NP-MRD: Showing NP-Card for (+)-Mathemycin B (NP0082743)

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Record Information

Version

2.0

Created at

2022-04-29 03:49:24 UTC

Updated at

2022-04-29 03:49:24 UTC

NP-MRD ID

NP0082743

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Mathemycin B

Description

(+)-Mathemycin B is found in Actinomycete sp.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292205492D          

108111  0  0  1  0            999 V2000
    5.0013   11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    9.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652304292205492D          

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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 50 58  1  1  0  0  0
 48 59  1  6  0  0  0
 24 60  1  6  0  0  0
 23 61  1  1  0  0  0
 62 61  1  6  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 62 67  1  0  0  0  0
 67 68  1  6  0  0  0
 66 69  1  6  0  0  0
 65 70  1  1  0  0  0
 64 71  1  6  0  0  0
 21 72  1  6  0  0  0
 19 73  1  6  0  0  0
 18 74  1  1  0  0  0
 17 75  1  6  0  0  0
 15 76  1  6  0  0  0
 13 77  1  6  0  0  0
 12 78  1  1  0  0  0
 11 79  1  1  0  0  0
  9 80  1  6  0  0  0
  7 81  1  1  0  0  0
  6 82  1  1  0  0  0
  5 83  1  1  0  0  0
  4 84  1  6  0  0  0
 85 84  1  6  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 85 90  1  0  0  0  0
 89 91  1  6  0  0  0
 91 92  1  0  0  0  0
 88 93  1  1  0  0  0
 87 94  1  6  0  0  0
 95 94  1  6  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
 99100  1  0  0  0  0
 95100  1  0  0  0  0
 99101  1  1  0  0  0
101102  1  0  0  0  0
 98103  1  6  0  0  0
 97104  1  1  0  0  0
 96105  1  1  0  0  0
 86106  1  6  0  0  0
  2107  1  0  0  0  0
  1108  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0082743

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](CCCCCCN)C[C@@H](C)[C@@H]1OC(=O)CC[C@@H](C)[C@@H](O)CC\C=C\[C@H](C)[C@@H](O)\C(C)=C\[C@H](C)[C@H](O)\C(C)=C\[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](C)[C@H](O)C[C@@H](O)C[C@H](O)[C@@H](C)[C@@H](O)C[C@@H](O)C[C@@H](O)[C@@H](C)[C@@H](O)C[C@H](O)C[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)[C@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C77H142N2O29/c1-36(19-15-13-14-18-24-78)25-42(7)73-46(11)57(103-75-69(98)62(79)66(95)47(12)102-75)33-50(84)32-55(89)44(9)53(87)29-48(82)28-52(86)43(8)54(88)30-49(83)31-56(90)45(10)65(94)58(104-77-72(101)74(68(97)60(35-81)106-77)108-76-71(100)70(99)67(96)59(34-80)105-76)27-41(6)64(93)40(5)26-39(4)63(92)38(3)20-16-17-21-51(85)37(2)22-23-61(91)107-73/h16,20,26-27,36-38,40,42-60,62-77,80-90,92-101H,13-15,17-19,21-25,28-35,78-79H2,1-12H3/b20-16+,39-26+,41-27+/t36-,37+,38-,40-,42+,43-,44+,45-,46+,47+,48+,49-,50-,51-,52-,53+,54-,55-,56+,57-,58+,59+,60+,62-,63+,64-,65+,66+,67+,68+,69-,70-,71-,72-,73-,74-,75-,76+,77+/m0/s1

> <INCHI_KEY>
LNARHTBARTYDAD-WKAUZEPFSA-N

> <FORMULA>
C77H142N2O29

> <MOLECULAR_WEIGHT>
1559.968

> <EXACT_MASS>
1558.96982656

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
250

> <JCHEM_AVERAGE_POLARIZABILITY>
173.28821163566025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
23

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6S,9E,11S,12R,13E,15S,16S,17E,19R,20R,21S,22R,24S,26S,27S,28S,30R,32R,33R,34S,36S,38S,39R,40S)-38-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-40-[(2R,4S)-10-amino-4-methyldecan-2-yl]-19-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6,12,16,20,22,24,26,28,30,32,34,36-dodecahydroxy-5,11,13,15,17,21,27,33,39-nonamethyl-1-oxacyclotetraconta-9,13,17-trien-2-one

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-2.4528064506666643

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.349558812627777

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.887208450770254

> <JCHEM_PKA_STRONGEST_BASIC>
10.230219856694688

> <JCHEM_POLAR_SURFACE_AREA>
558.5500000000003

> <JCHEM_REFRACTIVITY>
397.61419999999976

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6S,9E,11S,12R,13E,15S,16S,17E,19R,20R,21S,22R,24S,26S,27S,28S,30R,32R,33R,34S,36S,38S,39R,40S)-38-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-40-[(2R,4S)-10-amino-4-methyldecan-2-yl]-19-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6,12,16,20,22,24,26,28,30,32,34,36-dodecahydroxy-5,11,13,15,17,21,27,33,39-nonamethyl-1-oxacyclotetraconta-9,13,17-trien-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  17.710   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      20.005   3.850   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      17.338   3.850   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.003  20.790   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.337  18.480   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.669  15.400   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      14.670  16.170   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      14.670   8.470   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.339   3.080   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      24.006   3.080   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      25.340   2.310   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      26.674   3.080   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      28.007   2.310   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      29.341   3.080   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      30.675   2.310   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      32.008   3.080   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      33.342   2.310   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      22.870   1.379   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      22.673  -0.770   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      24.006  -3.080   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      20.005  -2.310   0.000  0.00  0.00           O+0
HETATM   69  N   UNK     0      20.005  -5.390   0.000  0.00  0.00           N+0
HETATM   70  O   UNK     0      22.673  -6.930   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      18.672   1.540   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0       5.335  15.400   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       5.335  18.480   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0       4.001  17.710   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       1.334  17.710   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0       4.001  16.170   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      -0.000  15.400   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      -0.000  18.480   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0      -0.000  20.020   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      -1.334  20.790   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      -1.334  22.330   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      -0.000  23.100   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0       1.334  22.330   0.000  0.00  0.00           C+0
HETATM  100  O   UNK     0       1.334  20.790   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0       2.667  23.100   0.000  0.00  0.00           C+0
HETATM  102  O   UNK     0       4.001  22.330   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      -0.000  24.640   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      -2.667  23.100   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      -2.667  20.020   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0       2.667  20.020   0.000  0.00  0.00           O+0
HETATM  107  C   UNK     0       6.668  20.790   0.000  0.00  0.00           C+0
HETATM  108  O   UNK     0       9.336  22.330   0.000  0.00  0.00           O+0
CONECT    1    2   41  108                                                  
CONECT    2    1    3  107                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   84                                                  
CONECT    5    4    6   83                                                  
CONECT    6    5    7   82                                                  
CONECT    7    6    8   81                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   80                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   79                                                  
CONECT   12   11   13   78                                                  
CONECT   13   12   14   77                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   76                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   75                                                  
CONECT   18   17   19   74                                                  
CONECT   19   18   20   73                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   72                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   61                                                  
CONECT   24   23   25   60                                                  
CONECT   25   24   26   48                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   47                                                  
CONECT   32   31   33   46                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   45                                                  
CONECT   38   37   39   44                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40    1   42                                                  
CONECT   42   41                                                            
CONECT   43   39                                                            
CONECT   44   38                                                            
CONECT   45   37                                                            
CONECT   46   32                                                            
CONECT   47   31                                                            
CONECT   48   25   49   59                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   58                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56                                                            
CONECT   58   50                                                            
CONECT   59   48                                                            
CONECT   60   24                                                            
CONECT   61   23   62                                                       
CONECT   62   61   63   67                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   71                                                  
CONECT   65   64   66   70                                                  
CONECT   66   65   67   69                                                  
CONECT   67   66   62   68                                                  
CONECT   68   67                                                            
CONECT   69   66                                                            
CONECT   70   65                                                            
CONECT   71   64                                                            
CONECT   72   21                                                            
CONECT   73   19                                                            
CONECT   74   18                                                            
CONECT   75   17                                                            
CONECT   76   15                                                            
CONECT   77   13                                                            
CONECT   78   12                                                            
CONECT   79   11                                                            
CONECT   80    9                                                            
CONECT   81    7                                                            
CONECT   82    6                                                            
CONECT   83    5                                                            
CONECT   84    4   85                                                       
CONECT   85   84   86   90                                                  
CONECT   86   85   87  106                                                  
CONECT   87   86   88   94                                                  
CONECT   88   87   89   93                                                  
CONECT   89   88   90   91                                                  
CONECT   90   89   85                                                       
CONECT   91   89   92                                                       
CONECT   92   91                                                            
CONECT   93   88                                                            
CONECT   94   87   95                                                       
CONECT   95   94   96  100                                                  
CONECT   96   95   97  105                                                  
CONECT   97   96   98  104                                                  
CONECT   98   97   99  103                                                  
CONECT   99   98  100  101                                                  
CONECT  100   99   95                                                       
CONECT  101   99  102                                                       
CONECT  102  101                                                            
CONECT  103   98                                                            
CONECT  104   97                                                            
CONECT  105   96                                                            
CONECT  106   86                                                            
CONECT  107    2                                                            
CONECT  108    1                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  222    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₇H₁₄₂N₂O₂₉

Average Mass

1559.9680 Da

Monoisotopic Mass

1558.96983 Da

IUPAC Name

(5R,6S,9E,11S,12R,13E,15S,16S,17E,19R,20R,21S,22R,24S,26S,27S,28S,30R,32R,33R,34S,36S,38S,39R,40S)-38-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-40-[(2R,4S)-10-amino-4-methyldecan-2-yl]-19-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6,12,16,20,22,24,26,28,30,32,34,36-dodecahydroxy-5,11,13,15,17,21,27,33,39-nonamethyl-1-oxacyclotetraconta-9,13,17-trien-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H](CCCCCCN)C[C@@H](C)[C@@H]1OC(=O)CC[C@@H](C)[C@@H](O)CC\C=C\[C@H](C)[C@@H](O)\C(C)=C\[C@H](C)[C@H](O)\C(C)=C\[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](C)[C@H](O)C[C@@H](O)C[C@H](O)[C@@H](C)[C@@H](O)C[C@@H](O)C[C@@H](O)[C@@H](C)[C@@H](O)C[C@H](O)C[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)[C@H]1C

InChI Identifier

InChI=1S/C77H142N2O29/c1-36(19-15-13-14-18-24-78)25-42(7)73-46(11)57(103-75-69(98)62(79)66(95)47(12)102-75)33-50(84)32-55(89)44(9)53(87)29-48(82)28-52(86)43(8)54(88)30-49(83)31-56(90)45(10)65(94)58(104-77-72(101)74(68(97)60(35-81)106-77)108-76-71(100)70(99)67(96)59(34-80)105-76)27-41(6)64(93)40(5)26-39(4)63(92)38(3)20-16-17-21-51(85)37(2)22-23-61(91)107-73/h16,20,26-27,36-38,40,42-60,62-77,80-90,92-101H,13-15,17-19,21-25,28-35,78-79H2,1-12H3/b20-16+,39-26+,41-27+/t36-,37+,38-,40-,42+,43-,44+,45-,46+,47+,48+,49-,50-,51-,52-,53+,54-,55-,56+,57-,58+,59+,60+,62-,63+,64-,65+,66+,67+,68+,69-,70-,71-,72-,73-,74-,75-,76+,77+/m0/s1

InChI Key

LNARHTBARTYDAD-WKAUZEPFSA-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
Actinomycete sp.	-	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.14	ALOGPS
logP	-2.5	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	11.89	ChemAxon
pKa (Strongest Basic)	10.23	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	30	ChemAxon
Hydrogen Donor Count	23	ChemAxon
Polar Surface Area	558.55 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	397.61 m³·mol⁻¹	ChemAxon
Polarizability	173.29 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

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Mathemycin B (NP0082743)

MOL for NP0082743 ((+)-Mathemycin B)

3D MOL for NP0082743 ((+)-Mathemycin B)

3D SDF for NP0082743 ((+)-Mathemycin B)

3D-SDF for NP0082743 ((+)-Mathemycin B)

PDB for NP0082743 ((+)-Mathemycin B)

3D PDB for NP0082743 ((+)-Mathemycin B)

SMILES for NP0082743 ((+)-Mathemycin B)

INCHI for NP0082743 ((+)-Mathemycin B)

Structure for NP0082743 ((+)-Mathemycin B)

3D Structure for NP0082743 ((+)-Mathemycin B)