NP-MRD: Showing NP-Card for Rifamycin Q (NP0062097)

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Record Information

Version

2.0

Created at

2022-04-28 06:46:03 UTC

Updated at

2022-04-28 06:46:03 UTC

NP-MRD ID

NP0062097

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rifamycin Q

Description

Rifamycin Q is found in Nocardia mediterranea.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208462D          

 54 58  0  0  1  0            999 V2000
    4.3607    0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1947    0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3403   -0.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0166   -0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2474   -1.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  4 10  1  0  0  0  0
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  9 12  1  0  0  0  0
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  2 31  1  0  0  0  0
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  3 34  1  0  0  0  0
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 36 37  1  0  0  0  0
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 26 40  1  0  0  0  0
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  9 53  1  1  0  0  0
  1 54  1  0  0  0  0
M  END

     RDKit          3D

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 27 28  1  0
 28 29  2  0
 53  3  1  0
 20 19  1  0
 28  7  1  0
 27 10  1  0
 26 15  1  0
  1 55  1  0
  1 56  1  0
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  3 58  1  1
  4 59  1  0
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  8 62  1  0
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 12 64  1  0
 12 65  1  0
 12 66  1  0
 14 67  1  0
 17 68  1  0
 30 72  1  0
 34 73  1  0
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 34 75  1  0
 35 76  1  0
 36 77  1  0
 37 78  1  0
 38 79  1  1
 39 80  1  0
 39 81  1  0
 39 82  1  0
 40 83  1  1
 41 84  1  0
 42 85  1  6
 43 86  1  0
 43 87  1  0
 43 88  1  0
 44 89  1  1
 45 90  1  0
 46 91  1  6
 47 92  1  0
 47 93  1  0
 47 94  1  0
 48 95  1  1
 51 96  1  0
 51 97  1  0
 51 98  1  0
 53 99  1  6
 54100  1  0
 54101  1  0
 54102  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
M  END


  Mrv1652304282208462D          

 54 58  0  0  1  0            999 V2000
    4.3607    0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1947    0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7037   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403   -0.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5040   -0.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166   -0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2474   -1.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106   -2.1606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6018   -1.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855   -1.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842   -2.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4730   -2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320   -2.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543   -2.5606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1951   -2.0431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6832   -1.3283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4026   -0.5398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3386    0.2908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4927    1.1069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8527    1.8546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3936    2.4834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0779    2.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    3.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859    3.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050    3.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771    2.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696    3.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9795    2.3474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3241    1.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5046    1.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9755    2.0266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8424    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5363    0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1703   -0.3940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8682    0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6656    0.8456    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6343   -0.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2825    0.2501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393    3.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436    3.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    2.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4852    0.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044   -0.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480   -1.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -2.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140   -2.9769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137   -2.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990   -2.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366   -3.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438   -3.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7349   -2.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8841    1.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 33 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 26 40  1  0  0  0  0
 22 41  1  6  0  0  0
 21 42  1  6  0  0  0
 20 43  1  6  0  0  0
 19 44  1  6  0  0  0
 18 45  1  1  0  0  0
 17 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 16 50  1  1  0  0  0
 15 51  1  6  0  0  0
 51 52  1  0  0  0  0
  9 53  1  1  0  0  0
  1 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0062097

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1\C=C/O[C@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C1=C(N=C(CO)S1)C4=C3C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H48N2O12S/c1-16-11-10-12-17(2)38(49)41-29-33(47)26-25(28-36(29)54-24(15-42)40-28)27-35(21(6)32(26)46)53-39(8,37(27)48)51-14-13-23(50-9)18(3)34(52-22(7)43)20(5)31(45)19(4)30(16)44/h10-14,16,18-20,23,30-31,34,42,44-47H,15H2,1-9H3,(H,41,49)/b11-10-,14-13-,17-12-/t16-,18-,19-,20+,23+,30-,31-,34+,39-/m1/s1

> <INCHI_KEY>
IHVNYAAWOJQEJG-LPYUPHAFSA-N

> <FORMULA>
C39H48N2O12S

> <MOLECULAR_WEIGHT>
768.88

> <EXACT_MASS>
768.292796168

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
78.3373775517002

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7R,9Z,11S,12R,13R,14S,15R,16R,17R,18R,19E,21E)-2,15,17,32-tetrahydroxy-28-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.1^{4,7}.0^{5,31}.0^{26,30}]tritriaconta-1,3,5(31),9,19,21,25(32),26(30),28-nonaen-13-yl acetate

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.923951717333332

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.604278250886313

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.430606395233732

> <JCHEM_PKA_STRONGEST_BASIC>
1.5958447246146885

> <JCHEM_POLAR_SURFACE_AREA>
214.19999999999996

> <JCHEM_REFRACTIVITY>
203.03090000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7R,9Z,11S,12R,13R,14S,15R,16R,17R,18R,19E,21E)-2,15,17,32-tetrahydroxy-28-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.1^{4,7}.0^{5,31}.0^{26,30}]tritriaconta-1,3,5(31),9,19,21,25(32),26(30),28-nonaen-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       8.140   1.021   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.697   1.162   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.647  -0.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.969  -1.557   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.407  -1.626   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.498  -0.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.966  -0.539   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.929  -3.088   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.167  -4.033   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.457  -3.096   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.920  -3.577   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.997  -5.100   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.483  -5.516   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.913  -5.387   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.461  -4.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.231  -3.814   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.275  -2.480   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.751  -1.008   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.632   0.543   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.920   2.066   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.592   3.462   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.601   4.636   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.879   5.508   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.336   6.021   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.880   6.140   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.409   5.872   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.851   5.259   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.583   6.613   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      11.162   4.382   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      11.805   2.918   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.275   2.601   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.288   3.783   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.772   1.680   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.201   0.250   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      13.384  -0.735   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      14.687   0.086   0.000  0.00  0.00           C+0
HETATM   37  S   UNK     0      14.309   1.578   0.000  0.00  0.00           S+0
HETATM   38  C   UNK     0      16.117  -0.486   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      17.327   0.467   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.847   7.348   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.575   5.784   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.303   4.305   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.543   2.547   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.906   0.627   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.755  -1.328   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.090  -3.193   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.154  -4.732   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.146  -5.557   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.519  -5.445   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.118  -4.878   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.682  -6.108   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       3.442  -7.447   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.705  -3.966   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.250   2.278   0.000  0.00  0.00           O+0
CONECT    1    2    6   54                                                  
CONECT    2    1    3   31                                                  
CONECT    3    2    4   34                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   12   53                                             
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   51                                                  
CONECT   16   15   17   50                                                  
CONECT   17   16   18   46                                                  
CONECT   18   17   19   45                                                  
CONECT   19   18   20   44                                                  
CONECT   20   19   21   43                                                  
CONECT   21   20   22   42                                                  
CONECT   22   21   23   41                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   40                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30    2   32                                                  
CONECT   32   31                                                            
CONECT   33   30   34   37                                                  
CONECT   34   33    3   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   33                                                       
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   26                                                            
CONECT   41   22                                                            
CONECT   42   21                                                            
CONECT   43   20                                                            
CONECT   44   19                                                            
CONECT   45   18                                                            
CONECT   46   17   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   16                                                            
CONECT   51   15   52                                                       
CONECT   52   51                                                            
CONECT   53    9                                                            
CONECT   54    1                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₈N₂O₁₂S

Average Mass

768.8800 Da

Monoisotopic Mass

768.29280 Da

IUPAC Name

(7R,9Z,11S,12R,13R,14S,15R,16R,17R,18R,19E,21E)-2,15,17,32-tetrahydroxy-28-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.1^{4,7}.0^{5,31}.0^{26,30}]tritriaconta-1,3,5(31),9,19,21,25(32),26(30),28-nonaen-13-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1\C=C/O[C@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C1=C(N=C(CO)S1)C4=C3C2=O

InChI Identifier

InChI=1S/C39H48N2O12S/c1-16-11-10-12-17(2)38(49)41-29-33(47)26-25(28-36(29)54-24(15-42)40-28)27-35(21(6)32(26)46)53-39(8,37(27)48)51-14-13-23(50-9)18(3)34(52-22(7)43)20(5)31(45)19(4)30(16)44/h10-14,16,18-20,23,30-31,34,42,44-47H,15H2,1-9H3,(H,41,49)/b11-10-,14-13-,17-12-/t16-,18-,19-,20+,23+,30-,31-,34+,39-/m1/s1

InChI Key

IHVNYAAWOJQEJG-LPYUPHAFSA-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
Nocardia mediterranea	Bacteria	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	3.88	ALOGPS
logP	3.92	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	214.2 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	203.03 m³·mol⁻¹	ChemAxon
Polarizability	78.34 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Rifamycin Q (NP0062097)

MOL for NP0062097 (Rifamycin Q)

3D MOL for NP0062097 (Rifamycin Q)

3D SDF for NP0062097 (Rifamycin Q)

3D-SDF for NP0062097 (Rifamycin Q)

PDB for NP0062097 (Rifamycin Q)

3D PDB for NP0062097 (Rifamycin Q)

SMILES for NP0062097 (Rifamycin Q)

INCHI for NP0062097 (Rifamycin Q)

Structure for NP0062097 (Rifamycin Q)

3D Structure for NP0062097 (Rifamycin Q)