NP-MRD: Showing NP-Card for Microluside A (NP0013352)

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Record Information

Version

2.0

Created at

2021-01-05 22:44:24 UTC

Updated at

2021-07-15 17:14:14 UTC

NP-MRD ID

NP0013352

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Microluside A

Provided By

NPAtlas

Description

Microluside A is found in Micrococcus sp. EG45. Microluside A was first documented in 2014 (PMID: 25283555). Based on a literature review very few articles have been published on Microluside A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106563D          

114121  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307042106563D          

114121  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0013352

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C(=O)O[C@@]1([H])[C@]([H])(OC2=C3OC4=C(C([H])=C([H])C([H])=C4O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[C@@]5([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(OC(=O)C6=C([H])C([H])=C(O[H])C([H])=C6[H])[C@@]([H])(O[H])[C@]5([H])O[H])[C@@]([H])(O[H])[C@]4([H])O[H])C(=O)C3=C([H])C([H])=C2[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H46O23/c46-15-26-30(52)31(53)40(67-42(59)19-9-13-21(50)14-10-19)45(62-26)61-25-6-2-4-23-29(51)22-3-1-5-24(36(22)65-37(23)25)60-43-34(56)33(55)39(28(17-48)63-43)68-44-35(57)32(54)38(27(16-47)64-44)66-41(58)18-7-11-20(49)12-8-18/h1-14,26-28,30-35,38-40,43-50,52-57H,15-17H2/t26-,27+,28+,30-,31+,32+,33+,34+,35+,38+,39+,40-,43+,44-,45-/m1/s1

> <INCHI_KEY>
BGZRIXRLEGZUKI-LNHZTKDKSA-N

> <FORMULA>
C45H46O23

> <MOLECULAR_WEIGHT>
954.84

> <EXACT_MASS>
954.242987741

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
93.87356437000643

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-[(5-{[(2R,3S,4S,5R,6S)-5-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9-oxo-9H-xanthen-4-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxybenzoate

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
0.42900679866666586

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.79214524250379

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.19025514164188

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649125367341173

> <JCHEM_POLAR_SURFACE_AREA>
356.81

> <JCHEM_REFRACTIVITY>
221.08599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-[(5-{[(2R,3S,4S,5R,6S)-5-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9-oxoxanthen-4-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

114121  0  0  0  0  0  0  0  0999 V2000
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   -9.7205    0.6742   -2.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0882    0.8561   -2.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8215    0.5371   -1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2103    0.7128   -1.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1942    0.0424    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8319   -0.1339    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678    3.2654    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262    2.7240    0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152    3.4939   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161   -0.1544    1.0272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8812   -1.2044    1.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474   -0.5725    1.0784 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2921    0.3863    1.6194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -1.7400   -1.8133 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4947   -1.5753   -3.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4444   -1.5252   -1.8140 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9820   -2.4873   -2.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5717   -0.7756    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7736   -1.3688    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8935   -0.5571    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8339    0.7924    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9856    1.5594    0.6139 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6179    1.3757    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4939    0.5856   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2519   -2.8567   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5409   -3.0597    0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0936   -3.0248    1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786    0.0915   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236    0.1238   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -2.3042   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121   -2.8012   -2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717   -2.4849   -2.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -1.3975   -4.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    0.6301   -0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    3.3357   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347    5.7455   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560    6.7469   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041    6.2097    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7529    4.7457    1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3502    2.3024    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7499    0.4560    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4382   -1.5576    3.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050   -3.3135    2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3584   -3.7964    3.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4925   -3.1568    4.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8801   -3.5819    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6985   -2.4557    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9275   -2.7290   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915   -3.2023   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0143   -0.3782   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1934    0.9437   -3.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6047    1.2416   -3.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8447   -0.0245   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8109   -0.2011    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3069   -0.5199    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809    0.5928    1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527   -1.3195    2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090   -1.4646    1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    0.2929    2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222   -2.8514   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132   -0.6510   -3.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879   -0.5075   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689   -2.7209   -3.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8748   -2.4394    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8366   -1.0260    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5870    1.7577   -0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6003    2.4477    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5618    1.0804   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
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 13 14  1  0
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 15 16  1  0
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 18 19  2  0
 19 20  1  0
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 21 22  1  0
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 23 24  2  0
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 31 32  1  0
 32 33  1  0
 33 34  1  0
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 33 36  1  0
 36 37  1  0
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 41 42  1  0
 42 43  2  0
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 47 48  1  0
 47 49  1  0
 49 50  2  0
 29 51  2  0
 51 52  1  0
 52 53  1  0
 16 54  1  0
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 54 56  1  0
 56 57  1  0
  9 58  1  0
 58 59  1  0
 58 60  1  0
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  2 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 65 67  1  0
 67 68  2  0
 60  4  1  0
 68 62  1  0
 56 11  1  0
 53 18  1  0
 53 22  2  0
 51 25  1  0
 40 31  1  0
 50 44  1  0
  4 69  1  6
  5 70  1  1
  6 71  1  0
  6 72  1  0
  7 73  1  0
  9 74  1  6
 11 75  1  6
 12 76  1  1
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 48 99  1  0
 49100  1  0
 50101  1  0
 54102  1  1
 55103  1  0
 56104  1  1
 57105  1  0
 58106  1  1
 59107  1  0
 60108  1  6
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 66112  1  0
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 68114  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  O   UNK     0       9.476  -2.873   0.132  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.392  -1.636  -0.003  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.176  -1.018  -0.305  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.996  -1.806  -0.465  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.975  -1.451   0.589  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.340  -2.617   1.266  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.333  -3.564   1.613  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.079  -0.498   0.216  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.204  -0.895  -0.836  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.114  -1.541  -0.339  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.910  -0.868  -0.340  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.785  -1.483  -1.075  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.155  -2.026  -2.456  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.537  -0.973  -3.298  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.235  -0.580  -1.308  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.355   0.424  -0.343  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.331   1.564  -0.637  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.081   2.900  -0.674  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.116   3.753  -1.079  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.924   5.090  -1.133  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.273   5.695  -0.801  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.312   4.853  -0.396  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.515   5.452  -0.059  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.708   6.678  -0.102  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.537   4.612   0.343  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.781   5.137   0.702  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.802   4.313   1.104  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.543   2.950   1.136  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.310   2.420   0.781  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.028   1.074   0.803  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.885   0.036   1.214  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.145  -0.833   2.008  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.873  -1.852   2.574  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.861  -2.931   2.984  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.969  -2.395   3.894  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.812  -2.499   1.581  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.093  -1.954   1.675  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.260  -2.156   0.193  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.944  -2.505   0.035  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.502  -0.674   0.011  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.903  -0.487  -0.025  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.629   0.004  -1.075  0.00  0.00           C+0
HETATM   43  O   UNK     0      -7.006   0.323  -2.117  0.00  0.00           O+0
HETATM   44  C   UNK     0      -9.075   0.179  -1.054  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.720   0.674  -2.166  0.00  0.00           C+0
HETATM   46  C   UNK     0     -11.088   0.856  -2.175  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.822   0.537  -1.052  0.00  0.00           C+0
HETATM   48  O   UNK     0     -13.210   0.713  -1.035  0.00  0.00           O+0
HETATM   49  C   UNK     0     -11.194   0.042   0.065  0.00  0.00           C+0
HETATM   50  C   UNK     0      -9.832  -0.134   0.060  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.268   3.265   0.372  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.126   2.724   0.050  0.00  0.00           O+0
HETATM   53  C   UNK     0      -1.115   3.494  -0.342  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.016  -0.154   1.027  0.00  0.00           C+0
HETATM   55  O   UNK     0      -0.881  -1.204   1.229  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.447  -0.573   1.078  0.00  0.00           C+0
HETATM   57  O   UNK     0       2.292   0.386   1.619  0.00  0.00           O+0
HETATM   58  C   UNK     0       4.945  -1.740  -1.813  0.00  0.00           C+0
HETATM   59  O   UNK     0       4.495  -1.575  -3.146  0.00  0.00           O+0
HETATM   60  C   UNK     0       6.444  -1.525  -1.814  0.00  0.00           C+0
HETATM   61  O   UNK     0       6.982  -2.487  -2.694  0.00  0.00           O+0
HETATM   62  C   UNK     0      10.572  -0.776   0.151  0.00  0.00           C+0
HETATM   63  C   UNK     0      11.774  -1.369   0.460  0.00  0.00           C+0
HETATM   64  C   UNK     0      12.893  -0.557   0.607  0.00  0.00           C+0
HETATM   65  C   UNK     0      12.834   0.792   0.456  0.00  0.00           C+0
HETATM   66  O   UNK     0      13.986   1.559   0.614  0.00  0.00           O+0
HETATM   67  C   UNK     0      11.618   1.376   0.145  0.00  0.00           C+0
HETATM   68  C   UNK     0      10.494   0.586  -0.005  0.00  0.00           C+0
HETATM   69  H   UNK     0       7.252  -2.857  -0.326  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.598  -0.946   1.408  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.954  -2.224   2.257  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.541  -3.060   0.674  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.094  -3.025   1.978  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.979   0.092  -1.300  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.124   0.124  -0.790  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.351  -2.304  -0.448  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.912  -2.801  -2.348  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.272  -2.485  -2.944  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.795  -1.397  -4.155  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.436   0.630  -0.248  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.054   3.336  -1.343  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.735   5.745  -1.450  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.456   6.747  -0.833  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.904   6.210   0.651  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.753   4.746   1.376  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.350   2.302   1.452  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.750   0.456   1.770  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.438  -1.558   3.489  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.305  -3.313   2.124  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.358  -3.796   3.462  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.493  -3.157   4.347  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.880  -3.582   1.742  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.699  -2.456   1.074  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.928  -2.729  -0.514  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.892  -3.202  -0.689  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.014  -0.378  -0.925  0.00  0.00           H+0
HETATM   97  H   UNK     0      -9.193   0.944  -3.084  0.00  0.00           H+0
HETATM   98  H   UNK     0     -11.605   1.242  -3.038  0.00  0.00           H+0
HETATM   99  H   UNK     0     -13.845  -0.025  -1.326  0.00  0.00           H+0
HETATM  100  H   UNK     0     -11.811  -0.201   0.942  0.00  0.00           H+0
HETATM  101  H   UNK     0      -9.307  -0.520   0.919  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.181   0.593   1.791  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.953  -1.319   2.222  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.509  -1.465   1.731  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.426   0.293   2.587  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.822  -2.851  -1.649  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.513  -0.651  -3.441  0.00  0.00           H+0
HETATM  108  H   UNK     0       6.688  -0.507  -2.184  0.00  0.00           H+0
HETATM  109  H   UNK     0       6.369  -2.721  -3.425  0.00  0.00           H+0
HETATM  110  H   UNK     0      11.875  -2.439   0.592  0.00  0.00           H+0
HETATM  111  H   UNK     0      13.837  -1.026   0.851  0.00  0.00           H+0
HETATM  112  H   UNK     0      14.587   1.758  -0.177  0.00  0.00           H+0
HETATM  113  H   UNK     0      11.600   2.448   0.031  0.00  0.00           H+0
HETATM  114  H   UNK     0       9.562   1.080  -0.249  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   62                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   60   69                                             
CONECT    5    4    6    8   70                                             
CONECT    6    5    7   71   72                                             
CONECT    7    6   73                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   58   74                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   56   75                                             
CONECT   12   11   13   15   76                                             
CONECT   13   12   14   77   78                                             
CONECT   14   13   79                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17   54   80                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   53                                                  
CONECT   19   18   20   81                                                  
CONECT   20   19   21   82                                                  
CONECT   21   20   22   83                                                  
CONECT   22   21   23   53                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   51                                                  
CONECT   26   25   27   84                                                  
CONECT   27   26   28   85                                                  
CONECT   28   27   29   86                                                  
CONECT   29   28   30   51                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   40   87                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   36   88                                             
CONECT   34   33   35   89   90                                             
CONECT   35   34   91                                                       
CONECT   36   33   37   38   92                                             
CONECT   37   36   93                                                       
CONECT   38   36   39   40   94                                             
CONECT   39   38   95                                                       
CONECT   40   38   41   31   96                                             
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   50                                                  
CONECT   45   44   46   97                                                  
CONECT   46   45   47   98                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47   99                                                       
CONECT   49   47   50  100                                                  
CONECT   50   49   44  101                                                  
CONECT   51   29   52   25                                                  
CONECT   52   51   53                                                       
CONECT   53   52   18   22                                                  
CONECT   54   16   55   56  102                                             
CONECT   55   54  103                                                       
CONECT   56   54   57   11  104                                             
CONECT   57   56  105                                                       
CONECT   58    9   59   60  106                                             
CONECT   59   58  107                                                       
CONECT   60   58   61    4  108                                             
CONECT   61   60  109                                                       
CONECT   62    2   63   68                                                  
CONECT   63   62   64  110                                                  
CONECT   64   63   65  111                                                  
CONECT   65   64   66   67                                                  
CONECT   66   65  112                                                       
CONECT   67   65   68  113                                                  
CONECT   68   67   62  114                                                  
CONECT   69    4                                                            
CONECT   70    5                                                            
CONECT   71    6                                                            
CONECT   72    6                                                            
CONECT   73    7                                                            
CONECT   74    9                                                            
CONECT   75   11                                                            
CONECT   76   12                                                            
CONECT   77   13                                                            
CONECT   78   13                                                            
CONECT   79   14                                                            
CONECT   80   16                                                            
CONECT   81   19                                                            
CONECT   82   20                                                            
CONECT   83   21                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   28                                                            
CONECT   87   31                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   37                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   40                                                            
CONECT   97   45                                                            
CONECT   98   46                                                            
CONECT   99   48                                                            
CONECT  100   49                                                            
CONECT  101   50                                                            
CONECT  102   54                                                            
CONECT  103   55                                                            
CONECT  104   56                                                            
CONECT  105   57                                                            
CONECT  106   58                                                            
CONECT  107   59                                                            
CONECT  108   60                                                            
CONECT  109   61                                                            
CONECT  110   63                                                            
CONECT  111   64                                                            
CONECT  112   66                                                            
CONECT  113   67                                                            
CONECT  114   68                                                            
MASTER        0    0    0    0    0    0    0    0  114    0  242    0
END

RDKit          3D

114121  0  0  0  0  0  0  0  0999 V2000
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 68114  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3R,4S,5S,6R)-6-{[(2S,3R,4S,5S,6R)-6-[(5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-9-oxo-9H-xanthen-4-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 4-hydroxybenzoic acid	Generator

Chemical Formula

C₄₅H₄₆O₂₃

Average Mass

954.8400 Da

Monoisotopic Mass

954.24299 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-[(5-{[(2R,3S,4S,5R,6S)-5-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9-oxo-9H-xanthen-4-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxybenzoate

Traditional Name

(2S,3R,4S,5S,6R)-2-[(5-{[(2R,3S,4S,5R,6S)-5-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9-oxoxanthen-4-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC=CC3=C2OC2=C(C=CC=C2O[C@H]2O[C@@H](CO)[C@H](O[C@H]4O[C@@H](CO)[C@H](OC(=O)C5=CC=C(O)C=C5)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]2O)C3=O)[C@H](OC(=O)C2=CC=C(O)C=C2)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C45H46O23/c46-15-26-30(52)31(53)40(67-42(59)19-9-13-21(50)14-10-19)45(62-26)61-25-6-2-4-23-29(51)22-3-1-5-24(36(22)65-37(23)25)60-43-34(56)33(55)39(28(17-48)63-43)68-44-35(57)32(54)38(27(16-47)64-44)66-41(58)18-7-11-20(49)12-8-18/h1-14,26-28,30-35,38-40,43-50,52-57H,15-17H2/t26-,27+,28+,30-,31+,32+,33+,34+,35+,38+,39+,40-,43+,44-,45-/m1/s1

InChI Key

BGZRIXRLEGZUKI-LNHZTKDKSA-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
Micrococcus sp. EG45	NPAtlas	25283555

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	1.08	ALOGPS
logP	0.43	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.19	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	356.81 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	221.09 m³·mol⁻¹	ChemAxon
Polarizability	93.87 Å³	ChemAxon
Number of Rings	8	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

NPA004085

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440097

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584218

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Eltamany EE, Abdelmohsen UR, Ibrahim AK, Hassanean HA, Hentschel U, Ahmed SA: New antibacterial xanthone from the marine sponge-derived Micrococcus sp. EG45. Bioorg Med Chem Lett. 2014 Nov 1;24(21):4939-42. doi: 10.1016/j.bmcl.2014.09.040. Epub 2014 Sep 22. [PubMed:25283555 ]

Showing NP-Card for Microluside A (NP0013352)

MOL for NP0013352 (Microluside A)

3D MOL for NP0013352 (Microluside A)

3D SDF for NP0013352 (Microluside A)

3D-SDF for NP0013352 (Microluside A)

PDB for NP0013352 (Microluside A)

3D PDB for NP0013352 (Microluside A)

SMILES for NP0013352 (Microluside A)

INCHI for NP0013352 (Microluside A)

Structure for NP0013352 (Microluside A)

3D Structure for NP0013352 (Microluside A)