NP-MRD: Showing NP-Card for Dioxamycin (NP0009070)

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Record Information

Version

2.0

Created at

2020-12-09 06:31:57 UTC

Updated at

2021-07-15 17:02:13 UTC

NP-MRD ID

NP0009070

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dioxamycin

Provided By

NPAtlas

Description

Dioxamycin is found in Streptomyces and Streptomyces MH406-SF1. Dioxamycin was first documented in 1991 (PMID: 2032948). Based on a literature review very few articles have been published on (2S,4S,5S)-4-[(1E,3E,5E)-7-[[(2R,5S,6R)-2-[(2R,3R,4aR,12bS)-1,2,3,4,4a,12b-Hexahydro-3-methyl-2,3,4a,8,12b-pentahydroxy-1,7,12-trioxobenzo[a]anthracene-9-yl]-6-methyltetrahydro-2H-pyran-5-yl]oxy]-7-oxo-1,3,5-heptatrienyl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120303D          

 93 98  0  0  0  0            999 V2000
  -11.8545    2.3237   -1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2441    1.0139   -0.8641 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.6287    0.8029   -0.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0222    0.8756    0.4700 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.1285   -0.1309    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5575    2.2175    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9610    2.4544    1.9937 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6263    3.2381   -0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9240    0.5183    1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8000    0.9485    0.5854 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6641    0.0129    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4458    0.4609    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2862   -0.4220    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0657    0.0216    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9234   -0.8704    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7133   -0.4152    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542   -1.3217    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -2.5275    0.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958   -0.8452   -0.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274   -1.6457   -0.1448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5504   -1.6360   -1.5442 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9137   -1.9324   -1.5649 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5882   -1.0327   -0.5528 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0653   -1.1718   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -2.0414   -1.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291   -2.1159   -1.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944   -1.3389   -0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1745   -0.4549    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3621    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1487    0.4834    1.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499    0.3220    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    1.1338    1.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    0.1928    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1124   -0.6340    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2466   -1.4201   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7589   -2.2369   -1.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5752   -0.7695    0.1714 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9060   -2.1432    0.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0016   -0.2716   -1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -1.0390   -2.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2955    1.1549   -1.3575 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7669    1.3667   -2.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3756    1.6155   -0.3972 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9166    2.9036    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5517    1.8976   -1.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6154    0.6025    0.6838 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3377   -0.0503    1.2025 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8686   -1.0434    2.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5976    0.8555    2.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3074    0.9913    2.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.3869    0.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848   -1.0295    0.8647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6435   -1.5056    2.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7504    3.1530   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.5535    2.6395   -2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8120    0.1756   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8090    0.1971    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6692   -1.0880    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7397   -0.2703   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4325    4.1815    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4889    1.9566    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8309   -1.0287    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3314    1.5063    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4014   -1.4680    0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9349    1.0583   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0479   -1.9162    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5958    0.6290   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364   -2.6906    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735   -0.6553   -2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743   -2.4319   -2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -2.9947   -1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -1.7078   -2.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784    0.0169   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370   -2.6265   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376   -2.7907   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    1.1076    1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9703   -2.4590   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3859    1.7994   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3380    0.7498   -3.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8295    2.8279    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4148    3.0975    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0378    3.7721   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0842    1.0446   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1554    1.0178    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2353   -0.2131    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1111   -1.6076    2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1615    1.4538    2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    1.6897    2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    0.0906    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522   -1.3969    2.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768   -1.0014    2.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751   -2.5965    2.1073 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
  4  6  1  1  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  2  0  0  0  0
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 37 38  1  6  0  0  0
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 49 50  2  0  0  0  0
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 10  2  1  0  0  0  0
 52 20  1  0  0  0  0
 29 24  1  0  0  0  0
 50 33  1  0  0  0  0
 35 27  1  0  0  0  0
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  1 54  1  0  0  0  0
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 53 91  1  0  0  0  0
 53 92  1  0  0  0  0
 53 93  1  0  0  0  0
M  END

     RDKit          3D

 93 98  0  0  0  0  0  0  0  0999 V2000
  -11.8545    2.3237   -1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2441    1.0139   -0.8641 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.6287    0.8029   -0.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0222    0.8756    0.4700 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.1285   -0.1309    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5575    2.2175    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9610    2.4544    1.9937 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6263    3.2381   -0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9240    0.5183    1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8000    0.9485    0.5854 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6641    0.0129    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4458    0.4609    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2862   -0.4220    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0657    0.0216    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9234   -0.8704    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7133   -0.4152    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542   -1.3217    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -2.5275    0.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958   -0.8452   -0.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274   -1.6457   -0.1448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5504   -1.6360   -1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137   -1.9324   -1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882   -1.0327   -0.5528 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0653   -1.1718   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -2.0414   -1.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0959   -1.0390   -2.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7669    1.3667   -2.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3756    1.6155   -0.3972 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9166    2.9036    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5517    1.8976   -1.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6154    0.6025    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3377   -0.0503    1.2025 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8686   -1.0434    2.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5976    0.8555    2.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3074    0.9913    2.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.3869    0.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012120303D          

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M  END
> <DATABASE_ID>
NP0009070

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1(O[C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C(=O)O[C@@]2([H])C([H])([H])C([H])([H])[C@@]([H])(O[C@]2([H])C([H])([H])[H])C2=C([H])C([H])=C3C(=O)C4=C(C([H])=C([H])[C@]5(O[H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@@]([H])(O[H])C(=O)[C@]45O[H])C(=O)C3=C2O[H])[C@@]([H])(O1)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H40O15/c1-18-23(51-26(39)10-8-6-5-7-9-24-19(2)52-36(4,53-24)34(45)46)13-14-25(50-18)20-11-12-21-27(29(20)40)30(41)22-15-16-37(48)17-35(3,47)32(43)33(44)38(37,49)28(22)31(21)42/h5-12,15-16,18-19,23-25,32,40,43,47-49H,13-14,17H2,1-4H3,(H,45,46)/b6-5+,9-7+,10-8+/t18-,19+,23+,24+,25-,32+,35-,36+,37+,38-/m1/s1

> <INCHI_KEY>
HWMMBHOXHRVLCU-JQHNOIMPSA-N

> <FORMULA>
C38H40O15

> <MOLECULAR_WEIGHT>
736.723

> <EXACT_MASS>
736.236720588

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
75.69519836971098

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5S)-4-[(1E,3E,5E)-7-{[(2R,3S,6R)-6-[(2R,3R,4aR,12bS)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydrotetraphen-9-yl]-2-methyloxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.414344599

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.790519313833757

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.473516635498662

> <JCHEM_PKA_STRONGEST_BASIC>
-3.339073168881842

> <JCHEM_POLAR_SURFACE_AREA>
243.64999999999995

> <JCHEM_REFRACTIVITY>
187.5805

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5S)-4-[(1E,3E,5E)-7-{[(2R,3S,6R)-6-[(2R,3R,4aR,12bS)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl]-2-methyloxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 98  0  0  0  0  0  0  0  0999 V2000
  -11.8545    2.3237   -1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2441    1.0139   -0.8641 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.6287    0.8029   -0.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0222    0.8756    0.4700 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.1285   -0.1309    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5575    2.2175    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9610    2.4544    1.9937 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6263    3.2381   -0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9240    0.5183    1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8000    0.9485    0.5854 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6641    0.0129    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4458    0.4609    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2862   -0.4220    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0657    0.0216    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9234   -0.8704    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7133   -0.4152    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542   -1.3217    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -2.5275    0.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958   -0.8452   -0.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274   -1.6457   -0.1448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5504   -1.6360   -1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137   -1.9324   -1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882   -1.0327   -0.5528 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0653   -1.1718   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -2.0414   -1.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291   -2.1159   -1.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944   -1.3389   -0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1745   -0.4549    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3621    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1487    0.4834    1.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499    0.3220    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    1.1338    1.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    0.1928    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1124   -0.6340    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2466   -1.4201   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7589   -2.2369   -1.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5752   -0.7695    0.1714 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9060   -2.1432    0.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0016   -0.2716   -1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -1.0390   -2.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2955    1.1549   -1.3575 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7669    1.3667   -2.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3756    1.6155   -0.3972 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9166    2.9036    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5517    1.8976   -1.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6154    0.6025    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3377   -0.0503    1.2025 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8686   -1.0434    2.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5976    0.8555    2.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3074    0.9913    2.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.3869    0.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848   -1.0295    0.8647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6435   -1.5056    2.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7504    3.1530   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8516    2.1651   -1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5535    2.6395   -2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8120    0.1756   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8090    0.1971    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6692   -1.0880    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7397   -0.2703   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4325    4.1815    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4889    1.9566    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8309   -1.0287    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3314    1.5063    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4014   -1.4680    0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9349    1.0583   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0479   -1.9162    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5958    0.6290   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364   -2.6906    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735   -0.6553   -2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743   -2.4319   -2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -2.9947   -1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -1.7078   -2.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784    0.0169   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370   -2.6265   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376   -2.7907   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    1.1076    1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9703   -2.4590   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3859    1.7994   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3380    0.7498   -3.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8295    2.8279    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4148    3.0975    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0378    3.7721   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0842    1.0446   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1554    1.0178    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2353   -0.2131    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1111   -1.6076    2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1615    1.4538    2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    1.6897    2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    0.0906    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522   -1.3969    2.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768   -1.0014    2.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751   -2.5965    2.1073 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
  4  6  1  1
  6  7  2  0
  6  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 28 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 34 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  6
 43 46  1  0
 46 47  1  0
 47 48  1  1
 47 49  1  0
 49 50  2  0
 23 51  1  0
 51 52  1  0
 52 53  1  0
 10  2  1  0
 52 20  1  0
 29 24  1  0
 50 33  1  0
 35 27  1  0
 47 37  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  6
  5 58  1  0
  5 59  1  0
  5 60  1  0
  8 61  1  0
 10 62  1  1
 11 63  1  0
 12 64  1  0
 13 65  1  0
 14 66  1  0
 15 67  1  0
 16 68  1  0
 20 69  1  1
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  6
 25 75  1  0
 26 76  1  0
 30 77  1  0
 38 78  1  0
 41 79  1  1
 42 80  1  0
 44 81  1  0
 44 82  1  0
 44 83  1  0
 45 84  1  0
 46 85  1  0
 46 86  1  0
 48 87  1  0
 49 88  1  0
 50 89  1  0
 52 90  1  1
 53 91  1  0
 53 92  1  0
 53 93  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0     -11.854   2.324  -1.468  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.244   1.014  -0.864  0.00  0.00           C+0
HETATM    3  O   UNK     0     -13.629   0.803  -0.845  0.00  0.00           O+0
HETATM    4  C   UNK     0     -14.022   0.876   0.470  0.00  0.00           C+0
HETATM    5  C   UNK     0     -15.129  -0.131   0.695  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.557   2.217   0.829  0.00  0.00           C+0
HETATM    7  O   UNK     0     -14.961   2.454   1.994  0.00  0.00           O+0
HETATM    8  O   UNK     0     -14.626   3.238  -0.103  0.00  0.00           O+0
HETATM    9  O   UNK     0     -12.924   0.518   1.248  0.00  0.00           O+0
HETATM   10  C   UNK     0     -11.800   0.949   0.585  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.664   0.013   0.652  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.446   0.461   0.408  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.286  -0.422   0.460  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.066   0.022   0.216  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.923  -0.870   0.272  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.713  -0.415   0.025  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.554  -1.322   0.082  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.719  -2.527   0.367  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.296  -0.845  -0.177  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.127  -1.646  -0.145  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.550  -1.636  -1.544  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.914  -1.932  -1.565  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.588  -1.033  -0.553  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.065  -1.172  -0.600  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.676  -2.041  -1.460  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.029  -2.116  -1.447  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.794  -1.339  -0.592  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.175  -0.455   0.282  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.793  -0.362   0.287  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.149   0.483   1.119  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.050   0.322   1.146  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.545   1.134   1.955  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.508   0.193   1.108  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.112  -0.634   0.286  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.247  -1.420  -0.583  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.759  -2.237  -1.396  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.575  -0.770   0.171  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.906  -2.143   0.228  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.002  -0.272  -1.186  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.096  -1.039  -2.105  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.296   1.155  -1.357  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.767   1.367  -2.650  0.00  0.00           O+0
HETATM   43  C   UNK     0      11.376   1.615  -0.397  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.917   2.904   0.238  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.552   1.898  -1.087  0.00  0.00           O+0
HETATM   46  C   UNK     0      11.615   0.603   0.684  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.338  -0.050   1.202  0.00  0.00           C+0
HETATM   48  O   UNK     0      10.869  -1.043   2.121  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.598   0.856   2.075  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.307   0.991   2.062  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.130  -1.387   0.693  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.185  -1.030   0.865  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.644  -1.506   2.235  0.00  0.00           C+0
HETATM   54  H   UNK     0     -11.750   3.153  -0.739  0.00  0.00           H+0
HETATM   55  H   UNK     0     -10.852   2.165  -1.955  0.00  0.00           H+0
HETATM   56  H   UNK     0     -12.553   2.640  -2.280  0.00  0.00           H+0
HETATM   57  H   UNK     0     -11.812   0.176  -1.457  0.00  0.00           H+0
HETATM   58  H   UNK     0     -15.809   0.197   1.533  0.00  0.00           H+0
HETATM   59  H   UNK     0     -14.669  -1.088   0.980  0.00  0.00           H+0
HETATM   60  H   UNK     0     -15.740  -0.270  -0.223  0.00  0.00           H+0
HETATM   61  H   UNK     0     -14.432   4.181   0.210  0.00  0.00           H+0
HETATM   62  H   UNK     0     -11.489   1.957   0.924  0.00  0.00           H+0
HETATM   63  H   UNK     0     -10.831  -1.029   0.899  0.00  0.00           H+0
HETATM   64  H   UNK     0      -9.331   1.506   0.166  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.401  -1.468   0.702  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.935   1.058  -0.026  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.048  -1.916   0.515  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.596   0.629  -0.217  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.336  -2.691   0.113  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.774  -0.655  -2.050  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.074  -2.432  -2.116  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.072  -2.995  -1.298  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.285  -1.708  -2.596  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.278   0.017  -0.747  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.037  -2.627  -2.108  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.538  -2.791  -2.113  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.414   1.108   1.783  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.970  -2.459  -0.703  0.00  0.00           H+0
HETATM   79  H   UNK     0       9.386   1.799  -1.258  0.00  0.00           H+0
HETATM   80  H   UNK     0      10.338   0.750  -3.311  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.829   2.828   0.435  0.00  0.00           H+0
HETATM   82  H   UNK     0      11.415   3.098   1.211  0.00  0.00           H+0
HETATM   83  H   UNK     0      11.038   3.772  -0.463  0.00  0.00           H+0
HETATM   84  H   UNK     0      13.084   1.045  -1.109  0.00  0.00           H+0
HETATM   85  H   UNK     0      12.155   1.018   1.553  0.00  0.00           H+0
HETATM   86  H   UNK     0      12.235  -0.213   0.260  0.00  0.00           H+0
HETATM   87  H   UNK     0      10.111  -1.608   2.418  0.00  0.00           H+0
HETATM   88  H   UNK     0      10.162   1.454   2.779  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.809   1.690   2.749  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.248   0.091   0.828  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.152  -1.397   2.995  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.577  -1.001   2.557  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.875  -2.596   2.107  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3   10   57                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6    9                                             
CONECT    5    4   58   59   60                                             
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6   61                                                       
CONECT    9    4   10                                                       
CONECT   10    9   11    2   62                                             
CONECT   11   10   12   63                                                  
CONECT   12   11   13   64                                                  
CONECT   13   12   14   65                                                  
CONECT   14   13   15   66                                                  
CONECT   15   14   16   67                                                  
CONECT   16   15   17   68                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   52   69                                             
CONECT   21   20   22   70   71                                             
CONECT   22   21   23   72   73                                             
CONECT   23   22   24   51   74                                             
CONECT   24   23   25   29                                                  
CONECT   25   24   26   75                                                  
CONECT   26   25   27   76                                                  
CONECT   27   26   28   35                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28   30   24                                                  
CONECT   30   29   77                                                       
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   50                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   36   27                                                  
CONECT   36   35                                                            
CONECT   37   34   38   39   47                                             
CONECT   38   37   78                                                       
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43   79                                             
CONECT   42   41   80                                                       
CONECT   43   41   44   45   46                                             
CONECT   44   43   81   82   83                                             
CONECT   45   43   84                                                       
CONECT   46   43   47   85   86                                             
CONECT   47   46   48   49   37                                             
CONECT   48   47   87                                                       
CONECT   49   47   50   88                                                  
CONECT   50   49   33   89                                                  
CONECT   51   23   52                                                       
CONECT   52   51   53   20   90                                             
CONECT   53   52   91   92   93                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    5                                                            
CONECT   59    5                                                            
CONECT   60    5                                                            
CONECT   61    8                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   15                                                            
CONECT   68   16                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   30                                                            
CONECT   78   38                                                            
CONECT   79   41                                                            
CONECT   80   42                                                            
CONECT   81   44                                                            
CONECT   82   44                                                            
CONECT   83   44                                                            
CONECT   84   45                                                            
CONECT   85   46                                                            
CONECT   86   46                                                            
CONECT   87   48                                                            
CONECT   88   49                                                            
CONECT   89   50                                                            
CONECT   90   52                                                            
CONECT   91   53                                                            
CONECT   92   53                                                            
CONECT   93   53                                                            
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
  -11.8545    2.3237   -1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2441    1.0139   -0.8641 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.6287    0.8029   -0.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0222    0.8756    0.4700 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.1285   -0.1309    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5575    2.2175    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9610    2.4544    1.9937 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6263    3.2381   -0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9240    0.5183    1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8000    0.9485    0.5854 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6641    0.0129    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4458    0.4609    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2862   -0.4220    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0657    0.0216    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9234   -0.8704    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7133   -0.4152    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542   -1.3217    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -2.5275    0.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958   -0.8452   -0.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274   -1.6457   -0.1448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5504   -1.6360   -1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137   -1.9324   -1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882   -1.0327   -0.5528 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0653   -1.1718   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -2.0414   -1.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291   -2.1159   -1.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944   -1.3389   -0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1745   -0.4549    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3621    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1487    0.4834    1.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499    0.3220    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    1.1338    1.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    0.1928    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1124   -0.6340    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2466   -1.4201   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7589   -2.2369   -1.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5752   -0.7695    0.1714 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9060   -2.1432    0.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0016   -0.2716   -1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -1.0390   -2.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2955    1.1549   -1.3575 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7669    1.3667   -2.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3756    1.6155   -0.3972 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9166    2.9036    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5517    1.8976   -1.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6154    0.6025    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3377   -0.0503    1.2025 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8686   -1.0434    2.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5976    0.8555    2.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3074    0.9913    2.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.3869    0.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848   -1.0295    0.8647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6435   -1.5056    2.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7504    3.1530   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8516    2.1651   -1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5535    2.6395   -2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8120    0.1756   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8090    0.1971    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6692   -1.0880    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7397   -0.2703   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4325    4.1815    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4889    1.9566    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8309   -1.0287    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3314    1.5063    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4014   -1.4680    0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9349    1.0583   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0479   -1.9162    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5958    0.6290   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364   -2.6906    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735   -0.6553   -2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743   -2.4319   -2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -2.9947   -1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -1.7078   -2.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784    0.0169   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370   -2.6265   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376   -2.7907   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    1.1076    1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9703   -2.4590   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3859    1.7994   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3380    0.7498   -3.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8295    2.8279    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4148    3.0975    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0378    3.7721   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0842    1.0446   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1554    1.0178    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2353   -0.2131    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1111   -1.6076    2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1615    1.4538    2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    1.6897    2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    0.0906    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522   -1.3969    2.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768   -1.0014    2.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751   -2.5965    2.1073 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
  4  6  1  1
  6  7  2  0
  6  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 28 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 34 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  6
 43 46  1  0
 46 47  1  0
 47 48  1  1
 47 49  1  0
 49 50  2  0
 23 51  1  0
 51 52  1  0
 52 53  1  0
 10  2  1  0
 52 20  1  0
 29 24  1  0
 50 33  1  0
 35 27  1  0
 47 37  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  6
  5 58  1  0
  5 59  1  0
  5 60  1  0
  8 61  1  0
 10 62  1  1
 11 63  1  0
 12 64  1  0
 13 65  1  0
 14 66  1  0
 15 67  1  0
 16 68  1  0
 20 69  1  1
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  6
 25 75  1  0
 26 76  1  0
 30 77  1  0
 38 78  1  0
 41 79  1  1
 42 80  1  0
 44 81  1  0
 44 82  1  0
 44 83  1  0
 45 84  1  0
 46 85  1  0
 46 86  1  0
 48 87  1  0
 49 88  1  0
 50 89  1  0
 52 90  1  1
 53 91  1  0
 53 92  1  0
 53 93  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,4S,5S)-4-[(1E,3E,5E)-7-[[(2R,5S,6R)-2-[(2R,3R,4AR,12BS)-1,2,3,4,4a,12b-hexahydro-3-methyl-2,3,4a,8,12b-pentahydroxy-1,7,12-trioxobenzo[a]anthracene-9-yl]-6-methyltetrahydro-2H-pyran-5-yl]oxy]-7-oxo-1,3,5-heptatrienyl]-2,5-dimethyl-1,3-dioxolane-2-carboxylate	Generator
(2S,4S,5S)-4-[(1E,3E,5E)-7-{[(2R,3S,6R)-6-[(2R,3R,4ar,12BS)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydrotetraphen-9-yl]-2-methyloxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl]-2,5-dimethyl-1,3-dioxolane-2-carboxylate	Generator

Chemical Formula

C₃₈H₄₀O₁₅

Average Mass

736.7230 Da

Monoisotopic Mass

736.23672 Da

IUPAC Name

(2S,4S,5S)-4-[(1E,3E,5E)-7-{[(2R,3S,6R)-6-[(2R,3R,4aR,12bS)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydrotetraphen-9-yl]-2-methyloxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid

Traditional Name

(2S,4S,5S)-4-[(1E,3E,5E)-7-{[(2R,3S,6R)-6-[(2R,3R,4aR,12bS)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl]-2-methyloxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@](C)(O[C@H]1\C=C\C=C\C=C\C(=O)O[C@H]1CC[C@@H](O[C@@H]1C)C1=C(O)C2=C(C=C1)C(=O)C1=C(C=C[C@]3(O)C[C@@](C)(O)[C@@H](O)C(=O)[C@]13O)C2=O)C(O)=O

InChI Identifier

InChI=1S/C38H40O15/c1-18-23(51-26(39)10-8-6-5-7-9-24-19(2)52-36(4,53-24)34(45)46)13-14-25(50-18)20-11-12-21-27(29(20)40)30(41)22-15-16-37(48)17-35(3,47)32(43)33(44)38(37,49)28(22)31(21)42/h5-12,15-16,18-19,23-25,32,40,43,47-49H,13-14,17H2,1-4H3,(H,45,46)/b6-5+,9-7+,10-8+/t18-,19+,23+,24+,25-,32+,35-,36+,37+,38-/m1/s1

InChI Key

HWMMBHOXHRVLCU-JQHNOIMPSA-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	2032948
Streptomyces MH406-SF1	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	2.61	ALOGPS
logP	2.41	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	243.65 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	187.58 m³·mol⁻¹	ChemAxon
Polarizability	75.7 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

NPA020672

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442923

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102485375

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sawa R, Matsuda N, Uchida T, Ikeda T, Sawa T, Naganawa H, Hamada M, Takeuchi T: Dioxamycin, a new benz[a]anthraquinone antibiotic. J Antibiot (Tokyo). 1991 Apr;44(4):396-402. doi: 10.7164/antibiotics.44.396. [PubMed:2032948 ]

Showing NP-Card for Dioxamycin (NP0009070)

MOL for NP0009070 (Dioxamycin)

3D MOL for NP0009070 (Dioxamycin)

3D SDF for NP0009070 (Dioxamycin)

3D-SDF for NP0009070 (Dioxamycin)

PDB for NP0009070 (Dioxamycin)

3D PDB for NP0009070 (Dioxamycin)

SMILES for NP0009070 (Dioxamycin)

INCHI for NP0009070 (Dioxamycin)

Structure for NP0009070 (Dioxamycin)

3D Structure for NP0009070 (Dioxamycin)