NP-MRD: Showing NP-Card for Antibiotic 6108D (NP0061903)

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Record Information

Version

1.0

Created at

2022-04-28 06:35:49 UTC

Updated at

2022-04-28 06:35:49 UTC

NP-MRD ID

NP0061903

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antibiotic 6108D

Description

(1R,2S,3S,7R,8R,9R,10S,12R,14E,16S)-9-{[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-(4-oxopent-2-en-1-yl)-4,17-dioxabicyclo[14.1.0]Heptadec-14-ene-5,13-dione belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Antibiotic 6108D is found in Micromonospora fastidiosa sp. nov. BA06108 (FERM P-9897). Based on a literature review very few articles have been published on (1R,2S,3S,7R,8R,9R,10S,12R,14E,16S)-9-{[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-(4-oxopent-2-en-1-yl)-4,17-dioxabicyclo[14.1.0]Heptadec-14-ene-5,13-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208352D          

 44 46  0  0  1  0            999 V2000
    0.4796   -1.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411   -1.2126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8027   -0.7197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7067    0.0997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3683    0.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259    0.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875    0.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796   -0.8799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0756   -1.6993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8333   -2.0258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9293   -2.8452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2677   -3.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -3.0115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8485   -3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445   -4.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909   -3.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948   -2.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372   -2.0320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9107   -2.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140   -2.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869   -3.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7830   -3.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406   -4.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8559   -3.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7598   -2.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4949   -1.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9141   -1.3666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6717   -1.6931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7678   -2.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3485   -2.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2022   -3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3333   -1.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2373   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0910   -1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8181   -0.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507   -1.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6412   -0.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491    0.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604   -1.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  1  0  0  0
 14 21  1  6  0  0  0
 12 22  1  1  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
 25 27  1  0  0  0  0
 11 28  1  6  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  1  0  0  0
 31 36  1  1  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 30 39  1  1  0  0  0
 10 40  1  6  0  0  0
  9 41  1  1  0  0  0
  4 42  1  6  0  0  0
 42 43  1  0  0  0  0
  3 44  1  6  0  0  0
M  END

     RDKit          3D

 99101  0  0  0  0  0  0  0  0999 V2000
    6.1833   -3.7078   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7928   -3.3227    1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976   -2.3599    1.2188 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5427   -2.9533    0.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0883   -3.2643   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761   -4.3842   -1.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698   -2.2165   -1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517   -2.0330   -0.8409 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9927   -1.5665    0.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640   -1.0127   -1.7560 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.4044    1.8478   -2.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920    3.2003   -2.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 94  1  0
 42 95  1  1
 43 96  1  6
 44 97  1  0
 44 98  1  0
 44 99  1  0
M  END


  Mrv1652304282208352D          

 44 46  0  0  1  0            999 V2000
    0.4796   -1.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411   -1.2126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8027   -0.7197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7067    0.0997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3683    0.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259    0.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875    0.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796   -0.8799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0756   -1.6993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8333   -2.0258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9293   -2.8452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2677   -3.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -3.0115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8485   -3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445   -4.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909   -3.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948   -2.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372   -2.0320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9107   -2.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140   -2.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869   -3.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7830   -3.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406   -4.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8559   -3.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7598   -2.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9598   -4.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949   -1.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2525   -1.8595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9141   -1.3666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6717   -1.6931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7678   -2.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1062   -3.0054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3485   -2.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2022   -3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3333   -1.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2373   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0910   -1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8181   -0.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507   -1.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6412   -0.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491    0.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604   -1.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  1  0  0  0
 14 21  1  6  0  0  0
 12 22  1  1  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
 25 27  1  0  0  0  0
 11 28  1  6  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  1  0  0  0
 31 36  1  1  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 30 39  1  1  0  0  0
 10 40  1  6  0  0  0
  9 41  1  1  0  0  0
  4 42  1  6  0  0  0
 42 43  1  0  0  0  0
  3 44  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0061903

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H]1OC(=O)C[C@@H](O)[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/C(C)=O)C[C@@H](C)C(=O)\C=C\[C@]2(C)O[C@@H]2[C@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C34H55NO9/c1-10-28-23(6)32-34(7,44-32)15-14-26(37)19(2)16-24(13-11-12-20(3)36)31(22(5)27(38)18-29(39)42-28)43-33-30(40)25(35(8)9)17-21(4)41-33/h11-12,14-15,19,21-25,27-28,30-33,38,40H,10,13,16-18H2,1-9H3/b12-11-,15-14+/t19-,21-,22-,23+,24+,25+,27-,28+,30+,31+,32-,33+,34+/m1/s1

> <INCHI_KEY>
FXKCKGOZHSTTGM-LFUYMQTJSA-N

> <FORMULA>
C34H55NO9

> <MOLECULAR_WEIGHT>
621.812

> <EXACT_MASS>
621.387682355

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
68.28893280060464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,7R,8R,9R,10S,12R,14E,16S)-9-{[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(2Z)-4-oxopent-2-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
4.053592767333335

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.618546219413847

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.824938527696236

> <JCHEM_PKA_STRONGEST_BASIC>
8.380998108022727

> <JCHEM_POLAR_SURFACE_AREA>
135.13

> <JCHEM_REFRACTIVITY>
168.19050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,7R,8R,9R,10S,12R,14E,16S)-9-{[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(2Z)-4-oxopent-2-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

> <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       0.895  -3.184   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.130  -2.263   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.365  -1.343   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.186   0.186   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.421   1.106   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.835   0.497   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.070   1.417   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.014  -1.033   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.429  -1.642   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.608  -3.172   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.022  -3.782   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.201  -5.311   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.966  -6.231   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.552  -5.622   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.317  -6.542   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.496  -8.071   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.903  -5.932   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.724  -4.403   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.309  -3.793   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.700  -5.207   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.373  -4.092   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.616  -5.921   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.795  -7.450   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.209  -8.060   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.798  -7.045   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.618  -5.516   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.858  -7.749   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.257  -2.861   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.671  -3.471   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.906  -2.551   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.321  -3.161   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.500  -4.690   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.265  -5.610   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.851  -5.001   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.444  -7.140   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      15.556  -2.240   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      15.376  -0.711   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.970  -2.850   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.727  -1.021   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.068  -3.190   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.664  -0.722   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.772   0.796   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.592   2.325   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.779  -1.953   0.000  0.00  0.00           C+0
CONECT    1    2   19                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    4   44                                                  
CONECT    4    3    5   42                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   41                                                  
CONECT   10    9   11   40                                                  
CONECT   11   10   12   28                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    1    2   20                                             
CONECT   20   19                                                            
CONECT   21   14                                                            
CONECT   22   12   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   11   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   39                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   29                                                       
CONECT   35   33                                                            
CONECT   36   31   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   30                                                            
CONECT   40   10                                                            
CONECT   41    9                                                            
CONECT   42    4   43                                                       
CONECT   43   42                                                            
CONECT   44    3                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₅NO₉

Average Mass

621.8120 Da

Monoisotopic Mass

621.38768 Da

IUPAC Name

(1R,2S,3S,7R,8R,9R,10S,12R,14E,16S)-9-{[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(2Z)-4-oxopent-2-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H]1OC(=O)C[C@@H](O)[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/C(C)=O)C[C@@H](C)C(=O)\C=C\[C@]2(C)O[C@@H]2[C@H]1C

InChI Identifier

InChI=1S/C34H55NO9/c1-10-28-23(6)32-34(7,44-32)15-14-26(37)19(2)16-24(13-11-12-20(3)36)31(22(5)27(38)18-29(39)42-28)43-33-30(40)25(35(8)9)17-21(4)41-33/h11-12,14-15,19,21-25,27-28,30-33,38,40H,10,13,16-18H2,1-9H3/b12-11-,15-14+/t19-,21-,22-,23+,24+,25+,27-,28+,30+,31+,32-,33+,34+/m1/s1

InChI Key

FXKCKGOZHSTTGM-LFUYMQTJSA-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 fastidiosa sp. nov. BA06108 (FERM P-9897)	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
Macrolide
Oxane
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
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	2.95	ALOGPS
logP	4.05	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.82	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	135.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	168.19 m³·mol⁻¹	ChemAxon
Polarizability	68.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

163057014

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Antibiotic 6108D (NP0061903)

MOL for NP0061903 (Antibiotic 6108D)

3D MOL for NP0061903 (Antibiotic 6108D)

3D SDF for NP0061903 (Antibiotic 6108D)

3D-SDF for NP0061903 (Antibiotic 6108D)

PDB for NP0061903 (Antibiotic 6108D)

3D PDB for NP0061903 (Antibiotic 6108D)

SMILES for NP0061903 (Antibiotic 6108D)

INCHI for NP0061903 (Antibiotic 6108D)

Structure for NP0061903 (Antibiotic 6108D)

3D Structure for NP0061903 (Antibiotic 6108D)