(1S,1'S,2R,3S,3aS,4R,5'S,5aS,6'R,7'S,9'R,9aR,9bS)-1,4,5',7'-tetrakis(acetyloxy)-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-1,2,3a,4,5,5a,8,9,9a,9b-decahydro-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0^{1,6}]dodecan]-3'-en-9b-yl]methyl acetate

Traditional Name

(1S,1'S,2R,3S,3aS,4R,5'S,5aS,6'R,7'S,9'R,9aR,9bS)-1,4,5',7'-tetrakis(acetyloxy)-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1H-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0^{1,6}]dodecan]-3'-en-9b-ylmethyl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C(C([H])([H])[H])[C@@]2([C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3(C([H])([H])OC(=O)C([H])([H])[H])[C@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2(C(=C(OC([H])([H])[H])C(=O)C([H])([H])[C@@]32[H])C([H])([H])[H])C([H])([H])[H])[C@@]23OC(=O)[C@@](C([H])([H])[H])(C2([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3(C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C41H54O14/c1-19-13-30(52-24(6)44)38(11)31(53-25(7)45)16-36(9)17-40(38,55-35(36)48)41(19)21(3)34(54-26(8)46)39(18-50-22(4)42)29-14-27(47)32(49-12)20(2)37(29,10)15-28(33(39)41)51-23(5)43/h13,21,28-31,33-34H,14-18H2,1-12H3/t21-,28+,29+,30-,31-,33-,34-,36+,37+,38-,39-,40+,41-/m0/s1

InChI Key

GEUWXNQZCXNOOI-JGIKGJEDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ruptiliocarpon caracolito	JEOL database	Asim, M., et al, Phytochem. 71, 1418 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Clerodane diterpenoid
Hexacarboxylic acid or derivatives
Caprolactone
Cyclohexenone
Oxepane
Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Cyclic ketone
Lactone
Ketone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	3.66	ALOGPS
logP	2	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	19.48	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	184.1 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	191.69 m³·mol⁻¹	ChemAxon
Polarizability	79.8 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101520123

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Asim, M., et al. (2010). Asim, M., et al, Phytochem. 71, 1418 (2010). Phytochem..

Showing NP-Card for spirocaracolitone 11 (NP0039577)

MOL for NP0039577 (spirocaracolitone 11)

3D MOL for NP0039577 (spirocaracolitone 11)

3D SDF for NP0039577 (spirocaracolitone 11)

3D-SDF for NP0039577 (spirocaracolitone 11)

PDB for NP0039577 (spirocaracolitone 11)

3D PDB for NP0039577 (spirocaracolitone 11)

SMILES for NP0039577 (spirocaracolitone 11)

INCHI for NP0039577 (spirocaracolitone 11)

Structure for NP0039577 (spirocaracolitone 11)

3D Structure for NP0039577 (spirocaracolitone 11)