NP-MRD: Showing NP-Card for N-Demethylerythromycin A (NP0139545)

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Record Information

Version

1.0

Created at

2022-06-29 19:59:21 UTC

Updated at

2022-06-29 19:59:21 UTC

NP-MRD ID

NP0139545

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-Demethylerythromycin A

Description

N-Demethylerythromycin A belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. It was first documented in 2004 (PMID: 15595540). Based on a literature review very few articles have been published on N-Demethylerythromycin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221592D          

 50 52  0  0  1  0            999 V2000
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995   -1.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741   -1.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -1.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -4.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227   -6.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223   -7.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0108   -5.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3981   -6.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  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  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  3 18  1  0  0  0  0
 15 19  1  6  0  0  0
 14 20  1  6  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  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
 21 26  1  0  0  0  0
 25 27  1  1  0  0  0
 24 28  1  6  0  0  0
 23 29  1  1  0  0  0
 23 30  1  6  0  0  0
 30 31  1  0  0  0  0
 13 32  1  1  0  0  0
 12 33  1  6  0  0  0
 34 33  1  1  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  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  1  0  0  0
 36 41  1  1  0  0  0
 41 42  1  0  0  0  0
 35 43  1  6  0  0  0
 11 44  1  6  0  0  0
 11 45  1  1  0  0  0
  9 46  1  6  0  0  0
  6 47  1  1  0  0  0
  5 48  1  6  0  0  0
  4 49  1  6  0  0  0
  4 50  1  1  0  0  0
M  END

     RDKit          3D

115117  0  0  0  0  0  0  0  0999 V2000
    6.1678    1.2981    1.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9679    2.0145    1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2921    1.3599    0.0059 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2000    2.1836   -0.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805    2.1027   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797    2.6229    0.9296 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976    1.3825   -1.0197 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6402    2.3443   -2.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    0.8499   -0.3520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3055    1.6922   -0.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    2.3911    0.3433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7310    3.8700    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0455    4.5464    0.6291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8631    6.0289    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9741    4.1896   -0.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2463    4.6528   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789    3.9017    1.9697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4766    4.5187    2.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935    2.4319    1.7323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9856    1.6208    2.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    2.0846    0.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -0.5662   -0.8998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9112   -0.5326   -1.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312   -1.6378    0.1283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4100   -2.5577    0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609   -2.7776    1.0578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1810   -4.0763    1.5845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801   -5.0354    0.7176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9412   -5.1165   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717   -4.8848    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833   -3.6085    1.1534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9552   -3.2602    0.9328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2919   -3.0258   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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 39100  1  0
 39101  1  0
 40102  1  1
 41103  1  0
 41104  1  0
 41105  1  0
 44106  1  6
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 45108  1  0
 45109  1  0
 46110  1  6
 47111  1  0
 49112  1  0
 49113  1  0
 49114  1  0
 50115  1  0
M  END


  Mrv1652306292221592D          

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    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995   -1.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741   -1.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -1.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -4.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227   -6.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223   -7.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0108   -5.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3981   -6.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  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  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  3 18  1  0  0  0  0
 15 19  1  6  0  0  0
 14 20  1  6  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  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
 21 26  1  0  0  0  0
 25 27  1  1  0  0  0
 24 28  1  6  0  0  0
 23 29  1  1  0  0  0
 23 30  1  6  0  0  0
 30 31  1  0  0  0  0
 13 32  1  1  0  0  0
 12 33  1  6  0  0  0
 34 33  1  1  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  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  1  0  0  0
 36 41  1  1  0  0  0
 41 42  1  0  0  0  0
 35 43  1  6  0  0  0
 11 44  1  6  0  0  0
 11 45  1  1  0  0  0
  9 46  1  6  0  0  0
  6 47  1  1  0  0  0
  5 48  1  6  0  0  0
  4 49  1  6  0  0  0
  4 50  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0139545

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C36H65NO13/c1-13-24-36(10,44)29(40)19(4)26(38)17(2)15-34(8,43)31(50-33-27(39)23(37-11)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-35(9,45-12)30(41)22(7)47-25/h17-25,27-31,33,37,39-41,43-44H,13-16H2,1-12H3/t17-,18-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1

> <INCHI_KEY>
TXOOBKBDBNRQCF-QNPWSHAKSA-N

> <FORMULA>
C36H65NO13

> <MOLECULAR_WEIGHT>
719.91

> <EXACT_MASS>
719.445591157

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
76.80832239676155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-6-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.213340910000001

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.911964805517297

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.443416893841274

> <JCHEM_PKA_STRONGEST_BASIC>
9.541330518457704

> <JCHEM_POLAR_SURFACE_AREA>
202.7

> <JCHEM_REFRACTIVITY>
180.7424

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-6-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004 -10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.279  -3.260   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.725  -3.260   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.264  -3.207   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.430  -7.994   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       2.667 -12.320   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.189 -12.744   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.562 -13.390   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      17.338 -14.630   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      16.820 -11.014   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      17.543 -12.266   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5   49   50                                             
CONECT    5    4    6   48                                                  
CONECT    6    5    7   47                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   46                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   44   45                                             
CONECT   12   11   13   33                                                  
CONECT   13   12   14   32                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    3                                                       
CONECT   19   15                                                            
CONECT   20   14   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   29   30                                             
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   23                                                            
CONECT   30   23   31                                                       
CONECT   31   30                                                            
CONECT   32   13                                                            
CONECT   33   12   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   43                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38                                                            
CONECT   41   36   42                                                       
CONECT   42   41                                                            
CONECT   43   35                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46    9                                                            
CONECT   47    6                                                            
CONECT   48    5                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₅NO₁₃

Average Mass

719.9100 Da

Monoisotopic Mass

719.44559 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O

InChI Identifier

InChI=1S/C36H65NO13/c1-13-24-36(10,44)29(40)19(4)26(38)17(2)15-34(8,43)31(50-33-27(39)23(37-11)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-35(9,45-12)30(41)22(7)47-25/h17-25,27-31,33,37,39-41,43-44H,13-16H2,1-12H3/t17-,18-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1

InChI Key

TXOOBKBDBNRQCF-QNPWSHAKSA-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

Not Available

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
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Tertiary alcohol
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Ketone
Cyclic ketone
Lactone
Secondary alcohol
Acetal
Carboxylic acid derivative
Dialkyl ether
Secondary aliphatic amine
Ether
Oxacycle
Organoheterocyclic compound
Secondary amine
Polyol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Aldehyde
Amine
Organopnictogen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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

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

8185671

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10010092

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kumar Chitneni S, Govaerts C, Adams E, Van Schepdael A, Hoogmartens J: Identification of impurities in erythromycin by liquid chromatography-mass spectrometric detection. J Chromatogr A. 2004 Nov 12;1056(1-2):111-20. doi: 10.1016/j.chroma.2004.07.091. [PubMed:15595540 ]

Showing NP-Card for N-Demethylerythromycin A (NP0139545)

MOL for NP0139545 (N-Demethylerythromycin A)

3D MOL for NP0139545 (N-Demethylerythromycin A)

3D SDF for NP0139545 (N-Demethylerythromycin A)

3D-SDF for NP0139545 (N-Demethylerythromycin A)

PDB for NP0139545 (N-Demethylerythromycin A)

3D PDB for NP0139545 (N-Demethylerythromycin A)

SMILES for NP0139545 (N-Demethylerythromycin A)

INCHI for NP0139545 (N-Demethylerythromycin A)

Structure for NP0139545 (N-Demethylerythromycin A)

3D Structure for NP0139545 (N-Demethylerythromycin A)