NP-MRD: Showing NP-Card for Chattamycin A (NP0013583)

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Record Information

Version

2.0

Created at

2021-01-05 22:54:16 UTC

Updated at

2021-07-15 17:14:52 UTC

NP-MRD ID

NP0013583

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chattamycin A

Provided By

NPAtlas

Description

Chattamycin A is found in Streptomyces and Streptomyces chattanoogensis. Based on a literature review very few articles have been published on 9-(4,5-dihydroxy-6-methyloxan-2-yl)-4a,6,8,12b-tetrahydroxy-1-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-3-methyl-7,12-dioxo-1,4,4a,5,6,6a,7,12,12a,12b-decahydrotetraphen-5-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106583D          

 93 98  0  0  0  0            999 V2000
   -7.6820    0.6875    3.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3571    0.3807    3.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5726    0.9256    2.2546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8859   -0.0816    1.4752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2077    0.4168    1.4066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9355   -0.1716    0.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8430    0.1444   -0.9568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8794   -0.6501   -1.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -0.8450   -3.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346   -1.6286   -3.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324   -0.3625   -3.7546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4063   -0.6134   -2.9092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3424   -0.0696   -3.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0965   -2.0326   -2.6087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5176   -3.0453   -3.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797   -4.2438   -3.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883   -5.3083   -4.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719   -4.4784   -1.9208 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -2.0437   -2.4828 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7658   -3.2503   -1.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.9374   -1.5426 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8985   -1.3290   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031   -2.4761   -0.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601   -0.3029    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109    0.7205    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329    1.7141    1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829    1.6600    1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175    0.6375    1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7576    0.5695    1.7654 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1782    1.3691    2.9530 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6784    1.4505    3.0859 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1268    2.7500    2.7718 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2990    0.4676    2.1236 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6983    0.6072    2.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8159    0.7367    0.7201 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2845   -0.4242   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4879    0.9617    0.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843   -0.3608    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397   -1.4364    0.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291    0.7343    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302    1.7810    0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -0.4094   -0.7097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4627    0.1253   -1.5996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1631    1.4856   -1.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6983    1.7977    0.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    2.6510    1.7081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5992    3.8813    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8100    2.0947    2.7839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1880    1.9165    4.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9212    1.7794    3.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0560    0.3490    2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3394    0.1622    3.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4028    1.4458    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1217    0.0355    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817   -1.0398    1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4223    0.8936    2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134    1.2251   -1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404   -1.1268   -1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8157   -1.1385   -3.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577   -2.6674   -3.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6890   -1.5945   -4.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704   -0.9754   -4.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221    0.6679   -4.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389   -0.4141   -4.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986   -2.3180   -1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149   -5.6077   -4.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664   -6.2115   -3.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460   -5.0383   -5.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -1.8486   -3.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738   -3.3218   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679   -0.0223   -2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174    2.5444    1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162    2.4659    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0149   -0.4860    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371    2.3773    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7797    0.9059    3.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0284    1.2119    4.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563    3.3822    2.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0632   -0.5593    2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9998    0.9963    2.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3779    1.6706    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6447   -0.5534   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3166   -0.2071   -0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3184   -1.3787    0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919   -1.6220    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629   -1.1427    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726    1.4954   -2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835    2.9740    2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910    4.6536    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2408    3.5712    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2901    4.2925    1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5807    2.9142    2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416    1.0941    4.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 14 19  1  0  0  0  0
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M  END

     RDKit          3D

 93 98  0  0  0  0  0  0  0  0999 V2000
   -7.6820    0.6875    3.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3571    0.3807    3.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5726    0.9256    2.2546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8859   -0.0816    1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077    0.4168    1.4066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9355   -0.1716    0.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8430    0.1444   -0.9568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8794   -0.6501   -1.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -0.8450   -3.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346   -1.6286   -3.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4063   -0.6134   -2.9092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3424   -0.0696   -3.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0965   -2.0326   -2.6087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5176   -3.0453   -3.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797   -4.2438   -3.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883   -5.3083   -4.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4464   -2.0437   -2.4828 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7658   -3.2503   -1.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.9374   -1.5426 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8985   -1.3290   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6983    1.7977    0.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5992    3.8813    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8100    2.0947    2.7839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1880    1.9165    4.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042106583D          

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M  END
> <DATABASE_ID>
NP0013583

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=C([H])C2=C1C(=O)[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3(O[H])C([H])([H])C(=C([H])[C@@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C4([H])[H])[C@@]3(O[H])[C@]1([H])C2=O)C([H])([H])[H])[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H44O15/c1-12-8-21(49-22-10-20(45-5)27(38)14(3)47-22)34(44)25-24(31(42)32(48-15(4)35)33(34,43)11-12)30(41)23-17(29(25)40)7-6-16(28(23)39)19-9-18(36)26(37)13(2)46-19/h6-8,13-14,18-22,24-27,31-32,36-39,42-44H,9-11H2,1-5H3/t13-,14+,18+,19+,20-,21-,22-,24+,25+,26-,27+,31-,32+,33+,34-/m1/s1

> <INCHI_KEY>
NDCOCJKBIUGIMB-UHFFFAOYSA-N

> <FORMULA>
C34H44O15

> <MOLECULAR_WEIGHT>
692.711

> <EXACT_MASS>
692.268020717

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
71.5256979011469

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4aS,5S,6R,6aR,12aR,12bS)-9-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-4a,6,8,12b-tetrahydroxy-1-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3-methyl-7,12-dioxo-1,4,4a,5,6,6a,7,12,12a,12b-decahydrotetraphen-5-yl acetate

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
-0.959282718333336

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.091879242555601

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.39135586716441

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4055965616771307

> <JCHEM_POLAR_SURFACE_AREA>
238.96999999999997

> <JCHEM_REFRACTIVITY>
165.95630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4aS,5S,6R,6aR,12aR,12bS)-9-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-4a,6,8,12b-tetrahydroxy-1-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3-methyl-7,12-dioxo-1,4,5,6,6a,12a-hexahydrotetraphen-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 98  0  0  0  0  0  0  0  0999 V2000
   -7.6820    0.6875    3.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3571    0.3807    3.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5726    0.9256    2.2546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8859   -0.0816    1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077    0.4168    1.4066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9355   -0.1716    0.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8430    0.1444   -0.9568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8794   -0.6501   -1.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -0.8450   -3.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346   -1.6286   -3.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324   -0.3625   -3.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063   -0.6134   -2.9092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3424   -0.0696   -3.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0965   -2.0326   -2.6087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5176   -3.0453   -3.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797   -4.2438   -3.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883   -5.3083   -4.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719   -4.4784   -1.9208 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -2.0437   -2.4828 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7658   -3.2503   -1.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.9374   -1.5426 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8985   -1.3290   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031   -2.4761   -0.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601   -0.3029    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109    0.7205    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329    1.7141    1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829    1.6600    1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175    0.6375    1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7576    0.5695    1.7654 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1782    1.3691    2.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6784    1.4505    3.0859 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1268    2.7500    2.7718 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2990    0.4676    2.1236 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6983    0.6072    2.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8159    0.7367    0.7201 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2845   -0.4242   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4879    0.9617    0.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843   -0.3608    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397   -1.4364    0.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291    0.7343    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302    1.7810    0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -0.4094   -0.7097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4627    0.1253   -1.5996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1631    1.4856   -1.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6983    1.7977    0.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    2.6510    1.7081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5992    3.8813    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8100    2.0947    2.7839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1880    1.9165    4.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9212    1.7794    3.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0560    0.3490    2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3394    0.1622    3.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4028    1.4458    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1217    0.0355    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817   -1.0398    1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4223    0.8936    2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134    1.2251   -1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404   -1.1268   -1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8157   -1.1385   -3.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577   -2.6674   -3.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6890   -1.5945   -4.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704   -0.9754   -4.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221    0.6679   -4.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389   -0.4141   -4.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986   -2.3180   -1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149   -5.6077   -4.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664   -6.2115   -3.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460   -5.0383   -5.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -1.8486   -3.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738   -3.3218   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679   -0.0223   -2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174    2.5444    1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162    2.4659    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0149   -0.4860    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371    2.3773    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7797    0.9059    3.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0284    1.2119    4.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563    3.3822    2.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0632   -0.5593    2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9998    0.9963    2.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3779    1.6706    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6447   -0.5534   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3166   -0.2071   -0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3184   -1.3787    0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919   -1.6220    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629   -1.1427    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726    1.4954   -2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835    2.9740    2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910    4.6536    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2408    3.5712    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2901    4.2925    1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5807    2.9142    2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416    1.0941    4.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 28 38  2  0
 38 39  1  0
 25 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  6
  5 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48  3  1  0
 43  7  1  0
 43 12  1  0
 42 21  1  0
 38 24  1  0
 37 29  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  6
  4 54  1  0
  4 55  1  0
  5 56  1  1
  7 57  1  1
  8 58  1  0
 10 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 13 64  1  0
 14 65  1  1
 17 66  1  0
 17 67  1  0
 17 68  1  0
 19 69  1  6
 20 70  1  0
 21 71  1  6
 26 72  1  0
 27 73  1  0
 29 74  1  1
 30 75  1  0
 30 76  1  0
 31 77  1  1
 32 78  1  0
 33 79  1  1
 34 80  1  0
 35 81  1  6
 36 82  1  0
 36 83  1  0
 36 84  1  0
 39 85  1  0
 42 86  1  1
 44 87  1  0
 46 88  1  1
 47 89  1  0
 47 90  1  0
 47 91  1  0
 48 92  1  1
 49 93  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -7.682   0.688   3.156  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.357   0.381   3.305  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.573   0.926   2.255  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.886  -0.082   1.475  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.208   0.417   1.407  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.936  -0.172   0.317  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.843   0.144  -0.957  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.879  -0.650  -1.703  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.787  -0.845  -3.003  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.835  -1.629  -3.714  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.632  -0.363  -3.755  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.406  -0.613  -2.909  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.342  -0.070  -3.683  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.097  -2.033  -2.609  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.518  -3.045  -3.446  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.080  -4.244  -3.161  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.488  -5.308  -4.075  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.272  -4.478  -1.921  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.446  -2.044  -2.483  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.766  -3.250  -1.895  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.785  -0.937  -1.543  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.899  -1.329  -0.662  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.403  -2.476  -0.596  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.460  -0.303   0.195  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.611   0.721   0.553  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.133   1.714   1.366  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.483   1.660   1.798  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.317   0.638   1.431  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.758   0.570   1.765  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.178   1.369   2.953  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.678   1.450   3.086  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.127   2.750   2.772  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.299   0.468   2.124  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.698   0.607   2.105  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.816   0.737   0.720  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.284  -0.424  -0.158  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.488   0.962   0.612  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.784  -0.361   0.613  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.540  -1.436   0.195  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.229   0.734   0.064  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.430   1.781   0.338  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.363  -0.409  -0.710  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.463   0.125  -1.600  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.163   1.486  -1.954  0.00  0.00           O+0
HETATM   45  O   UNK     0      -3.698   1.798   0.638  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.896   2.651   1.708  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.599   3.881   1.128  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.810   2.095   2.784  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.188   1.917   4.015  0.00  0.00           O+0
HETATM   50  H   UNK     0      -7.921   1.779   3.165  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.056   0.349   2.130  0.00  0.00           H+0
HETATM   52  H   UNK     0      -8.339   0.162   3.860  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.403   1.446   1.611  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.122   0.036   0.428  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.782  -1.040   1.921  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.422   0.894   2.248  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.213   1.225  -1.040  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.740  -1.127  -1.162  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.816  -1.139  -3.482  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.758  -2.667  -3.396  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.689  -1.595  -4.793  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.470  -0.975  -4.681  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.622   0.668  -4.074  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.439  -0.414  -4.634  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.399  -2.318  -1.553  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.515  -5.608  -4.003  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.866  -6.212  -3.808  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.146  -5.038  -5.110  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.926  -1.849  -3.450  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.274  -3.322  -1.034  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.168  -0.022  -2.104  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.517   2.544   1.688  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.816   2.466   2.433  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.015  -0.486   1.956  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.737   2.377   2.881  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.780   0.906   3.902  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.028   1.212   4.104  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.356   3.382   2.760  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.063  -0.559   2.439  0.00  0.00           H+0
HETATM   80  H   UNK     0      10.000   0.996   2.947  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.378   1.671   0.391  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.645  -0.553  -1.044  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.317  -0.207  -0.522  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.318  -1.379   0.404  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.492  -1.622   0.363  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.763  -1.143   0.006  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.473   1.495  -2.656  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.983   2.974   2.190  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.891   4.654   0.834  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.241   3.571   0.267  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.290   4.293   1.892  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.581   2.914   2.990  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.642   1.094   4.396  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   48   53                                             
CONECT    4    3    5   54   55                                             
CONECT    5    4    6   45   56                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   43   57                                             
CONECT    8    7    9   58                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   59   60   61                                             
CONECT   11    9   12   62   63                                             
CONECT   12   11   13   14   43                                             
CONECT   13   12   64                                                       
CONECT   14   12   15   19   65                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   66   67   68                                             
CONECT   18   16                                                            
CONECT   19   14   20   21   69                                             
CONECT   20   19   70                                                       
CONECT   21   19   22   42   71                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   38                                                  
CONECT   25   24   26   40                                                  
CONECT   26   25   27   72                                                  
CONECT   27   26   28   73                                                  
CONECT   28   27   29   38                                                  
CONECT   29   28   30   37   74                                             
CONECT   30   29   31   75   76                                             
CONECT   31   30   32   33   77                                             
CONECT   32   31   78                                                       
CONECT   33   31   34   35   79                                             
CONECT   34   33   80                                                       
CONECT   35   33   36   37   81                                             
CONECT   36   35   82   83   84                                             
CONECT   37   35   29                                                       
CONECT   38   28   39   24                                                  
CONECT   39   38   85                                                       
CONECT   40   25   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   21   86                                             
CONECT   43   42   44    7   12                                             
CONECT   44   43   87                                                       
CONECT   45    5   46                                                       
CONECT   46   45   47   48   88                                             
CONECT   47   46   89   90   91                                             
CONECT   48   46   49    3   92                                             
CONECT   49   48   93                                                       
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   13                                                            
CONECT   65   14                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   17                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   39                                                            
CONECT   86   42                                                            
CONECT   87   44                                                            
CONECT   88   46                                                            
CONECT   89   47                                                            
CONECT   90   47                                                            
CONECT   91   47                                                            
CONECT   92   48                                                            
CONECT   93   49                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  196    0
END

RDKit          3D

93 98  0  0  0  0  0  0  0  0999 V2000
   -7.6820    0.6875    3.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3571    0.3807    3.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5726    0.9256    2.2546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8859   -0.0816    1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077    0.4168    1.4066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9355   -0.1716    0.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8430    0.1444   -0.9568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8794   -0.6501   -1.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -0.8450   -3.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346   -1.6286   -3.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324   -0.3625   -3.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063   -0.6134   -2.9092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3424   -0.0696   -3.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0965   -2.0326   -2.6087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5176   -3.0453   -3.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797   -4.2438   -3.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883   -5.3083   -4.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719   -4.4784   -1.9208 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -2.0437   -2.4828 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7658   -3.2503   -1.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.9374   -1.5426 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8985   -1.3290   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031   -2.4761   -0.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601   -0.3029    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109    0.7205    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329    1.7141    1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829    1.6600    1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175    0.6375    1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7576    0.5695    1.7654 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1782    1.3691    2.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6784    1.4505    3.0859 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1268    2.7500    2.7718 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2990    0.4676    2.1236 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6983    0.6072    2.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8159    0.7367    0.7201 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2845   -0.4242   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4879    0.9617    0.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843   -0.3608    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397   -1.4364    0.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291    0.7343    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302    1.7810    0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -0.4094   -0.7097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4627    0.1253   -1.5996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1631    1.4856   -1.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6983    1.7977    0.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    2.6510    1.7081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5992    3.8813    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8100    2.0947    2.7839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1880    1.9165    4.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9212    1.7794    3.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0560    0.3490    2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3394    0.1622    3.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4028    1.4458    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1217    0.0355    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817   -1.0398    1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4223    0.8936    2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134    1.2251   -1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404   -1.1268   -1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8157   -1.1385   -3.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577   -2.6674   -3.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6890   -1.5945   -4.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704   -0.9754   -4.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221    0.6679   -4.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389   -0.4141   -4.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986   -2.3180   -1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149   -5.6077   -4.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664   -6.2115   -3.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460   -5.0383   -5.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -1.8486   -3.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738   -3.3218   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679   -0.0223   -2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174    2.5444    1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162    2.4659    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0149   -0.4860    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6447   -0.5534   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3166   -0.2071   -0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3184   -1.3787    0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919   -1.6220    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629   -1.1427    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9835    2.9740    2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910    4.6536    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2408    3.5712    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2901    4.2925    1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5807    2.9142    2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416    1.0941    4.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 28 38  2  0
 38 39  1  0
 25 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  6
  5 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48  3  1  0
 43  7  1  0
 43 12  1  0
 42 21  1  0
 38 24  1  0
 37 29  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  6
  4 54  1  0
  4 55  1  0
  5 56  1  1
  7 57  1  1
  8 58  1  0
 10 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 13 64  1  0
 14 65  1  1
 17 66  1  0
 17 67  1  0
 17 68  1  0
 19 69  1  6
 20 70  1  0
 21 71  1  6
 26 72  1  0
 27 73  1  0
 29 74  1  1
 30 75  1  0
 30 76  1  0
 31 77  1  1
 32 78  1  0
 33 79  1  1
 34 80  1  0
 35 81  1  6
 36 82  1  0
 36 83  1  0
 36 84  1  0
 39 85  1  0
 42 86  1  1
 44 87  1  0
 46 88  1  1
 47 89  1  0
 47 90  1  0
 47 91  1  0
 48 92  1  1
 49 93  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
9-(4,5-Dihydroxy-6-methyloxan-2-yl)-4a,6,8,12b-tetrahydroxy-1-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-3-methyl-7,12-dioxo-1,4,4a,5,6,6a,7,12,12a,12b-decahydrotetraphen-5-yl acetic acid	Generator

Chemical Formula

C₃₄H₄₄O₁₅

Average Mass

692.7110 Da

Monoisotopic Mass

692.26802 Da

IUPAC Name

(1R,4aS,5S,6R,6aR,12aR,12bS)-9-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-4a,6,8,12b-tetrahydroxy-1-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3-methyl-7,12-dioxo-1,4,4a,5,6,6a,7,12,12a,12b-decahydrotetraphen-5-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC(OC2C=C(C)CC3(O)C(OC(C)=O)C(O)C4C(C(=O)C5=C(C4=O)C(O)=C(C=C5)C4CC(O)C(O)C(C)O4)C23O)OC(C)C1O

InChI Identifier

InChI=1S/C34H44O15/c1-12-8-21(49-22-10-20(45-5)27(38)14(3)47-22)34(44)25-24(31(42)32(48-15(4)35)33(34,43)11-12)30(41)23-17(29(25)40)7-6-16(28(23)39)19-9-18(36)26(37)13(2)46-19/h6-8,13-14,18-22,24-27,31-32,36-39,42-44H,9-11H2,1-5H3

InChI Key

NDCOCJKBIUGIMB-UHFFFAOYSA-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
Streptomyces	NPAtlas	25511454
Streptomyces chattanoogensis	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.22	ALOGPS
logP	-0.96	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	238.97 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	165.96 m³·mol⁻¹	ChemAxon
Polarizability	71.53 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA015468

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444314

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587403

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Chattamycin A (NP0013583)

MOL for NP0013583 (Chattamycin A)

3D MOL for NP0013583 (Chattamycin A)

3D SDF for NP0013583 (Chattamycin A)

3D-SDF for NP0013583 (Chattamycin A)

PDB for NP0013583 (Chattamycin A)

3D PDB for NP0013583 (Chattamycin A)

SMILES for NP0013583 (Chattamycin A)

INCHI for NP0013583 (Chattamycin A)

Structure for NP0013583 (Chattamycin A)

3D Structure for NP0013583 (Chattamycin A)