NP-MRD: Showing NP-Card for Mycinamicin XI (NP0061657)

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Record Information

Version

2.0

Created at

2022-04-28 06:24:22 UTC

Updated at

2022-04-28 06:24:22 UTC

NP-MRD ID

NP0061657

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mycinamicin XI

Description

(2S)-3-{[(1R,2R,3R,6E,8R,9S,10R,12S,15S,16R)-9-{[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2-hydroxy-2-({[(2R,3R,4S,5R,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]Heptadec-6-en-15-yl]sulfanyl}-2-[(1-hydroxyethylidene)amino]propanoic acid belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Mycinamicin XI is found in Micromonospora griseorubida. Based on a literature review very few articles have been published on (2S)-3-{[(1R,2R,3R,6E,8R,9S,10R,12S,15S,16R)-9-{[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2-hydroxy-2-({[(2R,3R,4S,5R,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]Heptadec-6-en-15-yl]sulfanyl}-2-[(1-hydroxyethylidene)amino]propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208242D          

 61 64  0  0  1  0            999 V2000
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1996   -0.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939   -0.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943    0.5241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7877    1.0972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5882    1.8977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2049    2.1251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7983    1.5520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5988    0.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914    1.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4045    2.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816    2.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747    2.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808    0.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996   -0.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934   -3.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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  1  1  6  0  0  0
  2 19  1  0  0  0  0
 18 20  1  6  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  1  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 30 31  1  0  0  0  0
 23 32  1  1  0  0  0
 32 33  1  0  0  0  0
 18 34  1  1  0  0  0
 17 35  1  6  0  0  0
 35 36  1  0  0  0  0
 11 37  1  1  0  0  0
 10 38  1  6  0  0  0
 39 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 43 45  1  6  0  0  0
 41 46  1  6  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 40 49  1  6  0  0  0
  9 50  1  1  0  0  0
  7 51  1  6  0  0  0
  3 52  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  6  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 54 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
M  END

     RDKit          3D

131134  0  0  0  0  0  0  0  0999 V2000
    1.4982    0.8671   -4.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -0.4699   -3.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006   -0.3334   -2.0092 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4160   -1.5043   -1.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -2.4611   -0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552   -3.5478   -1.5768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -2.4841    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598   -1.8014    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262   -0.7629   -0.2178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4715   -1.4239   -1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309   -0.1806    0.4725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1566   -1.1668    0.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4193   -0.9260    0.1559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2384   -0.8421    1.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5610   -0.6089    0.9593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3661   -0.5357    2.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1183   -1.7489    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8390   -2.0903   -0.6921 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3838    3.8133    1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8331    5.5772    0.4682 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5868    6.1258    0.0908 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466    6.6441   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182    7.2161   -1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541    6.6275   -2.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075    6.2940    1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689    7.2344    2.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135    5.9192    2.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    1.7513    0.2578 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.5428    1.7933   -2.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423   -0.1009   -1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4795   -3.0442    2.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919   -3.6628    2.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0060   -1.9443   -0.0404 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3279   -1.5698   -0.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6189   -0.3902    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645    1.3246   -4.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914    0.7555   -5.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6583   -1.0589   -3.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247   -1.0764   -3.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558    0.2206   -1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -3.2235    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5139   -3.0965   -3.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2437   -2.1279   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7425   -3.4590    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9039   -1.3100    2.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
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 61131  1  0
M  END


  Mrv1652304282208242D          

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M  END
> <DATABASE_ID>
NP0061657

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H70N2O16S/c1-12-30-42(52,19-55-41-37(54-11)36(53-10)32(48)24(6)57-41)38-35(59-38)29(61-18-26(39(50)51)43-25(7)45)17-28(46)21(3)15-22(4)34(20(2)13-14-31(47)58-30)60-40-33(49)27(44(8)9)16-23(5)56-40/h13-14,20-24,26-27,29-30,32-38,40-41,48-49,52H,12,15-19H2,1-11H3,(H,43,45)(H,50,51)/b14-13+/t20-,21+,22-,23-,24+,26-,27+,29+,30-,32-,33+,34-,35+,36+,37-,38-,40+,41-,42-/m1/s1

> <INCHI_KEY>
UGQQQUPACCVGRT-ODRINIIHSA-N

> <FORMULA>
C42H70N2O16S

> <MOLECULAR_WEIGHT>
891.08

> <EXACT_MASS>
890.444605356

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
92.93403783714837

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-{[(1R,2R,3R,6E,8R,9S,10R,12S,15S,16R)-9-{[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2-hydroxy-2-({[(2R,3R,4S,5R,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulfanyl}-2-acetamidopropanoic acid

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
-0.4164517878311848

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.946238058848909

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.215281433209837

> <JCHEM_PKA_STRONGEST_BASIC>
8.38089840659075

> <JCHEM_POLAR_SURFACE_AREA>
241.60999999999999

> <JCHEM_REFRACTIVITY>
220.85140000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(1R,2R,3R,6E,8R,9S,10R,12S,15S,16R)-9-{[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2-hydroxy-2-({[(2R,3R,4S,5R,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulfanyl}-2-acetamidopropanoic acid

> <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  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.373  -1.586   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.735  -0.516   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.363   0.978   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.470   2.048   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.098   3.542   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.382   3.967   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.490   2.897   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.118   1.403   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.971   3.322   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.755   5.461   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.206   4.612   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.686   4.188   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.951   1.624   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.059   2.693   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.373  -1.586   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      -4.001 -14.630   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.041  -6.293   0.000  0.00  0.00           C+0
HETATM   52  S   UNK     0       4.001  -3.850   0.000  0.00  0.00           S+0
HETATM   53  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0       8.002  -4.620   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
CONECT    1    2   19                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    4   52                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   51                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   50                                                  
CONECT   10    9   11   38                                                  
CONECT   11   10   12   37                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   35                                                  
CONECT   18   17   19   20   34                                             
CONECT   19   18    1    2                                                  
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   32                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26                                                            
CONECT   29   25                                                            
CONECT   30   24   31                                                       
CONECT   31   30                                                            
CONECT   32   23   33                                                       
CONECT   33   32                                                            
CONECT   34   18                                                            
CONECT   35   17   36                                                       
CONECT   36   35                                                            
CONECT   37   11                                                            
CONECT   38   10   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41   49                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   39                                                       
CONECT   45   43                                                            
CONECT   46   41   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   40                                                            
CONECT   50    9                                                            
CONECT   51    7                                                            
CONECT   52    3   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   54   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  128    0
END

View in JSmol

Synonyms

Value	Source
(2S)-3-{[(1R,2R,3R,6E,8R,9S,10R,12S,15S,16R)-9-{[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2-hydroxy-2-({[(2R,3R,4S,5R,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulfanyl}-2-[(1-hydroxyethylidene)amino]propanoate	Generator
(2S)-3-{[(1R,2R,3R,6E,8R,9S,10R,12S,15S,16R)-9-{[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2-hydroxy-2-({[(2R,3R,4S,5R,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulphanyl}-2-[(1-hydroxyethylidene)amino]propanoate	Generator
(2S)-3-{[(1R,2R,3R,6E,8R,9S,10R,12S,15S,16R)-9-{[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2-hydroxy-2-({[(2R,3R,4S,5R,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulphanyl}-2-[(1-hydroxyethylidene)amino]propanoic acid	Generator

Chemical Formula

C₄₂H₇₀N₂O₁₆S

Average Mass

891.0800 Da

Monoisotopic Mass

890.44461 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C42H70N2O16S/c1-12-30-42(52,19-55-41-37(54-11)36(53-10)32(48)24(6)57-41)38-35(59-38)29(61-18-26(39(50)51)43-25(7)45)17-28(46)21(3)15-22(4)34(20(2)13-14-31(47)58-30)60-40-33(49)27(44(8)9)16-23(5)56-40/h13-14,20-24,26-27,29-30,32-38,40-41,48-49,52H,12,15-19H2,1-11H3,(H,43,45)(H,50,51)/b14-13+/t20-,21+,22-,23-,24+,26-,27+,29+,30-,32-,33+,34-,35+,36+,37-,38-,40+,41-,42-/m1/s1

InChI Key

UGQQQUPACCVGRT-ODRINIIHSA-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 griseorubida	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Cysteine or derivatives
O-glycosyl compound
Glycosyl compound
Alpha-amino acid or derivatives
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Amino acid
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Oxacycle
Organoheterocyclic compound
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
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	1.89	ALOGPS
logP	-0.42	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.22	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	241.61 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	220.85 m³·mol⁻¹	ChemAxon
Polarizability	92.93 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

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

163052317

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Mycinamicin XI (NP0061657)

MOL for NP0061657 (Mycinamicin XI)

3D MOL for NP0061657 (Mycinamicin XI)

3D SDF for NP0061657 (Mycinamicin XI)

3D-SDF for NP0061657 (Mycinamicin XI)

PDB for NP0061657 (Mycinamicin XI)

3D PDB for NP0061657 (Mycinamicin XI)

SMILES for NP0061657 (Mycinamicin XI)

INCHI for NP0061657 (Mycinamicin XI)

Structure for NP0061657 (Mycinamicin XI)

3D Structure for NP0061657 (Mycinamicin XI)