NP-MRD: Showing NP-Card for (1r,3s,9r,10s,13r,15e,17e,19e,21e,23r,26r,27s)-23-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid (NP0221146)

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Record Information

Version

2.0

Created at

2022-09-05 22:38:46 UTC

Updated at

2022-09-05 22:38:46 UTC

NP-MRD ID

NP0221146

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,9r,10s,13r,15e,17e,19e,21e,23r,26r,27s)-23-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid

Description

(1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,26R,27S)-23-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]Nonacosa-15,17,19,21-tetraene-26-carboxylic 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. (1r,3s,9r,10s,13r,15e,17e,19e,21e,23r,26r,27s)-23-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid is found in Streptomyces diastaticus, Streptomyces mauvecolor and Streptomyces rimosus. Based on a literature review very few articles have been published on (1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,26R,27S)-23-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]Nonacosa-15,17,19,21-tetraene-26-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062200382D          

 54 56  0  0  1  0            999 V2000
    8.9688    1.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4771    1.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6576    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658    2.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8380    1.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0184    1.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8711    0.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432   -0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237   -0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -0.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763   -1.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846   -0.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650   -0.5266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9372   -1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.9461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2485   -1.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402   -2.5139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5598   -2.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124   -3.2710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9041   -3.9334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929   -3.3656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2650   -4.1227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011   -2.7032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2816   -2.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733    0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011    0.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207    0.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485    1.7446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5763    2.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681    1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959    2.5963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9041    3.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2154    2.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432    3.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3628    3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906    4.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989    4.9622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5102    4.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0019    3.7319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6741    2.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8215    3.8266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1493    4.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6576    5.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3132    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1328    3.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9854    2.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568    2.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372    2.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4455    2.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094    1.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2102    1.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5380    0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019    2.1232    0.0000 O   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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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  1  6  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  6  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
  4 47  1  0  0  0  0
 29 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 27 51  1  0  0  0  0
 51 52  1  6  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END

     RDKit          3D

115117  0  0  0  0  0  0  0  0999 V2000
   -7.1321    5.4808   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7770    4.0546   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0764    0.9162   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822    0.9260   -1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033    1.3566   -0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823    1.0912    0.4437 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3271    1.3705    0.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.3807    0.9823 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.0953   -4.5382   -2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3934   -4.4673    1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991   -2.7921    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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 29 30  1  6
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 47  4  1  0
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 48110  1  0
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 50113  1  0
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 39100  1  0
 39101  1  0
 40102  1  6
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 44107  1  0
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 44109  1  0
 16 74  1  1
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 20 79  1  6
 21 80  1  0
 22 81  1  1
 23 82  1  0
 23 83  1  0
 24 84  1  1
 25 85  1  0
M  END


  Mrv1652309062200382D          

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    1.1011   -2.7032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7733    0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011    0.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207    0.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485    1.7446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5763    2.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681    1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959    2.5963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9041    3.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2154    2.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432    3.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3628    3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906    4.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0019    3.7319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6741    2.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8215    3.8266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1493    4.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6576    5.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3132    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1328    3.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9854    2.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568    2.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372    2.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4455    2.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094    1.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2102    1.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5380    0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019    2.1232    0.0000 O   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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  1  6  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  6  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
  4 47  1  0  0  0  0
 29 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 27 51  1  0  0  0  0
 51 52  1  6  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0221146

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC[C@@H]1C\C=C\C=C\C=C\C=C\[C@@H](CC2O[C@@](O)(C[C@H](O)[C@H]2C(O)=O)C[C@@H](O)CCCC(=O)C[C@@H](O)[C@H](CC)C(=O)O1)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H61NO14/c1-4-14-26-17-11-9-7-6-8-10-12-18-27(53-38-35(46)33(40)34(45)23(3)51-38)20-31-32(36(47)48)30(44)22-39(50,54-31)21-25(42)16-13-15-24(41)19-29(43)28(5-2)37(49)52-26/h6-12,18,23,25-35,38,42-46,50H,4-5,13-17,19-22,40H2,1-3H3,(H,47,48)/b7-6+,10-8+,11-9+,18-12+/t23-,25+,26-,27+,28+,29-,30+,31?,32-,33+,34-,35+,38+,39-/m1/s1

> <INCHI_KEY>
AWGBZRVEGDNLDZ-TXKXGYBFSA-N

> <FORMULA>
C39H61NO14

> <MOLECULAR_WEIGHT>
767.91

> <EXACT_MASS>
767.409205648

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
80.76903914833792

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,26R,27S)-23-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid

> <JCHEM_LOGP>
-0.1198575031629932

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.829816944772928

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6678240363022883

> <JCHEM_PKA_STRONGEST_BASIC>
9.11310637288849

> <JCHEM_POLAR_SURFACE_AREA>
255.75999999999993

> <JCHEM_REFRACTIVITY>
198.97140000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,26R,27S)-23-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      16.742   2.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.824   3.257   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.294   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.376   4.317   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.764   2.903   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.234   2.727   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.622   1.313   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.093   1.137   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.481  -0.276   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.951  -0.453   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.339  -1.866   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.809  -2.043   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.891  -0.806   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.361  -0.983   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.749  -2.396   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.667  -3.633   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.197  -3.456   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.115  -4.693   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.645  -4.516   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.503  -6.106   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.421  -7.342   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.973  -6.282   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.361  -7.696   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.055  -5.046   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.526  -5.223   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.443   0.254   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.055   1.667   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.585   1.843   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.197   3.257   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.809   4.670   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.727   3.433   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.339   4.847   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.421   6.083   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.869   5.023   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.481   6.436   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.011   6.613   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.622   8.026   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.705   9.263   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.152   8.203   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.070   6.966   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.458   5.553   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      14.600   7.143   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.212   8.556   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.294   9.793   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.518   5.906   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      17.048   6.083   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      14.906   4.493   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.279   4.493   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.749   4.317   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.832   5.553   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       1.138   2.903   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.392   2.727   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.004   1.313   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -1.310   3.963   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   47                                                  
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                                                       
CONECT   14   13   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   16   25                                                  
CONECT   25   24                                                            
CONECT   26   14   27                                                       
CONECT   27   26   28   51                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31   48                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45    4                                                       
CONECT   48   29   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   27   52                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

View in JSmol

Synonyms

Value	Source
(1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,26R,27S)-23-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylate	Generator

Chemical Formula

C₃₉H₆₁NO₁₄

Average Mass

767.9100 Da

Monoisotopic Mass

767.40921 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC[C@@H]1C\C=C\C=C\C=C\C=C\[C@@H](CC2O[C@@](O)(C[C@H](O)[C@H]2C(O)=O)C[C@@H](O)CCCC(=O)C[C@@H](O)[C@H](CC)C(=O)O1)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N)[C@@H]1O

InChI Identifier

InChI=1S/C39H61NO14/c1-4-14-26-17-11-9-7-6-8-10-12-18-27(53-38-35(46)33(40)34(45)23(3)51-38)20-31-32(36(47)48)30(44)22-39(50,54-31)21-25(42)16-13-15-24(41)19-29(43)28(5-2)37(49)52-26/h6-12,18,23,25-35,38,42-46,50H,4-5,13-17,19-22,40H2,1-3H3,(H,47,48)/b7-6+,10-8+,11-9+,18-12+/t23-,25+,26-,27+,28+,29-,30+,31?,32-,33+,34-,35+,38+,39-/m1/s1

InChI Key

AWGBZRVEGDNLDZ-TXKXGYBFSA-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 diastaticus	LOTUS Database	35616633
Streptomyces mauvecolor	LOTUS Database	35616633
Streptomyces rimosus	LOTUS Database	35616633

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
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Oxane
Monosaccharide
Hydroxy acid
Dicarboxylic acid or derivatives
Amino acid
Cyclic ketone
Secondary alcohol
Lactone
Ketone
Hemiacetal
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Primary aliphatic amine
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	-0.12	ChemAxon
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	9.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	255.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	198.97 m³·mol⁻¹	ChemAxon
Polarizability	80.77 Å³	ChemAxon
Number of Rings	3	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

140835492

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3s,9r,10s,13r,15e,17e,19e,21e,23r,26r,27s)-23-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid (NP0221146)

MOL for NP0221146 ((1r,3s,9r,10s,13r,15e,17e,19e,21e,23r,26r,27s)-23-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid)

3D MOL for NP0221146 ((1r,3s,9r,10s,13r,15e,17e,19e,21e,23r,26r,27s)-23-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid)

3D SDF for NP0221146 ((1r,3s,9r,10s,13r,15e,17e,19e,21e,23r,26r,27s)-23-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid)

3D-SDF for NP0221146 ((1r,3s,9r,10s,13r,15e,17e,19e,21e,23r,26r,27s)-23-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid)

PDB for NP0221146 ((1r,3s,9r,10s,13r,15e,17e,19e,21e,23r,26r,27s)-23-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid)

3D PDB for NP0221146 ((1r,3s,9r,10s,13r,15e,17e,19e,21e,23r,26r,27s)-23-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid)

SMILES for NP0221146 ((1r,3s,9r,10s,13r,15e,17e,19e,21e,23r,26r,27s)-23-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid)

INCHI for NP0221146 ((1r,3s,9r,10s,13r,15e,17e,19e,21e,23r,26r,27s)-23-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid)

Structure for NP0221146 ((1r,3s,9r,10s,13r,15e,17e,19e,21e,23r,26r,27s)-23-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid)

3D Structure for NP0221146 ((1r,3s,9r,10s,13r,15e,17e,19e,21e,23r,26r,27s)-23-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid)