NP-MRD: Showing NP-Card for Komodoquinone B (NP0004965)

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Record Information

Version

2.0

Created at

2020-12-09 02:20:59 UTC

Updated at

2021-07-15 16:50:40 UTC

NP-MRD ID

NP0004965

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Komodoquinone B

Provided By

NPAtlas

Description

Komodoquinone B is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Komodoquinone B is found in Streptomyces. Komodoquinone B was first documented in 2003 (PMID: 14575440). Based on a literature review a small amount of articles have been published on komodoquinone B (PMID: 14646317) (PMID: 30995392).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118153D          

 42 45  0  0  0  0            999 V2000
   -5.2437   -0.0490    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8406   -0.2618    0.0001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7048   -1.5442   -0.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -0.0386    1.0700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4611    0.0621    0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940   -0.0467    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574   -0.2409    2.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    0.0381    0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935    0.2295   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333    0.3414   -1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1763    0.5301   -2.7561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599    0.2509   -0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855    0.3760   -1.8528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5095   -0.7631   -2.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546    0.7205   -1.1426 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4618    0.3111   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283    0.4835   -2.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739    0.1877   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    0.2724   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926    0.4633   -1.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088    0.1593    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7152   -0.0324    1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407   -0.1153    2.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -0.0032    1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026   -0.0843    1.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832   -0.2590    2.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4513   -0.7397    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9682   -0.2663   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959    0.9970    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5765   -1.9668   -0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917    0.8626    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140   -0.9672    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661   -0.3093    3.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106    0.6252   -3.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362    1.2203   -2.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998   -1.5585   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5005    0.5505   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749    1.7539   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0269    0.5225   -2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9487    0.2191   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5790   -0.1179    2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2225   -0.2647    3.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 15  2  1  0  0  0  0
 24 18  1  0  0  0  0
 12  5  1  0  0  0  0
 25  8  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  7 33  1  0  0  0  0
 11 34  1  0  0  0  0
 13 35  1  6  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END

     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   -5.2437   -0.0490    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8406   -0.2618    0.0001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7048   -1.5442   -0.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -0.0386    1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611    0.0621    0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940   -0.0467    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574   -0.2409    2.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    0.0381    0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935    0.2295   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333    0.3414   -1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1763    0.5301   -2.7561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599    0.2509   -0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855    0.3760   -1.8528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5095   -0.7631   -2.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546    0.7205   -1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618    0.3111   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283    0.4835   -2.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739    0.1877   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    0.2724   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926    0.4633   -1.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088    0.1593    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7152   -0.0324    1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407   -0.1153    2.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -0.0032    1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026   -0.0843    1.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832   -0.2590    2.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4513   -0.7397    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9682   -0.2663   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959    0.9970    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5765   -1.9668   -0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917    0.8626    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140   -0.9672    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661   -0.3093    3.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106    0.6252   -3.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362    1.2203   -2.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998   -1.5585   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5005    0.5505   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749    1.7539   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0269    0.5225   -2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9487    0.2191   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5790   -0.1179    2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2225   -0.2647    3.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  6
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  9 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 15  2  1  0
 24 18  1  0
 12  5  1  0
 25  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  7 33  1  0
 11 34  1  0
 13 35  1  6
 14 36  1  0
 15 37  1  0
 15 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
M  END


  Mrv1652306242118153D          

 42 45  0  0  0  0            999 V2000
   -5.2437   -0.0490    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8406   -0.2618    0.0001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7048   -1.5442   -0.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -0.0386    1.0700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4611    0.0621    0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940   -0.0467    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574   -0.2409    2.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    0.0381    0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935    0.2295   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333    0.3414   -1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1763    0.5301   -2.7561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599    0.2509   -0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855    0.3760   -1.8528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5095   -0.7631   -2.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546    0.7205   -1.1426 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4618    0.3111   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283    0.4835   -2.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739    0.1877   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    0.2724   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926    0.4633   -1.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088    0.1593    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7152   -0.0324    1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407   -0.1153    2.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -0.0032    1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026   -0.0843    1.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832   -0.2590    2.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4513   -0.7397    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9682   -0.2663   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959    0.9970    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5765   -1.9668   -0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917    0.8626    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140   -0.9672    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661   -0.3093    3.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106    0.6252   -3.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362    1.2203   -2.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998   -1.5585   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5005    0.5505   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749    1.7539   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0269    0.5225   -2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9487    0.2191   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5790   -0.1179    2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2225   -0.2647    3.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 15  2  1  0  0  0  0
 24 18  1  0  0  0  0
 12  5  1  0  0  0  0
 25  8  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  7 33  1  0  0  0  0
 11 34  1  0  0  0  0
 13 35  1  6  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004965

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C(=O)C2=C([H])C([H])=C1[H])C(O[H])=C1C(=C3O[H])[C@@]([H])(O[H])C([H])([H])[C@](O[H])(C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O7/c1-19(26)5-8-12(10(21)6-19)18(25)14-13(16(8)23)15(22)7-3-2-4-9(20)11(7)17(14)24/h2-4,10,20-21,23,25-26H,5-6H2,1H3/t10-,19-/m0/s1

> <INCHI_KEY>
SFRTWZQYMRMOOJ-OVWNDWIMSA-N

> <FORMULA>
C19H16O7

> <MOLECULAR_WEIGHT>
356.33

> <EXACT_MASS>
356.089602855

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.671966764687355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8S,10S)-1,6,8,10,11-pentahydroxy-8-methyl-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
3.000517384

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.806077341078414

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.054715987033296

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9183459449668447

> <JCHEM_POLAR_SURFACE_AREA>
135.29000000000002

> <JCHEM_REFRACTIVITY>
92.3555

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8S,10S)-1,6,8,10,11-pentahydroxy-8-methyl-9,10-dihydro-7H-tetracene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   -5.2437   -0.0490    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8406   -0.2618    0.0001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7048   -1.5442   -0.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -0.0386    1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611    0.0621    0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940   -0.0467    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574   -0.2409    2.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    0.0381    0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935    0.2295   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333    0.3414   -1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1763    0.5301   -2.7561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599    0.2509   -0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855    0.3760   -1.8528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5095   -0.7631   -2.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546    0.7205   -1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618    0.3111   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283    0.4835   -2.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739    0.1877   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    0.2724   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926    0.4633   -1.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088    0.1593    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7152   -0.0324    1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407   -0.1153    2.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -0.0032    1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026   -0.0843    1.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832   -0.2590    2.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4513   -0.7397    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9682   -0.2663   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959    0.9970    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5765   -1.9668   -0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917    0.8626    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140   -0.9672    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661   -0.3093    3.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106    0.6252   -3.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362    1.2203   -2.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998   -1.5585   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5005    0.5505   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749    1.7539   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0269    0.5225   -2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9487    0.2191   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5790   -0.1179    2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2225   -0.2647    3.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  6
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  9 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 15  2  1  0
 24 18  1  0
 12  5  1  0
 25  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  7 33  1  0
 11 34  1  0
 13 35  1  6
 14 36  1  0
 15 37  1  0
 15 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.244  -0.049   0.550  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.841  -0.262   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.705  -1.544  -0.488  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.819  -0.039   1.070  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.461   0.062   0.455  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.394  -0.047   1.311  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.557  -0.241   2.683  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.884   0.038   0.804  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.093   0.230  -0.544  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.033   0.341  -1.422  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.176   0.530  -2.756  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.260   0.251  -0.875  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.385   0.376  -1.853  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.510  -0.763  -2.615  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.655   0.721  -1.143  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.462   0.311  -1.023  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.728   0.484  -2.231  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.574   0.188  -0.059  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.861   0.272  -0.565  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.093   0.463  -1.908  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.909   0.159   0.321  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.715  -0.032   1.672  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.441  -0.115   2.166  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.363  -0.003   1.286  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.003  -0.084   1.761  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.783  -0.259   2.989  0.00  0.00           O+0
HETATM   27  H   UNK     0      -5.451  -0.740   1.396  0.00  0.00           H+0
HETATM   28  H   UNK     0      -5.968  -0.266  -0.249  0.00  0.00           H+0
HETATM   29  H   UNK     0      -5.296   0.997   0.921  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.577  -1.967  -0.690  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.992   0.863   1.677  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.814  -0.967   1.710  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.466  -0.309   3.102  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.911   0.625  -3.378  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.136   1.220  -2.534  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.100  -1.559  -2.197  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.500   0.551  -1.841  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.675   1.754  -0.778  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.027   0.523  -2.259  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.949   0.219  -0.027  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.579  -0.118   2.346  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.223  -0.265   3.215  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3    4   15                                             
CONECT    3    2   30                                                       
CONECT    4    2    5   31   32                                             
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   33                                                       
CONECT    8    6    9   25                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   34                                                       
CONECT   12   10   13    5                                                  
CONECT   13   12   14   15   35                                             
CONECT   14   13   36                                                       
CONECT   15   13    2   37   38                                             
CONECT   16    9   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   24                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   39                                                       
CONECT   21   19   22   40                                                  
CONECT   22   21   23   41                                                  
CONECT   23   22   24   42                                                  
CONECT   24   23   25   18                                                  
CONECT   25   24   26    8                                                  
CONECT   26   25                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    7                                                            
CONECT   34   11                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   15                                                            
CONECT   38   15                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   23                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

RDKit          3D

42 45  0  0  0  0  0  0  0  0999 V2000
   -5.2437   -0.0490    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8406   -0.2618    0.0001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7048   -1.5442   -0.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -0.0386    1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611    0.0621    0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940   -0.0467    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574   -0.2409    2.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    0.0381    0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935    0.2295   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333    0.3414   -1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1763    0.5301   -2.7561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599    0.2509   -0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855    0.3760   -1.8528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5095   -0.7631   -2.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546    0.7205   -1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618    0.3111   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283    0.4835   -2.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739    0.1877   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    0.2724   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926    0.4633   -1.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088    0.1593    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7152   -0.0324    1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407   -0.1153    2.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -0.0032    1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026   -0.0843    1.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832   -0.2590    2.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4513   -0.7397    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9682   -0.2663   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959    0.9970    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5765   -1.9668   -0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917    0.8626    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140   -0.9672    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661   -0.3093    3.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106    0.6252   -3.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362    1.2203   -2.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998   -1.5585   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5005    0.5505   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749    1.7539   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0269    0.5225   -2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9487    0.2191   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5790   -0.1179    2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2225   -0.2647    3.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  6
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  9 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 15  2  1  0
 24 18  1  0
 12  5  1  0
 25  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  7 33  1  0
 11 34  1  0
 13 35  1  6
 14 36  1  0
 15 37  1  0
 15 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Value	Source
(+)-Komodoquinone b	ChEBI
(8S,10S)-1,6,8,10,11-Pentahydroxy-8-methyl-7,8,9,10-tetrahydro-5,12-tetracendion	ChEBI
Komodoquinone a aglycone	ChEBI

Chemical Formula

C₁₉H₁₆O₇

Average Mass

356.3300 Da

Monoisotopic Mass

356.08960 Da

IUPAC Name

(8S,10S)-1,6,8,10,11-pentahydroxy-8-methyl-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

Traditional Name

(8S,10S)-1,6,8,10,11-pentahydroxy-8-methyl-9,10-dihydro-7H-tetracene-5,12-dione

CAS Registry Number

Not Available

SMILES

C[C@@]1(O)C[C@H](O)C2=C(O)C3=C(C(O)=C2C1)C(=O)C1=C(C(O)=CC=C1)C3=O

InChI Identifier

InChI=1S/C19H16O7/c1-19(26)5-8-12(10(21)6-19)18(25)14-13(16(8)23)15(22)7-3-2-4-9(20)11(7)17(14)24/h2-4,10,20-21,23,25-26H,5-6H2,1H3/t10-,19-/m0/s1

InChI Key

SFRTWZQYMRMOOJ-OVWNDWIMSA-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
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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	14575440

Species Where Detected

Species Name	Source	Reference
Streptomyces sp. KS3	KNApSAcK Database	22123792

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	2.08	ALOGPS
logP	3	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.05	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.29 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	92.36 m³·mol⁻¹	ChemAxon
Polarizability	35.67 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA019430

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00031957

Chemspider ID

8196720

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

167002

Good Scents ID

Not Available

References

General References

Itoh T, Kinoshita M, Aoki S, Kobayashi M: Komodoquinone A, a novel neuritogenic anthracycline, from marine Streptomyces sp. KS3. J Nat Prod. 2003 Oct;66(10):1373-7. doi: 10.1021/np030212k. [PubMed:14575440 ]
Itoh T, Kinoshita M, Wei H, Kobayashi M: Stereostructure of komodoquinone A, a neuritogenic anthracycline, from marine Streptomyces sp. KS3. Chem Pharm Bull (Tokyo). 2003 Dec;51(12):1402-4. doi: 10.1248/cpb.51.1402. [PubMed:14646317 ]
Grocholski T, Yamada K, Sinkkonen J, Tirkkonen H, Niemi J, Metsa-Ketela M: Evolutionary Trajectories for the Functional Diversification of Anthracycline Methyltransferases. ACS Chem Biol. 2019 May 17;14(5):850-856. doi: 10.1021/acschembio.9b00238. Epub 2019 Apr 23. [PubMed:30995392 ]

Showing NP-Card for Komodoquinone B (NP0004965)

MOL for NP0004965 (Komodoquinone B)

3D MOL for NP0004965 (Komodoquinone B)

3D SDF for NP0004965 (Komodoquinone B)

3D-SDF for NP0004965 (Komodoquinone B)

PDB for NP0004965 (Komodoquinone B)

3D PDB for NP0004965 (Komodoquinone B)

SMILES for NP0004965 (Komodoquinone B)

INCHI for NP0004965 (Komodoquinone B)

Structure for NP0004965 (Komodoquinone B)

3D Structure for NP0004965 (Komodoquinone B)