NP-MRD: Showing NP-Card for 19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one (NP0320123)

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Record Information

Version

2.0

Created at

2022-09-11 21:33:50 UTC

Updated at

2022-09-11 21:33:50 UTC

NP-MRD ID

NP0320123

Secondary Accession Numbers

None

Natural Product Identification

Common Name

19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one

Description

32,33-Didehydroroflamycoin belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one is found in Streptomyces durmitorensis. 19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one was first documented in 2011 (PMID: 21915134). Based on a literature review a small amount of articles have been published on 32,33-Didehydroroflamycoin (PMID: 31537850) (PMID: 23941529).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112223332D          

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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

116117  0  0  0  0  0  0  0  0999 V2000
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    6.5406   -0.1333   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358   -2.5281   -0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348   -3.3257    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7522   -2.0641    3.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375   -1.6255    2.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3710   -0.4797    2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7129   -1.0351    0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041   -2.7422    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1726   -2.3417   -0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
 47 46  1  0
 46 48  1  0
 46 45  1  0
 45 49  1  0
 49 50  1  0
 50 51  2  0
 50  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 18 52  1  0
 43 45  1  0
 52 13  1  0
 47111  1  0
 47112  1  0
 47113  1  0
 46110  1  0
 48114  1  0
 48115  1  0
 48116  1  0
 45109  1  6
  1 53  1  0
  1 54  1  0
  1 55  1  0
  3 56  1  0
  4 57  1  0
  5 58  1  0
  6 59  1  0
  7 60  1  0
  8 61  1  0
  9 62  1  0
 10 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  6
 14 68  1  0
 14 69  1  0
 15 70  1  1
 16 71  1  0
 17 72  1  0
 17 73  1  0
 19 74  1  0
 20 75  1  0
 20 76  1  0
 21 77  1  6
 22 78  1  0
 23 79  1  0
 23 80  1  0
 24 81  1  6
 25 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  6
 28 86  1  0
 29 87  1  0
 29 88  1  0
 30 89  1  6
 31 90  1  0
 32 91  1  0
 32 92  1  0
 33 93  1  6
 34 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  1
 37 98  1  0
 38 99  1  0
 38100  1  0
 39101  1  1
 40102  1  0
 41103  1  0
 42104  1  0
 43105  1  1
 44106  1  0
 44107  1  0
 44108  1  0
M  END


  Mrv1652309112223332D          

 52 53  0  0  0  0            999 V2000
   13.8821   -1.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895   -1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2876   -2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6932   -2.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9005   -2.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7024   -1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9097   -1.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7116   -0.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9189   -0.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7208    0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9281    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7300    1.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9373    1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3429    0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5502    1.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    0.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3521    1.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466    2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    2.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7484    3.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    3.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3613    2.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7576    4.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3521    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5594    5.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    5.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7484    6.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5502    7.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5410    5.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7392    5.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5318    4.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7300    4.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1355    3.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5226    3.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7208    3.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263    2.5653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5134    2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7116    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1171    1.5356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5042    1.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7024    1.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4950    0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6932    0.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2876    0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0803    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5980    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4858   -0.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839   -0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4766   -1.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7392    2.2220    0.0000 O   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
  3  4  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 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
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 39  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 45 49  1  0  0  0  0
 49 50  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  2  0  0  0  0
 18 52  1  0  0  0  0
 13 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0320123

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1OC(=O)C(C)=CC=CC=CC=CC=CCC2CC(O)CC(O)(CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)C=CC1C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C40H64O12/c1-26(2)38-27(3)15-16-29(41)17-30(42)18-31(43)19-32(44)20-33(45)21-34(46)22-35(47)24-40(50)25-36(48)23-37(52-40)14-12-10-8-6-5-7-9-11-13-28(4)39(49)51-38/h5-13,15-16,26-27,29-38,41-48,50H,14,17-25H2,1-4H3

> <INCHI_KEY>
VMVYYIRRFSRPER-UHFFFAOYSA-N

> <FORMULA>
C40H64O12

> <MOLECULAR_WEIGHT>
736.94

> <EXACT_MASS>
736.439777501

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
83.04105177874405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
19,21,23,25,27,29,31,33,35-nonahydroxy-12,16-dimethyl-15-(propan-2-yl)-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one

> <JCHEM_LOGP>
1.4436044526666683

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.201133819012881

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.891892142739286

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7576731275341375

> <JCHEM_POLAR_SURFACE_AREA>
217.59999999999997

> <JCHEM_REFRACTIVITY>
205.13710000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      25.913  -3.327   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.434  -2.900   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.804  -4.395   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.694  -5.462   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.214  -5.035   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.844  -3.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.365  -3.113   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.995  -1.618   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.515  -1.191   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.145   0.304   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.666   0.731   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.296   2.226   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.816   2.653   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.707   1.585   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.227   2.012   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.117   0.944   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.857   3.507   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.967   4.575   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.487   5.002   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.597   6.070   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.117   6.497   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.008   5.429   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.748   7.992   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.857   9.060   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.378   9.487   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.487  10.555   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.597  11.622   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.227  13.117   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.077  11.195   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.446   9.700   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.337   8.633   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      15.926   9.273   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.296   7.778   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      15.186   6.711   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      17.776   7.351   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.145   5.856   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      17.036   4.788   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      19.625   5.429   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.995   3.934   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      18.885   2.866   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      21.475   3.507   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.844   2.012   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      23.324   1.585   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.434   2.653   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      23.694   0.090   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.804   1.158   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      26.283   0.731   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      25.383   2.585   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      25.173  -0.337   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      25.543  -1.832   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      27.023  -2.259   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      14.446   4.148   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   52                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20   52                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   49                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   45   50                                                       
CONECT   50   49    2   51                                                  
CONECT   51   50                                                            
CONECT   52   18   13                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₄O₁₂

Average Mass

736.9400 Da

Monoisotopic Mass

736.43978 Da

IUPAC Name

19,21,23,25,27,29,31,33,35-nonahydroxy-12,16-dimethyl-15-(propan-2-yl)-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one

Traditional Name

19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one

CAS Registry Number

Not Available

SMILES

CC(C)C1OC(=O)C(C)=CC=CC=CC=CC=CCC2CC(O)CC(O)(CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)C=CC1C)O2

InChI Identifier

InChI=1S/C40H64O12/c1-26(2)38-27(3)15-16-29(41)17-30(42)18-31(43)19-32(44)20-33(45)21-34(46)22-35(47)24-40(50)25-36(48)23-37(52-40)14-12-10-8-6-5-7-9-11-13-28(4)39(49)51-38/h5-13,15-16,26-27,29-38,41-48,50H,14,17-25H2,1-4H3

InChI Key

VMVYYIRRFSRPER-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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 durmitorensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Hemiacetal
Lactone
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	1.44	ChemAxon
pKa (Strongest Acidic)	11.89	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	217.6 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	205.14 m³·mol⁻¹	ChemAxon
Polarizability	83.04 Å³	ChemAxon
Number of Rings	2	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85052868

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Stodulkova E, Kuzma M, Hench IB, Cerny J, Kralova J, Novak P, Chudickova M, Savic M, Djokic L, Vasiljevic B, Flieger M: New polyene macrolide family produced by submerged culture of Streptomyces durmitorensis. J Antibiot (Tokyo). 2011 Nov;64(11):717-22. doi: 10.1038/ja.2011.81. Epub 2011 Sep 14. [PubMed:21915134 ]
Kim JD, Park MY, Jeon BJ, Kim BS: Disease control efficacy of 32,33-didehydroroflamycoin produced by Streptomyces rectiviolaceus strain DY46 against gray mold of tomato fruit. Sci Rep. 2019 Sep 19;9(1):13533. doi: 10.1038/s41598-019-49779-6. [PubMed:31537850 ]
Stankovic N, Senerovic L, Bojic-Trbojevic Z, Vuckovic I, Vicovac L, Vasiljevic B, Nikodinovic-Runic J: Didehydroroflamycoin pentaene macrolide family from Streptomyces durmitorensis MS405(T) : production optimization and antimicrobial activity. J Appl Microbiol. 2013 Dec;115(6):1297-306. doi: 10.1111/jam.12326. Epub 2013 Sep 2. [PubMed:23941529 ]
LOTUS database [Link]

Showing NP-Card for 19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one (NP0320123)

MOL for NP0320123 (19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one)

3D MOL for NP0320123 (19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one)

3D SDF for NP0320123 (19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one)

3D-SDF for NP0320123 (19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one)

PDB for NP0320123 (19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one)

3D PDB for NP0320123 (19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one)

SMILES for NP0320123 (19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one)

INCHI for NP0320123 (19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one)

Structure for NP0320123 (19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one)

3D Structure for NP0320123 (19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one)