NP-MRD: Showing NP-Card for Julichrome Q6 glucuronide (NP0007285)

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Record Information

Version

2.0

Created at

2020-12-09 04:07:29 UTC

Updated at

2021-07-15 16:57:11 UTC

NP-MRD ID

NP0007285

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Julichrome Q6 glucuronide

Provided By

NPAtlas

Description

Julichrome Q6 glucuronide is found in Streptomyces. Julichrome Q6 glucuronide was first documented in 2007 (PMID: 17887721). Based on a literature review very few articles have been published on Julichrome Q6 glucuronide.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118393D          

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M  END

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M  END


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    4.5189   -0.0276   -0.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8699    0.3238   -0.9395 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4075   -0.0518   -2.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6152    0.1443   -2.5970 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083   -0.6426   -3.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6247   -0.4634    0.1435 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6251    0.3290    0.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6368   -0.9642    1.1776 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1471   -2.1922    0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5410    0.0149    1.4446 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0449    1.0647    2.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909    0.7628   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413   -0.6007    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958   -1.4810    0.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6704   -2.4699    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111   -3.2068    0.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7110   -1.8350   -1.1240 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.1094   -1.2501   -2.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0847    0.7477   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7117   -0.8594   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0594   -1.5712    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8877   -0.0190    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389   -1.5084    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025    1.8459   -0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    3.6980   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516    4.5117   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211    3.0238   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021    1.6408    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919    1.3930   -0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6486   -0.2252   -4.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1211   -1.3545   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9113   -0.0791    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891   -1.1309    2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1694   -2.1786   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511   -0.5072    2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4477    0.7010    3.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -2.4536    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851   -3.4587   -1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3313   -3.7476   -0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5459   -1.8690   -2.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451   -3.3674   -2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857   -2.9442   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8514   -0.8027   -2.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 14 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  6  0  0  0
 35  7  1  0  0  0  0
 31  8  1  0  0  0  0
 28 10  1  0  0  0  0
 26 16  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  5 41  1  6  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  1  0  0  0
  9 46  1  0  0  0  0
 11 47  1  0  0  0  0
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 13 49  1  0  0  0  0
 16 50  1  6  0  0  0
 18 51  1  1  0  0  0
 21 52  1  0  0  0  0
 22 53  1  6  0  0  0
 23 54  1  0  0  0  0
 24 55  1  1  0  0  0
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 27 58  1  0  0  0  0
 30 59  1  0  0  0  0
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 36 62  1  0  0  0  0
 36 63  1  0  0  0  0
 36 64  1  0  0  0  0
 37 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007285

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(OC2=C3C(O[H])=C4C(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]([H])(C4=C([H])C3=C([H])C([H])=C2[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O12/c1-9(35-10(2)26)17-12-7-11-5-4-6-14(15(11)18(28)16(12)13(27)8-25(17,3)34)36-24-21(31)19(29)20(30)22(37-24)23(32)33/h4-7,9,17,19-22,24,28-31,34H,8H2,1-3H3,(H,32,33)/t9-,17-,19+,20+,21-,22+,24-,25+/m1/s1

> <INCHI_KEY>
HMHKLPIPMGRQSG-SYYMLNSKSA-N

> <FORMULA>
C25H28O12

> <MOLECULAR_WEIGHT>
520.487

> <EXACT_MASS>
520.158076342

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
51.521314437903904

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(5S,6S)-5-[(1R)-1-(acetyloxy)ethyl]-6,9-dihydroxy-6-methyl-8-oxo-5,6,7,8-tetrahydroanthracen-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.24299419933333333

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.842703658929448

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.207951781966775

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0851170724855583

> <JCHEM_POLAR_SURFACE_AREA>
200.27999999999997

> <JCHEM_REFRACTIVITY>
122.776

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(5S,6S)-5-[(1R)-1-(acetyloxy)ethyl]-6,9-dihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 68  0  0  0  0  0  0  0  0999 V2000
   -4.8578    2.8002    2.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977    2.0396    1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1888   -0.6988    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334   -0.8592   -0.0183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4127   -0.1642   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8608    1.6100   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209    2.9847   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638    3.4594   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7156    2.5682   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4075   -0.0518   -2.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6251    0.3290    0.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6368   -0.9642    1.1776 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1471   -2.1922    0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0449    1.0647    2.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909    0.7628   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413   -0.6007    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958   -1.4810    0.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0111   -3.2068    0.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902   -2.9907   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110   -1.8350   -1.1240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9686   -2.4653   -1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094   -1.2501   -2.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6940    3.4985    3.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309    3.4211    2.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0847    0.7477   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7117   -0.8594   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0594   -1.5712    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6389   -1.5084    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8516    4.5117   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1021    1.6408    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6486   -0.2252   -4.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1211   -1.3545   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9113   -0.0791    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1694   -2.1786   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511   -0.5072    2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4477    0.7010    3.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -2.4536    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851   -3.4587   -1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3313   -3.7476   -0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5459   -1.8690   -2.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451   -3.3674   -2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857   -2.9442   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8514   -0.8027   -2.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 12 13  2  0
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 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  2  0
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 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  6
 35  7  1  0
 31  8  1  0
 28 10  1  0
 26 16  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  6
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  7 45  1  1
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 11 47  1  0
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 16 50  1  6
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 34 60  1  0
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 36 62  1  0
 36 63  1  0
 36 64  1  0
 37 65  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      -4.858   2.800   2.843  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.998   2.040   1.554  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.423   2.744   0.583  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.686   0.701   1.462  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.845   0.048   0.188  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.189  -0.699   0.417  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.733  -0.859  -0.018  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.413  -0.164  -0.045  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.189   1.163  -0.147  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.861   1.610  -0.122  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.621   2.985  -0.225  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.664   3.459  -0.204  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.716   2.568  -0.080  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.501   1.231   0.020  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.527   0.336   0.143  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.883   0.561   0.190  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.519  -0.028  -0.907  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.870   0.324  -0.940  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.407  -0.052  -2.269  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.615   0.144  -2.597  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.608  -0.643  -3.231  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.625  -0.463   0.144  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.625   0.329   0.703  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.637  -0.964   1.178  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.147  -2.192   0.704  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.541   0.015   1.445  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.045   1.065   2.210  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.191   0.763  -0.003  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.041  -0.601   0.099  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.996  -1.481   0.220  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.327  -1.053   0.077  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.670  -2.470   0.121  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.011  -3.207   0.843  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.790  -2.991  -0.695  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.711  -1.835  -1.124  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.969  -2.465  -1.575  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.109  -1.250  -2.260  0.00  0.00           O+0
HETATM   38  H   UNK     0      -4.792   2.127   3.709  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.694   3.498   3.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.931   3.421   2.841  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.085   0.748  -0.609  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.712  -0.859  -0.533  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.059  -1.571   1.069  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.888  -0.019   0.996  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.639  -1.508   0.938  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.002   1.846  -0.270  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.427   3.698  -0.321  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.852   4.512  -0.282  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.721   3.024  -0.070  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.102   1.641   0.111  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.992   1.393  -0.709  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.649  -0.225  -4.172  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.121  -1.355  -0.292  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.911  -0.079   1.559  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.189  -1.131   2.116  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.169  -2.179  -0.265  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.751  -0.507   2.023  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.448   0.701   3.030  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.996  -2.454   0.291  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.385  -3.459  -1.586  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.331  -3.748  -0.098  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.546  -1.869  -2.312  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.645  -3.367  -2.202  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.586  -2.944  -0.789  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.851  -0.803  -2.754  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7   41                                             
CONECT    6    5   42   43   44                                             
CONECT    7    5    8   35   45                                             
CONECT    8    7    9   31                                                  
CONECT    9    8   10   46                                                  
CONECT   10    9   11   28                                                  
CONECT   11   10   12   47                                                  
CONECT   12   11   13   48                                                  
CONECT   13   12   14   49                                                  
CONECT   14   13   15   28                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   26   50                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   22   51                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   52                                                       
CONECT   22   18   23   24   53                                             
CONECT   23   22   54                                                       
CONECT   24   22   25   26   55                                             
CONECT   25   24   56                                                       
CONECT   26   24   27   16   57                                             
CONECT   27   26   58                                                       
CONECT   28   14   29   10                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   59                                                       
CONECT   31   29   32    8                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   60   61                                             
CONECT   35   34   36   37    7                                             
CONECT   36   35   62   63   64                                             
CONECT   37   35   65                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    9                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   16                                                            
CONECT   51   18                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   27                                                            
CONECT   59   30                                                            
CONECT   60   34                                                            
CONECT   61   34                                                            
CONECT   62   36                                                            
CONECT   63   36                                                            
CONECT   64   36                                                            
CONECT   65   37                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  136    0
END

RDKit          3D

65 68  0  0  0  0  0  0  0  0999 V2000
   -4.8578    2.8002    2.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977    2.0396    1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4232    2.7443    0.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858    0.7010    1.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8447    0.0476    0.1877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1888   -0.6988    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334   -0.8592   -0.0183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4127   -0.1642   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1895    1.1628   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608    1.6100   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209    2.9847   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638    3.4594   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7156    2.5682   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010    1.2308    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271    0.3356    0.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832    0.5606    0.1898 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.4075   -0.0518   -2.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6152    0.1443   -2.5970 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6247   -0.4634    0.1435 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6251    0.3290    0.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6368   -0.9642    1.1776 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1471   -2.1922    0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5410    0.0149    1.4446 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0449    1.0647    2.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909    0.7628   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413   -0.6007    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958   -1.4810    0.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270   -1.0530    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704   -2.4699    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111   -3.2068    0.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902   -2.9907   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110   -1.8350   -1.1240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9686   -2.4653   -1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094   -1.2501   -2.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923    2.1273    3.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6940    3.4985    3.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309    3.4211    2.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0847    0.7477   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7117   -0.8594   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0594   -1.5712    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8877   -0.0190    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389   -1.5084    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025    1.8459   -0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    3.6980   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516    4.5117   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211    3.0238   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021    1.6408    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919    1.3930   -0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6486   -0.2252   -4.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1211   -1.3545   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9113   -0.0791    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891   -1.1309    2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1694   -2.1786   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511   -0.5072    2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4477    0.7010    3.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -2.4536    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851   -3.4587   -1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3313   -3.7476   -0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5459   -1.8690   -2.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451   -3.3674   -2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857   -2.9442   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8514   -0.8027   -2.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
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 26 27  1  0
 14 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  6
 35  7  1  0
 31  8  1  0
 28 10  1  0
 26 16  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  6
  6 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  1
  9 46  1  0
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 21 52  1  0
 22 53  1  6
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 25 56  1  0
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 27 58  1  0
 30 59  1  0
 34 60  1  0
 34 61  1  0
 36 62  1  0
 36 63  1  0
 36 64  1  0
 37 65  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-6-{[(5S,6S)-5-[(1R)-1-(acetyloxy)ethyl]-6,9-dihydroxy-6-methyl-8-oxo-5,6,7,8-tetrahydroanthracen-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₅H₂₈O₁₂

Average Mass

520.4870 Da

Monoisotopic Mass

520.15808 Da

IUPAC Name

(2S,3S,4S,5R,6S)-6-{[(5S,6S)-5-[(1R)-1-(acetyloxy)ethyl]-6,9-dihydroxy-6-methyl-8-oxo-5,6,7,8-tetrahydroanthracen-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-{[(5S,6S)-5-[(1R)-1-(acetyloxy)ethyl]-6,9-dihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@@H](OC(C)=O)[C@@H]1C2=C(C(=O)C[C@]1(C)O)C(O)=C1C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=CC=CC1=C2

InChI Identifier

InChI=1S/C25H28O12/c1-9(35-10(2)26)17-12-7-11-5-4-6-14(15(11)18(28)16(12)13(27)8-25(17,3)34)36-24-21(31)19(29)20(30)22(37-24)23(32)33/h4-7,9,17,19-22,24,28-31,34H,8H2,1-3H3,(H,32,33)/t9-,17-,19+,20+,21-,22+,24-,25+/m1/s1

InChI Key

HMHKLPIPMGRQSG-SYYMLNSKSA-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	17887721

Species Where Detected

Species Name	Source	Reference
Streptomyces sp. isolate GW6225	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	0.72	ALOGPS
logP	0.24	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	200.28 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	122.78 m³·mol⁻¹	ChemAxon
Polarizability	51.52 Å³	ChemAxon
Number of Rings	4	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

NPA011870

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00039501

Chemspider ID

23310524

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23655340

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shaaban KA, Shaaban M, Grun-Wollny I, Maier A, Fiebig HH, Laatsch H: Julichrome Q6 glucuronide, a monomeric subunit of the julimycin B-I complex from a terrestrial Streptomyces sp. J Nat Prod. 2007 Oct;70(10):1545-50. doi: 10.1021/np070196h. Epub 2007 Sep 22. [PubMed:17887721 ]

Showing NP-Card for Julichrome Q6 glucuronide (NP0007285)

MOL for NP0007285 (Julichrome Q6 glucuronide)

3D MOL for NP0007285 (Julichrome Q6 glucuronide)

3D SDF for NP0007285 (Julichrome Q6 glucuronide)

3D-SDF for NP0007285 (Julichrome Q6 glucuronide)

PDB for NP0007285 (Julichrome Q6 glucuronide)

3D PDB for NP0007285 (Julichrome Q6 glucuronide)

SMILES for NP0007285 (Julichrome Q6 glucuronide)

INCHI for NP0007285 (Julichrome Q6 glucuronide)

Structure for NP0007285 (Julichrome Q6 glucuronide)

3D Structure for NP0007285 (Julichrome Q6 glucuronide)