NP-MRD: Showing NP-Card for Salinomycin (NP0021395)

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Record Information

Version

2.0

Created at

2021-01-06 06:39:00 UTC

Updated at

2021-07-15 17:36:14 UTC

NP-MRD ID

NP0021395

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Salinomycin

Provided By

NPAtlas

Description

Salinomycin is found in Streptomyces and Streptomyces albus ATCC 21838. Salinomycin was first documented in 1974 (PMID: 4452657). Based on a literature review very few articles have been published on 2-(6-{6-[2-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5⁷.3⁵]Pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-5-methyloxan-2-yl)butanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107593D          

123127  0  0  0  0            999 V2000
   -7.6924    2.8625   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5872    1.8464   -0.0216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3470    0.4968   -0.7453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1996   -0.5243   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8759   -0.2663    0.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2903   -1.7860   -0.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8425    0.1982   -0.6388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5492   -1.0717   -1.3201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1192   -2.2209   -0.4675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0830   -1.5989    0.5143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6628   -2.7782    1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7221   -0.5345    1.3038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8848    0.0252    2.3932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7790    1.1063    3.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6222    0.7224    2.0753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8976    1.7625    1.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656   -0.0103    1.9219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0297   -0.7620    3.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438    0.6980    1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816    0.6972    2.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675    1.3910    0.3779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3952    2.6071   -0.1262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4486    3.7244    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176    0.5038   -0.7984 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7777   -0.2820   -0.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -1.2047   -1.1882 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1126   -2.5115   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661   -3.4897   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -3.2685   -1.4789 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1785   -4.0856   -0.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288   -1.8290   -1.4438 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4004   -1.5598   -2.7167 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3536   -0.4704   -2.2145 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6177   -0.9596   -0.8270 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9269   -1.7262   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833    0.2101    0.1331 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0461   -0.3261    1.5070 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4111   -0.1926    2.1026 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0718    1.1121    1.8017 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9642    1.9950    2.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5588    0.8647    1.6302 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3406    2.0978    1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4711    1.8141    0.6269 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4308    2.8140    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9566    0.9467   -0.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625   -1.7006   -0.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704   -0.9167   -1.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527   -1.2684   -2.5311 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1053   -0.2355   -3.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104   -1.3714   -2.2832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3009   -0.1024   -1.5880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8523    0.7648   -2.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3423    0.4522    0.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5864    2.6625   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6812    2.7896   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1006    3.8910   -0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4151    1.7233    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6595    2.0758   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5376    0.7094   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0331   -2.0008   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4046    1.0190   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4198   -1.3866   -1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7145   -0.9420   -2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8694   -2.6638    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6045   -2.9787   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668   -1.3007   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366   -3.2978    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4640   -3.5517    1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250   -2.4985    2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5900   -1.0555    1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.7457    3.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1783    1.5457    3.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0043    1.8617    2.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6955    0.6033    3.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3828    1.3719    3.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2425    1.4529    0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465   -0.9066    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -1.5689    3.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851    0.0266    3.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9302   -0.9816    3.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365    1.8961    0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    2.4406   -0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    3.0296   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306    4.2196    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    4.4886    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041    3.2333    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3101    1.2711   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007   -2.6996    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650   -4.4549   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852   -3.6441   -2.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8141   -4.9758   -0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8354   -1.1300   -3.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661   -2.4503   -3.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597   -0.4547   -2.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119    0.4915   -2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393   -2.3103   -1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7335   -0.9359   -0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1418   -2.2968    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9694    0.8423    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2857    0.0923    2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8125   -1.4221    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788   -0.2547    3.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0853   -1.0640    1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6907    1.7866    3.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7030    0.1255    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8951    0.3466    2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8941    3.0375    1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4862    2.1806    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3727    1.9623    1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2696    2.4033    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5736    2.8974    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8541    3.8342    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0767    2.5518    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552   -2.2741   -2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347    0.3420   -2.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -0.6810   -4.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    0.4374   -3.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496   -2.2651   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129   -1.5994   -3.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082   -0.4539   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685    0.1974   -3.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359    1.7287   -2.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300    1.0171   -2.4680 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  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 31 32  1  0  0  0  0
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 12 53  1  0  0  0  0
 53  7  1  0  0  0  0
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 47 26  1  0  0  0  0
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 45 36  1  0  0  0  0
  1 54  1  0  0  0  0
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M  END

     RDKit          3D

123127  0  0  0  0  0  0  0  0999 V2000
   -7.6924    2.8625   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5872    1.8464   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3470    0.4968   -0.7453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1996   -0.5243   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8759   -0.2663    0.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2903   -1.7860   -0.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8425    0.1982   -0.6388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5492   -1.0717   -1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1192   -2.2209   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0830   -1.5989    0.5143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6628   -2.7782    1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7221   -0.5345    1.3038 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107593D          

123127  0  0  0  0            999 V2000
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   -8.4151    1.7233    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0331   -2.0008   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4046    1.0190   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4198   -1.3866   -1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7145   -0.9420   -2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2250   -2.4985    2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8000   -0.7457    3.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0021395

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]1([H])O[C@]([H])([C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C(=O)[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]2([H])O[C@]3(O[C@@]4(O[C@@](C([H])([H])[H])(C([H])([H])C4([H])[H])[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@](O[H])(C([H])([H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]([H])(O[H])C([H])=C3[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27+,28-,29-,30-,31-,32-,33+,34+,36-,37-,39-,40-,41+,42+/m0/s1

> <INCHI_KEY>
KQXDHUJYNAXLNZ-UHFFFAOYSA-N

> <FORMULA>
C42H70O11

> <MOLECULAR_WEIGHT>
751.011

> <EXACT_MASS>
750.491813074

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
83.93998602018357

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S,5S,6S)-6-[(2R,3S,4S,6R)-6-[(2S,5R,7S,9S,10S,12R,15S)-2-[(2R,5S,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5^{7}.3^{5}]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
7.511846746999999

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.791985322326738

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.452481210241194

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0374298052209197

> <JCHEM_POLAR_SURFACE_AREA>
161.20999999999998

> <JCHEM_REFRACTIVITY>
200.0663

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,5S,6S)-6-[(2R,3S,4S,6R)-6-[(2S,5R,7S,9S,10S,12R,15S)-2-[(2R,5S,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5^{7}.3^{5}]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

123127  0  0  0  0  0  0  0  0999 V2000
   -7.6924    2.8625   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5872    1.8464   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3470    0.4968   -0.7453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1996   -0.5243   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8759   -0.2663    0.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2903   -1.7860   -0.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8425    0.1982   -0.6388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5492   -1.0717   -1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1192   -2.2209   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0830   -1.5989    0.5143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6628   -2.7782    1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7221   -0.5345    1.3038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8848    0.0252    2.3932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7790    1.1063    3.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6222    0.7224    2.0753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8976    1.7625    1.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656   -0.0103    1.9219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0297   -0.7620    3.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438    0.6980    1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816    0.6972    2.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675    1.3910    0.3779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3952    2.6071   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    3.7244    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176    0.5038   -0.7984 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7777   -0.2820   -0.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -1.2047   -1.1882 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1126   -2.5115   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661   -3.4897   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -3.2685   -1.4789 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1785   -4.0856   -0.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288   -1.8290   -1.4438 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4004   -1.5598   -2.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536   -0.4704   -2.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177   -0.9596   -0.8270 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9269   -1.7262   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
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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      -7.692   2.862  -0.657  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.587   1.846  -0.022  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.347   0.497  -0.745  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.200  -0.524  -0.157  0.00  0.00           C+0
HETATM    5  O   UNK     0      -9.876  -0.266   0.865  0.00  0.00           O+0
HETATM    6  O   UNK     0      -9.290  -1.786  -0.695  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.843   0.198  -0.639  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.549  -1.072  -1.320  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.119  -2.221  -0.468  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.083  -1.599   0.514  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.663  -2.778   1.362  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.722  -0.535   1.304  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.885   0.025   2.393  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.779   1.106   3.075  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.622   0.722   2.075  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.898   1.763   1.212  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.366  -0.010   1.922  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.030  -0.762   3.263  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.144   0.698   1.545  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.282   0.697   2.505  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.668   1.391   0.378  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.395   2.607  -0.126  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.449   3.724   0.890  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.218   0.504  -0.798  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.778  -0.282  -0.326  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.361  -1.205  -1.188  0.00  0.00           C+0
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HETATM   28  C   UNK     0       1.966  -3.490  -0.679  0.00  0.00           C+0
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HETATM   35  C   UNK     0       6.927  -1.726  -0.886  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.883   0.210   0.133  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.046  -0.326   1.507  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.411  -0.193   2.103  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.072   1.112   1.802  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.964   1.995   2.902  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.559   0.865   1.630  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.341   2.098   1.326  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.471   1.814   0.627  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.431   2.814   1.097  0.00  0.00           C+0
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HETATM   46  O   UNK     0       4.563  -1.701  -0.415  0.00  0.00           O+0
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HETATM   48  C   UNK     0       0.653  -1.268  -2.531  0.00  0.00           C+0
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HETATM   77  H   UNK     0      -2.547  -0.907   1.254  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.329  -1.569   3.081  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.485   0.027   3.848  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.930  -0.982   3.825  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.337   1.896   0.722  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.290   2.441  -0.705  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.663   3.030  -0.918  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.431   4.220   0.928  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.678   4.489   0.777  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.304   3.233   1.888  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.310   1.271  -1.474  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.201  -2.700   0.055  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.765  -4.455  -0.198  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.085  -3.644  -2.526  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.814  -4.976  -0.722  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.835  -1.130  -3.531  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.966  -2.450  -3.057  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.260  -0.455  -2.853  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.812   0.492  -2.187  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.039  -2.310  -1.807  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.734  -0.936  -0.935  0.00  0.00           H+0
HETATM   98  H   UNK     0       7.142  -2.297   0.042  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.969   0.842   0.087  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.286   0.092   2.228  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.813  -1.422   1.498  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.279  -0.255   3.224  0.00  0.00           H+0
HETATM  103  H   UNK     0       8.085  -1.064   1.871  0.00  0.00           H+0
HETATM  104  H   UNK     0       8.691   1.787   3.552  0.00  0.00           H+0
HETATM  105  H   UNK     0       9.703   0.126   0.800  0.00  0.00           H+0
HETATM  106  H   UNK     0       9.895   0.347   2.556  0.00  0.00           H+0
HETATM  107  H   UNK     0       9.894   3.038   1.666  0.00  0.00           H+0
HETATM  108  H   UNK     0      10.486   2.181   0.212  0.00  0.00           H+0
HETATM  109  H   UNK     0      11.373   1.962   1.767  0.00  0.00           H+0
HETATM  110  H   UNK     0       8.270   2.403   0.131  0.00  0.00           H+0
HETATM  111  H   UNK     0       5.574   2.897   0.381  0.00  0.00           H+0
HETATM  112  H   UNK     0       6.854   3.834   1.185  0.00  0.00           H+0
HETATM  113  H   UNK     0       6.077   2.552   2.131  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.955  -2.274  -2.953  0.00  0.00           H+0
HETATM  115  H   UNK     0       1.935   0.342  -2.975  0.00  0.00           H+0
HETATM  116  H   UNK     0       1.641  -0.681  -4.381  0.00  0.00           H+0
HETATM  117  H   UNK     0       0.366   0.437  -3.909  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.950  -2.265  -1.605  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.413  -1.599  -3.187  0.00  0.00           H+0
HETATM  120  H   UNK     0      -2.108  -0.454  -0.923  0.00  0.00           H+0
HETATM  121  H   UNK     0      -1.968   0.197  -3.674  0.00  0.00           H+0
HETATM  122  H   UNK     0      -1.336   1.729  -2.819  0.00  0.00           H+0
HETATM  123  H   UNK     0      -2.930   1.017  -2.468  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3   57   58                                             
CONECT    3    2    4    7   59                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4   60                                                       
CONECT    7    3    8   53   61                                             
CONECT    8    7    9   62   63                                             
CONECT    9    8   10   64   65                                             
CONECT   10    9   11   12   66                                             
CONECT   11   10   67   68   69                                             
CONECT   12   10   13   53   70                                             
CONECT   13   12   14   15   71                                             
CONECT   14   13   72   73   74                                             
CONECT   15   13   16   17   75                                             
CONECT   16   15   76                                                       
CONECT   17   15   18   19   77                                             
CONECT   18   17   78   79   80                                             
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   24   81                                             
CONECT   22   21   23   82   83                                             
CONECT   23   22   84   85   86                                             
CONECT   24   21   25   51   87                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   48   47                                             
CONECT   27   26   28   88                                                  
CONECT   28   27   29   89                                                  
CONECT   29   28   30   31   90                                             
CONECT   30   29   91                                                       
CONECT   31   29   32   47   46                                             
CONECT   32   31   33   92   93                                             
CONECT   33   32   34   94   95                                             
CONECT   34   33   35   36   46                                             
CONECT   35   34   96   97   98                                             
CONECT   36   34   37   45   99                                             
CONECT   37   36   38  100  101                                             
CONECT   38   37   39  102  103                                             
CONECT   39   38   40   41   43                                             
CONECT   40   39  104                                                       
CONECT   41   39   42  105  106                                             
CONECT   42   41  107  108  109                                             
CONECT   43   39   44   45  110                                             
CONECT   44   43  111  112  113                                             
CONECT   45   43   36                                                       
CONECT   46   34   31                                                       
CONECT   47   31   26                                                       
CONECT   48   26   49   50  114                                             
CONECT   49   48  115  116  117                                             
CONECT   50   48   51  118  119                                             
CONECT   51   50   52   24  120                                             
CONECT   52   51  121  122  123                                             
CONECT   53   12    7                                                       
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    2                                                            
CONECT   59    3                                                            
CONECT   60    6                                                            
CONECT   61    7                                                            
CONECT   62    8                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65    9                                                            
CONECT   66   10                                                            
CONECT   67   11                                                            
CONECT   68   11                                                            
CONECT   69   11                                                            
CONECT   70   12                                                            
CONECT   71   13                                                            
CONECT   72   14                                                            
CONECT   73   14                                                            
CONECT   74   14                                                            
CONECT   75   15                                                            
CONECT   76   16                                                            
CONECT   77   17                                                            
CONECT   78   18                                                            
CONECT   79   18                                                            
CONECT   80   18                                                            
CONECT   81   21                                                            
CONECT   82   22                                                            
CONECT   83   22                                                            
CONECT   84   23                                                            
CONECT   85   23                                                            
CONECT   86   23                                                            
CONECT   87   24                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   29                                                            
CONECT   91   30                                                            
CONECT   92   32                                                            
CONECT   93   32                                                            
CONECT   94   33                                                            
CONECT   95   33                                                            
CONECT   96   35                                                            
CONECT   97   35                                                            
CONECT   98   35                                                            
CONECT   99   36                                                            
CONECT  100   37                                                            
CONECT  101   37                                                            
CONECT  102   38                                                            
CONECT  103   38                                                            
CONECT  104   40                                                            
CONECT  105   41                                                            
CONECT  106   41                                                            
CONECT  107   42                                                            
CONECT  108   42                                                            
CONECT  109   42                                                            
CONECT  110   43                                                            
CONECT  111   44                                                            
CONECT  112   44                                                            
CONECT  113   44                                                            
CONECT  114   48                                                            
CONECT  115   49                                                            
CONECT  116   49                                                            
CONECT  117   49                                                            
CONECT  118   50                                                            
CONECT  119   50                                                            
CONECT  120   51                                                            
CONECT  121   52                                                            
CONECT  122   52                                                            
CONECT  123   52                                                            
MASTER        0    0    0    0    0    0    0    0  123    0  254    0
END

RDKit          3D

123127  0  0  0  0  0  0  0  0999 V2000
   -7.6924    2.8625   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5872    1.8464   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3470    0.4968   -0.7453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1996   -0.5243   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8759   -0.2663    0.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2903   -1.7860   -0.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8425    0.1982   -0.6388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5492   -1.0717   -1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1192   -2.2209   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0830   -1.5989    0.5143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6628   -2.7782    1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7221   -0.5345    1.3038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8848    0.0252    2.3932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7790    1.1063    3.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6222    0.7224    2.0753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8976    1.7625    1.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656   -0.0103    1.9219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0297   -0.7620    3.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438    0.6980    1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816    0.6972    2.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675    1.3910    0.3779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3952    2.6071   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    3.7244    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176    0.5038   -0.7984 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7777   -0.2820   -0.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -1.2047   -1.1882 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1126   -2.5115   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661   -3.4897   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -3.2685   -1.4789 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1785   -4.0856   -0.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288   -1.8290   -1.4438 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4004   -1.5598   -2.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536   -0.4704   -2.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177   -0.9596   -0.8270 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9269   -1.7262   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833    0.2101    0.1331 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0461   -0.3261    1.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4111   -0.1926    2.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718    1.1121    1.8017 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9642    1.9950    2.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5588    0.8647    1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3406    2.0978    1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4711    1.8141    0.6269 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4308    2.8140    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9566    0.9467   -0.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625   -1.7006   -0.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704   -0.9167   -1.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527   -1.2684   -2.5311 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1053   -0.2355   -3.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104   -1.3714   -2.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009   -0.1024   -1.5880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8523    0.7648   -2.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3423    0.4522    0.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6812    2.7896   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1006    3.8910   -0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4151    1.7233    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6595    2.0758   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5376    0.7094   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0331   -2.0008   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4046    1.0190   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4198   -1.3866   -1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7145   -0.9420   -2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8694   -2.6638    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6045   -2.9787   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668   -1.3007   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366   -3.2978    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4640   -3.5517    1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250   -2.4985    2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5900   -1.0555    1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.7457    3.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3365    1.8961    0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    2.4406   -0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    3.0296   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306    4.2196    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    4.4886    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041    3.2333    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3101    1.2711   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007   -2.6996    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650   -4.4549   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852   -3.6441   -2.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8141   -4.9758   -0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8354   -1.1300   -3.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661   -2.4503   -3.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597   -0.4547   -2.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119    0.4915   -2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393   -2.3103   -1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7335   -0.9359   -0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1418   -2.2968    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9694    0.8423    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2857    0.0923    2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8125   -1.4221    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788   -0.2547    3.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0853   -1.0640    1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6907    1.7866    3.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7030    0.1255    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8951    0.3466    2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8941    3.0375    1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4862    2.1806    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3727    1.9623    1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2696    2.4033    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5736    2.8974    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8541    3.8342    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0767    2.5518    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552   -2.2741   -2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347    0.3420   -2.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -0.6810   -4.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    0.4374   -3.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496   -2.2651   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129   -1.5994   -3.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082   -0.4539   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685    0.1974   -3.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359    1.7287   -2.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300    1.0171   -2.4680 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  2  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 12 53  1  0
 53  7  1  0
 51 24  1  0
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  1 54  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-(6-{6-[2-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5.3]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-5-methyloxan-2-yl)butanoate	Generator
Coxistac	MeSH
Salinomycin monosodium salt	MeSH

Chemical Formula

C₄₂H₇₀O₁₁

Average Mass

751.0110 Da

Monoisotopic Mass

750.49181 Da

IUPAC Name

(2S)-2-[(2S,5S,6S)-6-[(2R,3S,4S,6R)-6-[(2S,5R,7S,9S,10S,12R,15S)-2-[(2R,5S,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5^{7}.3^{5}]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C1CCC(C)C(O1)C(C)C(O)C(C)C(=O)C(CC)C1OC2(OC3(CCC(C)(O3)C3CCC(O)(CC)C(C)O3)C(O)C=C2)C(C)CC1C)C(O)=O

InChI Identifier

InChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)

InChI Key

KQXDHUJYNAXLNZ-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	4452657
Streptomyces albus ATCC 21838	Bacteria	KNApSAcK

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	4.48	ALOGPS
logP	7.51	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.45	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	161.21 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	200.07 m³·mol⁻¹	ChemAxon
Polarizability	83.94 Å³	ChemAxon
Number of Rings	5	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

NPA008306

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4967

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5151

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Miyazaki Y, Shibuya M, Sugawara H, Kawaguchi O, Hirsoe C: Salinomycin, a new polyether antibiotic. J Antibiot (Tokyo). 1974 Nov;27(11):814-21. doi: 10.7164/antibiotics.27.814. [PubMed:4452657 ]

Showing NP-Card for Salinomycin (NP0021395)

MOL for NP0021395 (Salinomycin)

3D MOL for NP0021395 (Salinomycin)

3D SDF for NP0021395 (Salinomycin)

3D-SDF for NP0021395 (Salinomycin)

PDB for NP0021395 (Salinomycin)

3D PDB for NP0021395 (Salinomycin)

SMILES for NP0021395 (Salinomycin)

INCHI for NP0021395 (Salinomycin)

Structure for NP0021395 (Salinomycin)

3D Structure for NP0021395 (Salinomycin)