NP-MRD: Showing NP-Card for Dynemicin L (NP0007226)

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Record Information

Version

2.0

Created at

2020-12-09 04:04:32 UTC

Updated at

2021-07-15 16:57:01 UTC

NP-MRD ID

NP0007226

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dynemicin L

Provided By

NPAtlas

Description

Dynemicin L is found in Micromonospora and Micromonospora chersina. Based on a literature review very few articles have been published on Dynemicin L.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118383D          

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     RDKit          3D

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  Mrv1652306242118383D          

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    2.2132   -0.1958   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012   -0.2962    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041   -0.7126    2.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4000    0.0567    1.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475   -0.4316    3.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1818    0.9356    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909    1.0146   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7186    1.4967   -1.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9722    0.6133   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4615    1.1470   -2.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8989    1.1248    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7400    3.2538    1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431    2.6489    2.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    1.2849    2.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    0.5130    1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8494    1.0976   -3.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9414   -0.3716   -3.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2444   -0.3912   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2394   -2.8839   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0240   -3.5704    1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3544   -3.2139    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950   -2.0622    2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243   -3.2303    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838   -1.3719    2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092   -1.6042    1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172    0.0788   -3.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536    1.1904   -4.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5807   -0.4959    3.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3878    0.3789    2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    1.2415    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6781    1.7875   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    0.9395   -1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5815    2.9483   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351    4.3355    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475    3.2356    3.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623    0.8422    3.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 15 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35  3  1  0  0  0  0
 41 36  1  0  0  0  0
 33 10  1  0  0  0  0
 41 12  1  0  0  0  0
 20 14  1  0  0  0  0
 30 23  1  0  0  0  0
 31 19  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 46  1  6  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  1  0  0  0
 13 52  1  0  0  0  0
 16 53  1  0  0  0  0
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 29 58  1  0  0  0  0
 35 59  1  6  0  0  0
 37 60  1  0  0  0  0
 38 61  1  0  0  0  0
 39 62  1  0  0  0  0
 40 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007226

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(OC([H])([H])[H])[C@@]2([H])C3=C([H])C([H])=C([H])C([H])=C3[C@]3([H])N([H])C4=C(C([H])=C(O[H])C5=C4C(=O)C4=C(O[H])C([H])=C([H])C(O[H])=C4C5=O)[C@@]2(Cl)[C@]3(O[H])[C@@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H22ClNO9/c1-10-17(28(38)39)26(41-2)22-11-5-3-4-6-12(11)27-30(10,40)29(22,31)13-9-16(35)20-21(23(13)32-27)25(37)19-15(34)8-7-14(33)18(19)24(20)36/h3-10,22,27,32-35,40H,1-2H3,(H,38,39)/t10-,22+,27-,29-,30-/m0/s1

> <INCHI_KEY>
LYPIUYSVTOISQX-LZCFVRJRSA-N

> <FORMULA>
C30H22ClNO9

> <MOLECULAR_WEIGHT>
575.95

> <EXACT_MASS>
575.098309

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
55.67473597035644

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,7R,14S)-2-chloro-3,20,23,27-tetrahydroxy-6-methoxy-4-methyl-18,25-dioxo-15-azaheptacyclo[14.12.0.0^{2,7}.0^{3,14}.0^{8,13}.0^{17,26}.0^{19,24}]octacosa-1(28),5,8,10,12,16,19,21,23,26-decaene-5-carboxylic acid

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
5.143915702333333

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.304209511401798

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.83266707958209

> <JCHEM_PKA_STRONGEST_BASIC>
0.8301353458416805

> <JCHEM_POLAR_SURFACE_AREA>
173.62

> <JCHEM_REFRACTIVITY>
148.41779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,7R,14S)-2-chloro-3,20,23,27-tetrahydroxy-6-methoxy-4-methyl-18,25-dioxo-15-azaheptacyclo[14.12.0.0^{2,7}.0^{3,14}.0^{8,13}.0^{17,26}.0^{19,24}]octacosa-1(28),5,8,10,12,16,19,21,23,26-decaene-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 63 69  0  0  0  0  0  0  0  0999 V2000
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   -3.3331   -2.7219    1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445   -1.6797    0.1625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9145   -2.8818    0.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4127   -1.1173    1.1061 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -0.5757   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061   -0.4915   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -0.0096   -2.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    0.3935   -2.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2132   -0.1958   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012   -0.2962    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041   -0.7126    2.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4903    0.1282    0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000    0.0567    1.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475   -0.4316    3.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7125    0.4538    1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1818    0.9356    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909    1.0146   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7186    1.4967   -1.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9722    0.6133   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439    0.7000   -1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615    1.1470   -2.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -0.8778   -1.0704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9027   -1.8951   -2.4710 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171    0.3535   -1.0128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8989    1.1248    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055    2.4855    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400    3.2538    1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431    2.6489    2.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    1.2849    2.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    0.5130    1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0240   -3.5704    1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3544   -3.2139    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950   -2.0622    2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2838   -1.3719    2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092   -1.6042    1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5807   -0.4959    3.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3878    0.3789    2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    1.2415    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6781    1.7875   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    0.9395   -1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5815    2.9483   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8475    3.2356    3.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623    0.8422    3.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 15 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 35  3  1  0
 41 36  1  0
 33 10  1  0
 41 12  1  0
 20 14  1  0
 30 23  1  0
 31 19  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  7 45  1  0
  8 46  1  6
  9 47  1  0
  9 48  1  0
  9 49  1  0
 11 50  1  0
 12 51  1  1
 13 52  1  0
 16 53  1  0
 18 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 29 58  1  0
 35 59  1  6
 37 60  1  0
 38 61  1  0
 39 62  1  0
 40 63  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.747   0.637  -2.951  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.699   0.607  -1.545  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.707  -0.054  -0.833  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.044  -1.024  -0.023  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.386  -1.070   0.524  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.703  -1.997   1.296  0.00  0.00           O+0
HETATM    7  O   UNK     0      -6.327  -0.092   0.198  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.079  -2.069   0.336  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.333  -2.722   1.672  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.645  -1.680   0.163  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.915  -2.882   0.011  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.038  -0.941   1.325  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.413  -1.117   1.106  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.902  -0.576  -0.110  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.006  -0.492  -1.170  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.450  -0.010  -2.359  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.787   0.394  -2.527  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.146   0.857  -3.743  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.650   0.297  -1.458  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.213  -0.196  -0.219  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.101  -0.296   0.922  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.804  -0.713   2.051  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.490   0.128   0.764  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.400   0.057   1.822  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.947  -0.432   3.041  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.713   0.454   1.684  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.182   0.936   0.502  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.291   1.015  -0.564  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.719   1.497  -1.784  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.972   0.613  -0.417  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.044   0.700  -1.543  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.462   1.147  -2.654  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.434  -0.878  -1.070  0.00  0.00           C+0
HETATM   34 Cl   UNK     0      -1.903  -1.895  -2.471  0.00  0.00          Cl+0
HETATM   35  C   UNK     0      -2.317   0.354  -1.013  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.899   1.125   0.199  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.106   2.486   0.252  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.740   3.254   1.342  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.143   2.649   2.429  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.941   1.285   2.366  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.302   0.513   1.284  0.00  0.00           C+0
HETATM   42  H   UNK     0      -3.849   1.098  -3.411  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.652   1.250  -3.224  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.941  -0.372  -3.393  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.244  -0.391  -0.076  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.239  -2.884  -0.437  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.024  -3.570   1.518  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.354  -3.214   1.962  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.695  -2.062   2.454  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.624  -3.230   0.879  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.284  -1.372   2.304  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.009  -1.604   1.752  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.217   0.079  -3.226  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.954   1.190  -4.140  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.581  -0.496   3.826  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.388   0.379   2.542  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.216   1.242   0.416  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.678   1.788  -1.887  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.145   0.940  -1.936  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.582   2.948  -0.622  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.935   4.335   1.317  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.848   3.236   3.298  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.462   0.842   3.253  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5   45                                                       
CONECT    8    4    9   10   46                                             
CONECT    9    8   47   48   49                                             
CONECT   10    8   11   12   33                                             
CONECT   11   10   50                                                       
CONECT   12   10   13   41   51                                             
CONECT   13   12   14   52                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   33                                                  
CONECT   16   15   17   53                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   54                                                       
CONECT   19   17   20   31                                                  
CONECT   20   19   21   14                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   30                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   55                                                       
CONECT   26   24   27   56                                                  
CONECT   27   26   28   57                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   58                                                       
CONECT   30   28   31   23                                                  
CONECT   31   30   32   19                                                  
CONECT   32   31                                                            
CONECT   33   15   34   35   10                                             
CONECT   34   33                                                            
CONECT   35   33   36    3   59                                             
CONECT   36   35   37   41                                                  
CONECT   37   36   38   60                                                  
CONECT   38   37   39   61                                                  
CONECT   39   38   40   62                                                  
CONECT   40   39   41   63                                                  
CONECT   41   40   36   12                                                  
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   16                                                            
CONECT   54   18                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
CONECT   58   29                                                            
CONECT   59   35                                                            
CONECT   60   37                                                            
CONECT   61   38                                                            
CONECT   62   39                                                            
CONECT   63   40                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  138    0
END

RDKit          3D

63 69  0  0  0  0  0  0  0  0999 V2000
   -4.7474    0.6373   -2.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6994    0.6074   -1.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073   -0.0541   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441   -1.0235   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3856   -1.0701    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7032   -1.9966    1.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3273   -0.0922    0.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790   -2.0688    0.3364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3331   -2.7219    1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445   -1.6797    0.1625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9145   -2.8818    0.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382   -0.9406    1.3253 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4127   -1.1173    1.1061 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -0.5757   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061   -0.4915   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -0.0096   -2.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    0.3935   -2.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457    0.8571   -3.7426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504    0.2965   -1.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132   -0.1958   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012   -0.2962    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041   -0.7126    2.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4903    0.1282    0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000    0.0567    1.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475   -0.4316    3.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7125    0.4538    1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1818    0.9356    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909    1.0146   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7186    1.4967   -1.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9722    0.6133   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439    0.7000   -1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615    1.1470   -2.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -0.8778   -1.0704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9027   -1.8951   -2.4710 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171    0.3535   -1.0128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8989    1.1248    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055    2.4855    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400    3.2538    1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431    2.6489    2.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    1.2849    2.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    0.5130    1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8494    1.0976   -3.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6520    1.2498   -3.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414   -0.3716   -3.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2444   -0.3912   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2394   -2.8839   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0240   -3.5704    1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3544   -3.2139    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950   -2.0622    2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243   -3.2303    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838   -1.3719    2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092   -1.6042    1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172    0.0788   -3.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536    1.1904   -4.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5807   -0.4959    3.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3878    0.3789    2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    1.2415    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6781    1.7875   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    0.9395   -1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5815    2.9483   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351    4.3355    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475    3.2356    3.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623    0.8422    3.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 15 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 35  3  1  0
 41 36  1  0
 33 10  1  0
 41 12  1  0
 20 14  1  0
 30 23  1  0
 31 19  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  7 45  1  0
  8 46  1  6
  9 47  1  0
  9 48  1  0
  9 49  1  0
 11 50  1  0
 12 51  1  1
 13 52  1  0
 16 53  1  0
 18 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 29 58  1  0
 35 59  1  6
 37 60  1  0
 38 61  1  0
 39 62  1  0
 40 63  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,3S,4S,7R,14S)-2-Chloro-3,20,23,27-tetrahydroxy-6-methoxy-4-methyl-18,25-dioxo-15-azaheptacyclo[14.12.0.0,.0,.0,.0,.0,]octacosa-1(28),5,8,10,12,16,19,21,23,26-decaene-5-carboxylate	Generator

Chemical Formula

C₃₀H₂₂ClNO₉

Average Mass

575.9500 Da

Monoisotopic Mass

575.09831 Da

IUPAC Name

(2R,3R,4S,7R,14S)-2-chloro-3,20,23,27-tetrahydroxy-6-methoxy-4-methyl-18,25-dioxo-15-azaheptacyclo[14.12.0.0^{2,7}.0^{3,14}.0^{8,13}.0^{17,26}.0^{19,24}]octacosa-1(28),5,8,10,12,16,19,21,23,26-decaene-5-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C([C@H](C)[C@@]2(O)[C@H]3NC4=C5C(=O)C6=C(O)C=CC(O)=C6C(=O)C5=C(O)C=C4[C@]2(Cl)[C@@H]1C1=CC=CC=C31)C(O)=O

InChI Identifier

InChI=1S/C30H22ClNO9/c1-10-17(28(38)39)26(41-2)22-11-5-3-4-6-12(11)27-30(10,40)29(22,31)13-9-16(35)20-21(23(13)32-27)25(37)19-15(34)8-7-14(33)18(19)24(20)36/h3-10,22,27,32-35,40H,1-2H3,(H,38,39)/t10-,22+,27-,29-,30-/m0/s1

InChI Key

LYPIUYSVTOISQX-LZCFVRJRSA-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
Micromonospora	NPAtlas	1778782
Micromonospora chersina	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Micromonospora chersina M956-1 (ATCC 53710)	KNApSAcK Database	22123792

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.92	ALOGPS
logP	5.14	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.83	ChemAxon
pKa (Strongest Basic)	0.83	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.62 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	148.42 m³·mol⁻¹	ChemAxon
Polarizability	55.67 Å³	ChemAxon
Number of Rings	7	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

NPAtlas ID

NPA020642

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017200

Chemspider ID

78442911

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57377358

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Dynemicin L (NP0007226)

MOL for NP0007226 (Dynemicin L)

3D MOL for NP0007226 (Dynemicin L)

3D SDF for NP0007226 (Dynemicin L)

3D-SDF for NP0007226 (Dynemicin L)

PDB for NP0007226 (Dynemicin L)

3D PDB for NP0007226 (Dynemicin L)

SMILES for NP0007226 (Dynemicin L)

INCHI for NP0007226 (Dynemicin L)

Structure for NP0007226 (Dynemicin L)

3D Structure for NP0007226 (Dynemicin L)