Np mrd loader

Showing NP-Card for Landomycin V (NP0009675)

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Record Information
Version2.0
Created at2021-01-05 19:16:22 UTC
Updated at2021-07-15 17:03:56 UTC
NP-MRD IDNP0009675
Secondary Accession NumbersNone
Natural Product Identification
Common NameLandomycin V
Provided ByNPAtlasNPAtlas Logo
DescriptionLandomycin V belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Landomycin V is found in Streptomyces and Streptomyces cyanogenus. Based on a literature review very few articles have been published on Landomycin V.
Structure
Data?1621576107
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0009675 (Landomycin V)


  Mrv1652307012120343D          

132140  0  0  0  0            999 V2000
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  -13.0432    0.8538    2.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3920   -1.2930    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7651   -2.6173    0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4134   -3.1492    0.2309 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.5722    1.1302   -3.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101    0.3668   -1.5619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9812    0.8326   -1.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336    2.0672   -0.9375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7595    2.0950    0.0795 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5556    2.6509   -0.3086 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3352    1.6344   -0.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    1.3912   -0.1438 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.7696   -0.4663    0.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7776    1.8460   -0.5411 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0482    2.8769    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0009675 (Landomycin V)

     RDKit          3D

132140  0  0  0  0  0  0  0  0999 V2000
  -16.2932   -2.7163    2.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9312   -2.2115    1.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0009675 (Landomycin V)


  Mrv1652307012120343D          

132140  0  0  0  0            999 V2000
  -16.2932   -2.7163    2.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9312   -2.2115    1.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5691   -0.9164    2.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2847   -0.4419    1.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0432    0.8538    2.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3920   -1.2930    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7651   -2.6173    0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0196   -3.0646    1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8447   -3.5447    0.2307 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4134   -3.1492    0.2309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8220   -3.5876   -0.9621 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1628   -1.6944    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0210   -0.8275    0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6818    0.5639    0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3719    1.4338    1.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3599    1.0200    0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9563    1.9421   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5722    1.1302   -3.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0009675

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C3=C(C(=O)C4=C(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]9([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C9([H])[H])[C@]([H])(O[H])C8([H])[H])C([H])([H])C7([H])[H])C6([H])[H])[C@]([H])(O[H])C5([H])[H])C([H])=C([H])C([H])=C4C3=O)[C@]([H])(O[H])C([H])([H])C2=C([H])C(=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C49H64O19/c1-19-12-25-14-28(51)42-43(40(25)27(50)13-19)46(57)26-8-7-9-33(41(26)47(42)58)65-37-17-31(54)49(24(6)63-37)68-39-18-34(45(56)22(4)61-39)66-35-11-10-32(20(2)59-35)64-36-16-30(53)48(23(5)62-36)67-38-15-29(52)44(55)21(3)60-38/h7-9,12-13,20-24,28-32,34-39,44-45,48-56H,10-11,14-18H2,1-6H3/t20-,21+,22+,23+,24+,28+,29+,30+,31+,32-,34+,35-,36-,37-,38-,39-,44+,45+,48+,49+/m0/s1

> <INCHI_KEY>
KTUOLVACVREQCD-MFKQRHBXSA-N

> <FORMULA>
C49H64O19

> <MOLECULAR_WEIGHT>
957.032

> <EXACT_MASS>
956.404179841

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
100.58813109784006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-8-{[(2S,4R,5S,6R)-5-{[(2S,4R,5R,6R)-4-{[(2S,5S,6S)-5-{[(2S,4R,5S,6R)-5-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-1,6-dihydroxy-3-methyl-5,6,7,12-tetrahydrotetraphene-7,12-dione

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
3.378113638333333

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.792197213550839

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.444071790187024

> <JCHEM_PKA_STRONGEST_BASIC>
-3.160620121090683

> <JCHEM_POLAR_SURFACE_AREA>
268.04999999999995

> <JCHEM_REFRACTIVITY>
234.48160000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-8-{[(2S,4R,5S,6R)-5-{[(2S,4R,5R,6R)-4-{[(2S,5S,6S)-5-{[(2S,4R,5S,6R)-5-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-1,6-dihydroxy-3-methyl-5,6-dihydrotetraphene-7,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0009675 (Landomycin V)

     RDKit          3D

132140  0  0  0  0  0  0  0  0999 V2000
  -16.2932   -2.7163    2.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9312   -2.2115    1.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5691   -0.9164    2.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2847   -0.4419    1.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0432    0.8538    2.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3920   -1.2930    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7651   -2.6173    0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0196   -3.0646    1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8447   -3.5447    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4134   -3.1492    0.2309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8220   -3.5876   -0.9621 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1628   -1.6944    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0210   -0.8275    0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6818    0.5639    0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3719    1.4338    1.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3599    1.0200    0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0390    2.3552    0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8332    2.8086    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9563    1.9421   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2296    0.5439   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3237   -0.2257   -1.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5177   -1.0688   -1.7314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9497   -0.6652   -3.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284   -0.0340   -2.9698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5722    1.1302   -3.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101    0.3668   -1.5619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9812    0.8326   -1.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336    2.0672   -0.9375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7595    2.0950    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556    2.6509   -0.3086 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3352    1.6344   -0.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    1.3912   -0.1438 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8042    0.0082    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0481   -0.5430   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1475    0.4676   -0.2063 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8950    0.2758    0.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1685   -0.1295    0.7942 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2321    0.8616    1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2887    0.1923    2.0555 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7369   -0.0501    3.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6968   -1.1450    1.4807 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5112   -0.8753    0.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7765   -1.4106    0.6231 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9772   -2.4898   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4086   -2.7477   -0.7262 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4518   -3.6324   -1.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0354   -1.4482   -1.1801 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4166   -1.5659   -0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4344   -0.2295   -0.5205 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6305    0.6002   -1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7696   -0.4663    0.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223   -1.9689    1.1247 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6334   -3.3734    1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454   -1.3562    1.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7776    1.8460   -0.5411 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0482    2.8769    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    1.9701   -0.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4147    3.8128   -1.2118 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1586    4.9233   -0.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205    4.1307   -1.4604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2729    5.2575   -2.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697    2.9633   -2.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438   -0.8228   -0.6522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4374   -0.3851    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4862   -1.6272   -0.9512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4711    0.1543   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8571   -1.2383   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0648   -2.0523   -0.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4767   -3.6266    1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0448   -1.9499    1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3316   -3.0129    3.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7939   -0.7168   -3.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0009675 (Landomycin V)

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     -16.293  -2.716   2.089  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.931  -2.212   1.783  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.569  -0.916   2.053  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.285  -0.442   1.752  0.00  0.00           C+0
HETATM    5  O   UNK     0     -13.043   0.854   2.073  0.00  0.00           O+0
HETATM    6  C   UNK     0     -12.392  -1.293   1.179  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.765  -2.617   0.903  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.020  -3.065   1.204  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.845  -3.545   0.231  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.413  -3.149   0.231  0.00  0.00           C+0
HETATM   11  O   UNK     0      -9.822  -3.588  -0.962  0.00  0.00           O+0
HETATM   12  C   UNK     0     -10.163  -1.694   0.311  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.021  -0.828   0.853  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.682   0.564   0.972  0.00  0.00           C+0
HETATM   15  O   UNK     0     -11.372   1.434   1.450  0.00  0.00           O+0
HETATM   16  C   UNK     0      -9.360   1.020   0.467  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.039   2.355   0.546  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.833   2.809   0.053  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.956   1.942  -0.514  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.230   0.544  -0.625  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.324  -0.226  -1.196  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.518  -1.069  -1.731  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.950  -0.665  -3.109  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.628  -0.034  -2.970  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.572   1.130  -3.789  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.310   0.367  -1.562  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.981   0.833  -1.486  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.834   2.067  -0.938  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.760   2.095   0.080  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.556   2.651  -0.309  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.335   1.634  -0.851  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.500   1.391  -0.144  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.804   0.008   0.249  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.048  -0.543  -0.429  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.147   0.468  -0.206  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.895   0.276   0.931  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.168  -0.130   0.794  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.232   0.862   1.206  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.289   0.192   2.055  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.737  -0.050   3.309  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.697  -1.145   1.481  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.511  -0.875   0.404  0.00  0.00           O+0
HETATM   43  C   UNK     0      11.777  -1.411   0.623  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.977  -2.490  -0.404  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.409  -2.748  -0.726  0.00  0.00           C+0
HETATM   46  O   UNK     0      13.452  -3.632  -1.800  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.035  -1.448  -1.180  0.00  0.00           C+0
HETATM   48  O   UNK     0      15.417  -1.566  -0.918  0.00  0.00           O+0
HETATM   49  C   UNK     0      13.434  -0.230  -0.521  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.630   0.600  -1.498  0.00  0.00           C+0
HETATM   51  O   UNK     0      12.770  -0.466   0.647  0.00  0.00           O+0
HETATM   52  C   UNK     0       8.522  -1.969   1.125  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.633  -3.373   1.665  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.345  -1.356   1.409  0.00  0.00           O+0
HETATM   55  C   UNK     0       4.778   1.846  -0.541  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.048   2.877   0.530  0.00  0.00           C+0
HETATM   57  O   UNK     0       3.492   1.970  -0.949  0.00  0.00           O+0
HETATM   58  C   UNK     0       0.415   3.813  -1.212  0.00  0.00           C+0
HETATM   59  O   UNK     0       1.159   4.923  -0.837  0.00  0.00           O+0
HETATM   60  C   UNK     0      -1.020   4.131  -1.460  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.273   5.258  -2.403  0.00  0.00           C+0
HETATM   62  O   UNK     0      -1.570   2.963  -2.007  0.00  0.00           O+0
HETATM   63  C   UNK     0      -3.444  -0.823  -0.652  0.00  0.00           C+0
HETATM   64  C   UNK     0      -3.437  -0.385   0.809  0.00  0.00           C+0
HETATM   65  O   UNK     0      -4.486  -1.627  -0.951  0.00  0.00           O+0
HETATM   66  C   UNK     0      -8.471   0.154  -0.100  0.00  0.00           C+0
HETATM   67  C   UNK     0      -8.857  -1.238  -0.189  0.00  0.00           C+0
HETATM   68  O   UNK     0      -8.065  -2.052  -0.695  0.00  0.00           O+0
HETATM   69  H   UNK     0     -16.477  -3.627   1.468  0.00  0.00           H+0
HETATM   70  H   UNK     0     -17.045  -1.950   1.790  0.00  0.00           H+0
HETATM   71  H   UNK     0     -16.332  -3.013   3.138  0.00  0.00           H+0
HETATM   72  H   UNK     0     -15.295  -0.261   2.503  0.00  0.00           H+0
HETATM   73  H   UNK     0     -13.769   1.483   2.453  0.00  0.00           H+0
HETATM   74  H   UNK     0     -14.293  -4.105   0.985  0.00  0.00           H+0
HETATM   75  H   UNK     0     -11.910  -4.580   0.648  0.00  0.00           H+0
HETATM   76  H   UNK     0     -12.168  -3.555  -0.852  0.00  0.00           H+0
HETATM   77  H   UNK     0      -9.879  -3.646   1.097  0.00  0.00           H+0
HETATM   78  H   UNK     0     -10.382  -3.390  -1.728  0.00  0.00           H+0
HETATM   79  H   UNK     0      -9.752   3.016   1.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.636   3.886   0.143  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.014   2.272  -0.915  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.067  -2.053  -2.032  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.678   0.038  -3.587  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.851  -1.548  -3.784  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.794  -0.717  -3.294  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.659   1.275  -4.102  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.021   1.110  -1.219  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.804   2.425  -0.494  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.551   1.011   0.380  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.153   2.610   1.007  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.043   2.991   0.682  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.494   2.046   0.750  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.958  -0.056   1.364  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.000  -0.687   0.025  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.841  -0.573  -1.541  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.235  -1.533  -0.036  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.902   0.152  -1.012  0.00  0.00           H+0
HETATM   98  H   UNK     0       7.345  -0.326  -0.311  0.00  0.00           H+0
HETATM   99  H   UNK     0       8.765   1.187   0.290  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.793   1.732   1.699  0.00  0.00           H+0
HETATM  101  H   UNK     0      10.164   0.854   2.198  0.00  0.00           H+0
HETATM  102  H   UNK     0       8.508   0.792   3.784  0.00  0.00           H+0
HETATM  103  H   UNK     0      10.303  -1.728   2.228  0.00  0.00           H+0
HETATM  104  H   UNK     0      11.837  -1.936   1.620  0.00  0.00           H+0
HETATM  105  H   UNK     0      11.456  -3.427  -0.098  0.00  0.00           H+0
HETATM  106  H   UNK     0      11.467  -2.191  -1.359  0.00  0.00           H+0
HETATM  107  H   UNK     0      13.939  -3.165   0.168  0.00  0.00           H+0
HETATM  108  H   UNK     0      12.936  -3.173  -2.538  0.00  0.00           H+0
HETATM  109  H   UNK     0      13.845  -1.356  -2.273  0.00  0.00           H+0
HETATM  110  H   UNK     0      15.482  -1.692   0.080  0.00  0.00           H+0
HETATM  111  H   UNK     0      14.324   0.412  -0.243  0.00  0.00           H+0
HETATM  112  H   UNK     0      13.244   1.432  -1.907  0.00  0.00           H+0
HETATM  113  H   UNK     0      12.227   0.009  -2.347  0.00  0.00           H+0
HETATM  114  H   UNK     0      11.829   1.087  -0.885  0.00  0.00           H+0
HETATM  115  H   UNK     0       8.536  -2.084  -0.002  0.00  0.00           H+0
HETATM  116  H   UNK     0       8.979  -4.088   0.895  0.00  0.00           H+0
HETATM  117  H   UNK     0       9.434  -3.349   2.432  0.00  0.00           H+0
HETATM  118  H   UNK     0       7.670  -3.774   2.054  0.00  0.00           H+0
HETATM  119  H   UNK     0       5.411   2.186  -1.432  0.00  0.00           H+0
HETATM  120  H   UNK     0       6.157   3.107   0.604  0.00  0.00           H+0
HETATM  121  H   UNK     0       4.595   2.650   1.507  0.00  0.00           H+0
HETATM  122  H   UNK     0       4.637   3.872   0.215  0.00  0.00           H+0
HETATM  123  H   UNK     0       0.850   3.512  -2.218  0.00  0.00           H+0
HETATM  124  H   UNK     0       1.121   5.557  -1.597  0.00  0.00           H+0
HETATM  125  H   UNK     0      -1.503   4.346  -0.477  0.00  0.00           H+0
HETATM  126  H   UNK     0      -0.551   5.205  -3.232  0.00  0.00           H+0
HETATM  127  H   UNK     0      -1.316   6.244  -1.901  0.00  0.00           H+0
HETATM  128  H   UNK     0      -2.275   5.102  -2.845  0.00  0.00           H+0
HETATM  129  H   UNK     0      -2.490  -1.409  -0.798  0.00  0.00           H+0
HETATM  130  H   UNK     0      -4.073   0.493   0.986  0.00  0.00           H+0
HETATM  131  H   UNK     0      -3.870  -1.251   1.373  0.00  0.00           H+0
HETATM  132  H   UNK     0      -2.397  -0.262   1.133  0.00  0.00           H+0
CONECT    1    2   69   70   71                                             
CONECT    2    1    3    8                                                  
CONECT    3    2    4   72                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   73                                                       
CONECT    6    4    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    2   74                                                  
CONECT    9    7   10   75   76                                             
CONECT   10    9   11   12   77                                             
CONECT   11   10   78                                                       
CONECT   12   10   13   67                                                  
CONECT   13   12   14    6                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   66                                                  
CONECT   17   16   18   79                                                  
CONECT   18   17   19   80                                                  
CONECT   19   18   20   81                                                  
CONECT   20   19   21   66                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   65   82                                             
CONECT   23   22   24   83   84                                             
CONECT   24   23   25   26   85                                             
CONECT   25   24   86                                                       
CONECT   26   24   27   63   87                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   62   88                                             
CONECT   29   28   30   89   90                                             
CONECT   30   29   31   58   91                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   57   92                                             
CONECT   33   32   34   93   94                                             
CONECT   34   33   35   95   96                                             
CONECT   35   34   36   55   97                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   54   98                                             
CONECT   38   37   39   99  100                                             
CONECT   39   38   40   41  101                                             
CONECT   40   39  102                                                       
CONECT   41   39   42   52  103                                             
CONECT   42   41   43                                                       
CONECT   43   42   44   51  104                                             
CONECT   44   43   45  105  106                                             
CONECT   45   44   46   47  107                                             
CONECT   46   45  108                                                       
CONECT   47   45   48   49  109                                             
CONECT   48   47  110                                                       
CONECT   49   47   50   51  111                                             
CONECT   50   49  112  113  114                                             
CONECT   51   49   43                                                       
CONECT   52   41   53   54  115                                             
CONECT   53   52  116  117  118                                             
CONECT   54   52   37                                                       
CONECT   55   35   56   57  119                                             
CONECT   56   55  120  121  122                                             
CONECT   57   55   32                                                       
CONECT   58   30   59   60  123                                             
CONECT   59   58  124                                                       
CONECT   60   58   61   62  125                                             
CONECT   61   60  126  127  128                                             
CONECT   62   60   28                                                       
CONECT   63   26   64   65  129                                             
CONECT   64   63  130  131  132                                             
CONECT   65   63   22                                                       
CONECT   66   20   67   16                                                  
CONECT   67   66   68   12                                                  
CONECT   68   67                                                            
CONECT   69    1                                                            
CONECT   70    1                                                            
CONECT   71    1                                                            
CONECT   72    3                                                            
CONECT   73    5                                                            
CONECT   74    8                                                            
CONECT   75    9                                                            
CONECT   76    9                                                            
CONECT   77   10                                                            
CONECT   78   11                                                            
CONECT   79   17                                                            
CONECT   80   18                                                            
CONECT   81   19                                                            
CONECT   82   22                                                            
CONECT   83   23                                                            
CONECT   84   23                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   28                                                            
CONECT   89   29                                                            
CONECT   90   29                                                            
CONECT   91   30                                                            
CONECT   92   32                                                            
CONECT   93   33                                                            
CONECT   94   33                                                            
CONECT   95   34                                                            
CONECT   96   34                                                            
CONECT   97   35                                                            
CONECT   98   37                                                            
CONECT   99   38                                                            
CONECT  100   38                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   43                                                            
CONECT  105   44                                                            
CONECT  106   44                                                            
CONECT  107   45                                                            
CONECT  108   46                                                            
CONECT  109   47                                                            
CONECT  110   48                                                            
CONECT  111   49                                                            
CONECT  112   50                                                            
CONECT  113   50                                                            
CONECT  114   50                                                            
CONECT  115   52                                                            
CONECT  116   53                                                            
CONECT  117   53                                                            
CONECT  118   53                                                            
CONECT  119   55                                                            
CONECT  120   56                                                            
CONECT  121   56                                                            
CONECT  122   56                                                            
CONECT  123   58                                                            
CONECT  124   59                                                            
CONECT  125   60                                                            
CONECT  126   61                                                            
CONECT  127   61                                                            
CONECT  128   61                                                            
CONECT  129   63                                                            
CONECT  130   64                                                            
CONECT  131   64                                                            
CONECT  132   64                                                            
MASTER        0    0    0    0    0    0    0    0  132    0  280    0
END
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3D PDB for NP0009675 (Landomycin V)

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SMILES for NP0009675 (Landomycin V)
[H]OC1=C2C3=C(C(=O)C4=C(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]9([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C9([H])[H])[C@]([H])(O[H])C8([H])[H])C([H])([H])C7([H])[H])C6([H])[H])[C@]([H])(O[H])C5([H])[H])C([H])=C([H])C([H])=C4C3=O)[C@]([H])(O[H])C([H])([H])C2=C([H])C(=C1[H])C([H])([H])[H]
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INCHI for NP0009675 (Landomycin V)
InChI=1S/C49H64O19/c1-19-12-25-14-28(51)42-43(40(25)27(50)13-19)46(57)26-8-7-9-33(41(26)47(42)58)65-37-17-31(54)49(24(6)63-37)68-39-18-34(45(56)22(4)61-39)66-35-11-10-32(20(2)59-35)64-36-16-30(53)48(23(5)62-36)67-38-15-29(52)44(55)21(3)60-38/h7-9,12-13,20-24,28-32,34-39,44-45,48-56H,10-11,14-18H2,1-6H3/t20-,21+,22+,23+,24+,28+,29+,30+,31+,32-,34+,35-,36-,37-,38-,39-,44+,45+,48+,49+/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC49H64O19
Average Mass957.0320 Da
Monoisotopic Mass956.40418 Da
IUPAC Name(6R)-8-{[(2S,4R,5S,6R)-5-{[(2S,4R,5R,6R)-4-{[(2S,5S,6S)-5-{[(2S,4R,5S,6R)-5-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-1,6-dihydroxy-3-methyl-5,6,7,12-tetrahydrotetraphene-7,12-dione
Traditional Name(6R)-8-{[(2S,4R,5S,6R)-5-{[(2S,4R,5R,6R)-4-{[(2S,5S,6S)-5-{[(2S,4R,5S,6R)-5-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-1,6-dihydroxy-3-methyl-5,6-dihydrotetraphene-7,12-dione
CAS Registry NumberNot Available
SMILES
C[C@@H]1O[C@H](CC[C@@H]1O[C@H]1C[C@@H](O)[C@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1)O[C@@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@H](C[C@H]2O)OC2=CC=CC3=C2C(=O)C2=C(C3=O)C3=C(O)C=C(C)C=C3C[C@H]2O)O[C@H](C)[C@H]1O
InChI Identifier
InChI=1S/C49H64O19/c1-19-12-25-14-28(51)42-43(40(25)27(50)13-19)46(57)26-8-7-9-33(41(26)47(42)58)65-37-17-31(54)49(24(6)63-37)68-39-18-34(45(56)22(4)61-39)66-35-11-10-32(20(2)59-35)64-36-16-30(53)48(23(5)62-36)67-38-15-29(52)44(55)21(3)60-38/h7-9,12-13,20-24,28-32,34-39,44-45,48-56H,10-11,14-18H2,1-6H3/t20-,21+,22+,23+,24+,28+,29+,30+,31+,32-,34+,35-,36-,37-,38-,39-,44+,45+,48+,49+/m0/s1
InChI KeyKTUOLVACVREQCD-MFKQRHBXSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
StreptomycesNPAtlas
Streptomyces cyanogenusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassAnthracenes  
Sub ClassAnthraquinones  
Direct ParentAnthraquinones  
Alternative Parents
Substituents
  • 9,10-anthraquinone
    • 

  • Anthraquinone
    • 

  • Phenanthrene
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • 1-naphthol
    • 

  • O-glycosyl compound
    • 

  • Naphthalene
    • 

  • Aryl ketone
    • 

  • Quinone
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Oxane
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.54ALOGPS
logP3.38ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)8.44ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area268.05 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity234.48 m³·mol⁻¹ChemAxon
Polarizability100.59 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA002417  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID26384403  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound50993745  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References