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Showing metabocard for AmBiosone (HMDB0242651)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-06 22:23:32 UTC
Update Date2021-09-26 22:50:18 UTC
HMDB IDHMDB0242651
Secondary Accession NumbersNone
Metabolite Identification
Common NameAmBiosone
DescriptionAmBiosone belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Based on a literature review very few articles have been published on AmBiosone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ambiosone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically AmBiosone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0242651 (AmBiosone)

  Mrv1652309072100332D          

 65 67  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0242651 (AmBiosone)

HMDB0242651
     RDKit          3D
AmBiosone
138140  0  0  0  0  0  0  0  0999 V2000
    5.7208    4.1565   -1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159    2.9166   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074    2.2173   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7611    2.2985    0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164    3.5380    1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891    4.6637    1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687    4.7353   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978    3.7127   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978    2.7192    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609    2.9895    1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547    4.0338    1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
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 65138  1  0
M  END
Download

3D SDF for HMDB0242651 (AmBiosone)

  Mrv1652309072100332D          

 65 67  0  0  0  0            999 V2000
   23.7369   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9783   -1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0226    0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2640    1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6039    0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4167   -2.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1606   -2.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9143   -0.1765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5350    3.2875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2148    2.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 57 65  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242651

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2CC3OC(O)(CC(O)C3C(O)=O)CC(O)CC(O)CCC(O)C(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)C=CC=CC=CC=CC=CC=CC=C2)C(O)C(N)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)21-31(49)19-20-35(52)36(53)22-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)

> <INCHI_KEY>
QPVXKIMLGZQSRP-UHFFFAOYSA-N

> <FORMULA>
C47H73NO17

> <MOLECULAR_WEIGHT>
924.091

> <EXACT_MASS>
923.487849895

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
97.80343767497766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
33-[(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-1,3,5,8,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-2.300161691789225

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.826571060970467

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5797392819302445

> <JCHEM_PKA_STRONGEST_BASIC>
9.113099819743177

> <JCHEM_POLAR_SURFACE_AREA>
319.60999999999996

> <JCHEM_REFRACTIVITY>
244.67050000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
33-[(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-1,3,5,8,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0242651 (AmBiosone)

HMDB0242651
     RDKit          3D
AmBiosone
138140  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

PDB for HMDB0242651 (AmBiosone)

HEADER    PROTEIN                                 07-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-21         0                                  
HETATM    1  C   UNK     0      44.309  -2.655   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      42.893  -2.050   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      42.709  -0.521   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      41.293   0.085   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      41.109   1.614   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.693   2.219   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      38.461   1.295   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      37.045   1.900   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      35.812   0.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.396   1.582   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.164   0.658   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.748   1.263   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.516   0.339   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.100   0.945   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.868   0.021   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.451   0.626   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.219  -0.298   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.803   0.308   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.571  -0.616   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.155  -0.011   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.923  -0.935   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.107  -2.464   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.523  -3.069   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      22.755  -2.145   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      21.707  -4.598   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.123  -5.203   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.355  -4.279   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.771  -4.885   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.003  -3.961   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.419  -4.566   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.651  -3.642   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.068  -4.248   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.300  -3.324   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      33.716  -3.929   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      34.948  -3.005   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      36.364  -3.610   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      36.548  -5.139   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      37.596  -2.687   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      39.012  -3.292   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      40.245  -2.368   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      41.661  -2.973   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      41.845  -4.502   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      40.061  -0.839   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      39.196  -4.821   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      33.900  -5.458   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      31.251  -5.777   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      29.468  -2.113   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      25.955  -6.414   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      23.307  -6.732   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      20.291  -3.993   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      18.507  -0.330   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      20.971   1.518   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      19.555   2.123   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      22.203   2.442   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      25.035   1.231   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      26.268   2.155   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      26.084   3.684   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      27.316   4.608   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      28.732   4.003   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      28.916   2.474   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      27.684   1.550   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      30.332   1.868   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      29.964   4.926   0.000  0.00  0.00           O+0
HETATM   64  N   UNK     0      27.132   6.137   0.000  0.00  0.00           N+0
HETATM   65  O   UNK     0      24.668   4.289   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
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                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   55                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   52                                                  
CONECT   21   20   22   51                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25   50                                             
CONECT   24   23   19                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27   49                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   48                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   47                                                  
CONECT   32   31   33   46                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   45                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40    2   42                                                  
CONECT   42   41                                                            
CONECT   43   40                                                            
CONECT   44   39                                                            
CONECT   45   34                                                            
CONECT   46   32                                                            
CONECT   47   31                                                            
CONECT   48   28                                                            
CONECT   49   26                                                            
CONECT   50   23                                                            
CONECT   51   21                                                            
CONECT   52   20   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   17   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58   65                                                  
CONECT   58   57   59   64                                                  
CONECT   59   58   60   63                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60   56                                                       
CONECT   62   60                                                            
CONECT   63   59                                                            
CONECT   64   58                                                            
CONECT   65   57                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  134    0
END
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3D PDB for HMDB0242651 (AmBiosone)

COMPND    HMDB0242651
HETATM    1  C1  UNL     1       5.721   4.157  -1.006  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.916   2.917  -0.132  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.607   2.217  -0.082  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.761   2.298   0.940  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.416   3.538   1.623  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.089   4.664   1.021  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.269   4.735  -0.170  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.598   3.713  -0.664  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.898   2.719   0.111  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.061   2.990   1.116  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.955   4.034   1.058  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.761   4.236   0.047  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.907   3.370  -1.105  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.672   2.068  -1.110  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.108   1.153  -0.046  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.315   1.141   0.478  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.586   1.195  -0.242  1.00  0.00           C  
HETATM   18  O1  UNL     1      -5.147   2.478  -0.232  1.00  0.00           O  
HETATM   19  C18 UNL     1      -6.363   2.523   0.406  1.00  0.00           C  
HETATM   20  O2  UNL     1      -7.320   2.912  -0.551  1.00  0.00           O  
HETATM   21  C19 UNL     1      -8.551   2.560  -0.003  1.00  0.00           C  
HETATM   22  C20 UNL     1      -9.602   2.721  -1.072  1.00  0.00           C  
HETATM   23  C21 UNL     1      -8.890   3.425   1.190  1.00  0.00           C  
HETATM   24  O3  UNL     1      -9.374   4.673   0.770  1.00  0.00           O  
HETATM   25  C22 UNL     1      -7.760   3.556   2.159  1.00  0.00           C  
HETATM   26  N1  UNL     1      -7.864   2.572   3.242  1.00  0.00           N  
HETATM   27  C23 UNL     1      -6.402   3.500   1.541  1.00  0.00           C  
HETATM   28  O4  UNL     1      -5.522   3.010   2.530  1.00  0.00           O  
HETATM   29  C24 UNL     1      -4.540   0.630  -1.644  1.00  0.00           C  
HETATM   30  C25 UNL     1      -4.360  -0.875  -1.562  1.00  0.00           C  
HETATM   31  O5  UNL     1      -3.884  -1.186  -0.289  1.00  0.00           O  
HETATM   32  C26 UNL     1      -3.404  -2.515  -0.273  1.00  0.00           C  
HETATM   33  O6  UNL     1      -2.562  -2.633  -1.365  1.00  0.00           O  
HETATM   34  C27 UNL     1      -2.714  -2.720   1.033  1.00  0.00           C  
HETATM   35  C28 UNL     1      -1.914  -3.981   1.129  1.00  0.00           C  
HETATM   36  O7  UNL     1      -2.678  -5.100   1.372  1.00  0.00           O  
HETATM   37  C29 UNL     1      -0.977  -4.178  -0.056  1.00  0.00           C  
HETATM   38  C30 UNL     1       0.155  -5.114   0.306  1.00  0.00           C  
HETATM   39  O8  UNL     1      -0.201  -5.963   1.361  1.00  0.00           O  
HETATM   40  C31 UNL     1       1.401  -4.374   0.731  1.00  0.00           C  
HETATM   41  C32 UNL     1       2.324  -4.099  -0.453  1.00  0.00           C  
HETATM   42  C33 UNL     1       3.373  -5.170  -0.586  1.00  0.00           C  
HETATM   43  O9  UNL     1       2.890  -6.322   0.017  1.00  0.00           O  
HETATM   44  C34 UNL     1       4.662  -4.794   0.147  1.00  0.00           C  
HETATM   45  O10 UNL     1       4.267  -4.347   1.417  1.00  0.00           O  
HETATM   46  C35 UNL     1       5.416  -3.722  -0.613  1.00  0.00           C  
HETATM   47  C36 UNL     1       6.106  -2.818   0.379  1.00  0.00           C  
HETATM   48  O11 UNL     1       6.422  -3.588   1.500  1.00  0.00           O  
HETATM   49  C37 UNL     1       7.331  -2.173  -0.227  1.00  0.00           C  
HETATM   50  C38 UNL     1       8.262  -1.678   0.819  1.00  0.00           C  
HETATM   51  O12 UNL     1       8.827  -2.549   1.531  1.00  0.00           O  
HETATM   52  O13 UNL     1       8.452  -0.311   0.948  1.00  0.00           O  
HETATM   53  C39 UNL     1       8.776   0.532  -0.161  1.00  0.00           C  
HETATM   54  C40 UNL     1      10.287   0.548  -0.253  1.00  0.00           C  
HETATM   55  C41 UNL     1       8.212   1.921   0.033  1.00  0.00           C  
HETATM   56  C42 UNL     1       9.245   2.928  -0.455  1.00  0.00           C  
HETATM   57  C43 UNL     1       6.937   2.014  -0.747  1.00  0.00           C  
HETATM   58  O14 UNL     1       7.274   2.389  -2.047  1.00  0.00           O  
HETATM   59  C44 UNL     1      -4.549  -3.484  -0.488  1.00  0.00           C  
HETATM   60  C45 UNL     1      -5.403  -3.084  -1.642  1.00  0.00           C  
HETATM   61  O15 UNL     1      -6.620  -3.783  -1.582  1.00  0.00           O  
HETATM   62  C46 UNL     1      -5.668  -1.604  -1.752  1.00  0.00           C  
HETATM   63  C47 UNL     1      -6.206  -1.317  -3.103  1.00  0.00           C  
HETATM   64  O16 UNL     1      -5.542  -0.609  -3.888  1.00  0.00           O  
HETATM   65  O17 UNL     1      -7.440  -1.831  -3.494  1.00  0.00           O  
HETATM   66  H1  UNL     1       4.806   4.051  -1.636  1.00  0.00           H  
HETATM   67  H2  UNL     1       5.600   5.059  -0.374  1.00  0.00           H  
HETATM   68  H3  UNL     1       6.623   4.336  -1.636  1.00  0.00           H  
HETATM   69  H4  UNL     1       6.230   3.291   0.864  1.00  0.00           H  
HETATM   70  H5  UNL     1       4.322   1.603  -0.927  1.00  0.00           H  
HETATM   71  H6  UNL     1       3.279   1.375   1.308  1.00  0.00           H  
HETATM   72  H7  UNL     1       3.432   3.528   2.724  1.00  0.00           H  
HETATM   73  H8  UNL     1       3.455   5.588   1.444  1.00  0.00           H  
HETATM   74  H9  UNL     1       2.203   5.685  -0.685  1.00  0.00           H  
HETATM   75  H10 UNL     1       1.572   3.610  -1.757  1.00  0.00           H  
HETATM   76  H11 UNL     1       1.044   1.650  -0.120  1.00  0.00           H  
HETATM   77  H12 UNL     1       0.148   2.388   2.035  1.00  0.00           H  
HETATM   78  H13 UNL     1      -1.034   4.686   1.932  1.00  0.00           H  
HETATM   79  H14 UNL     1      -2.377   5.128   0.069  1.00  0.00           H  
HETATM   80  H15 UNL     1      -2.237   3.804  -2.063  1.00  0.00           H  
HETATM   81  H16 UNL     1      -1.118   1.623  -1.953  1.00  0.00           H  
HETATM   82  H17 UNL     1      -1.343   0.441   0.313  1.00  0.00           H  
HETATM   83  H18 UNL     1      -3.365   1.083   1.578  1.00  0.00           H  
HETATM   84  H19 UNL     1      -5.328   0.540   0.304  1.00  0.00           H  
HETATM   85  H20 UNL     1      -6.683   1.533   0.804  1.00  0.00           H  
HETATM   86  H21 UNL     1      -8.519   1.512   0.372  1.00  0.00           H  
HETATM   87  H22 UNL     1      -9.840   3.776  -1.233  1.00  0.00           H  
HETATM   88  H23 UNL     1      -9.142   2.330  -2.021  1.00  0.00           H  
HETATM   89  H24 UNL     1     -10.497   2.087  -0.893  1.00  0.00           H  
HETATM   90  H25 UNL     1      -9.733   2.919   1.717  1.00  0.00           H  
HETATM   91  H26 UNL     1     -10.356   4.636   0.644  1.00  0.00           H  
HETATM   92  H27 UNL     1      -7.871   4.553   2.672  1.00  0.00           H  
HETATM   93  H28 UNL     1      -8.753   2.740   3.784  1.00  0.00           H  
HETATM   94  H29 UNL     1      -7.950   1.607   2.840  1.00  0.00           H  
HETATM   95  H30 UNL     1      -6.007   4.506   1.240  1.00  0.00           H  
HETATM   96  H31 UNL     1      -5.594   3.528   3.371  1.00  0.00           H  
HETATM   97  H32 UNL     1      -5.565   0.803  -2.059  1.00  0.00           H  
HETATM   98  H33 UNL     1      -3.833   1.128  -2.305  1.00  0.00           H  
HETATM   99  H34 UNL     1      -3.630  -1.216  -2.299  1.00  0.00           H  
HETATM  100  H35 UNL     1      -2.953  -3.170  -2.109  1.00  0.00           H  
HETATM  101  H36 UNL     1      -2.008  -1.871   1.178  1.00  0.00           H  
HETATM  102  H37 UNL     1      -3.432  -2.699   1.858  1.00  0.00           H  
HETATM  103  H38 UNL     1      -1.225  -3.854   2.015  1.00  0.00           H  
HETATM  104  H39 UNL     1      -2.393  -5.587   2.180  1.00  0.00           H  
HETATM  105  H40 UNL     1      -1.544  -4.681  -0.890  1.00  0.00           H  
HETATM  106  H41 UNL     1      -0.530  -3.223  -0.378  1.00  0.00           H  
HETATM  107  H42 UNL     1       0.399  -5.779  -0.554  1.00  0.00           H  
HETATM  108  H43 UNL     1       0.505  -6.025   2.041  1.00  0.00           H  
HETATM  109  H44 UNL     1       2.001  -5.000   1.442  1.00  0.00           H  
HETATM  110  H45 UNL     1       1.178  -3.430   1.238  1.00  0.00           H  
HETATM  111  H46 UNL     1       1.709  -4.058  -1.377  1.00  0.00           H  
HETATM  112  H47 UNL     1       2.788  -3.121  -0.319  1.00  0.00           H  
HETATM  113  H48 UNL     1       3.596  -5.426  -1.652  1.00  0.00           H  
HETATM  114  H49 UNL     1       3.348  -7.140  -0.305  1.00  0.00           H  
HETATM  115  H50 UNL     1       5.241  -5.743   0.218  1.00  0.00           H  
HETATM  116  H51 UNL     1       4.624  -4.989   2.085  1.00  0.00           H  
HETATM  117  H52 UNL     1       4.754  -3.158  -1.294  1.00  0.00           H  
HETATM  118  H53 UNL     1       6.230  -4.227  -1.200  1.00  0.00           H  
HETATM  119  H54 UNL     1       5.355  -2.061   0.718  1.00  0.00           H  
HETATM  120  H55 UNL     1       6.942  -4.394   1.224  1.00  0.00           H  
HETATM  121  H56 UNL     1       7.806  -2.943  -0.874  1.00  0.00           H  
HETATM  122  H57 UNL     1       6.976  -1.371  -0.902  1.00  0.00           H  
HETATM  123  H58 UNL     1       8.367   0.109  -1.080  1.00  0.00           H  
HETATM  124  H59 UNL     1      10.636   1.169  -1.103  1.00  0.00           H  
HETATM  125  H60 UNL     1      10.786   0.761   0.694  1.00  0.00           H  
HETATM  126  H61 UNL     1      10.581  -0.506  -0.532  1.00  0.00           H  
HETATM  127  H62 UNL     1       8.074   2.089   1.118  1.00  0.00           H  
HETATM  128  H63 UNL     1      10.191   2.757   0.100  1.00  0.00           H  
HETATM  129  H64 UNL     1       8.932   3.969  -0.206  1.00  0.00           H  
HETATM  130  H65 UNL     1       9.466   2.788  -1.530  1.00  0.00           H  
HETATM  131  H66 UNL     1       6.508   0.995  -0.830  1.00  0.00           H  
HETATM  132  H67 UNL     1       6.494   2.532  -2.606  1.00  0.00           H  
HETATM  133  H68 UNL     1      -5.189  -3.537   0.419  1.00  0.00           H  
HETATM  134  H69 UNL     1      -4.090  -4.472  -0.714  1.00  0.00           H  
HETATM  135  H70 UNL     1      -4.928  -3.386  -2.621  1.00  0.00           H  
HETATM  136  H71 UNL     1      -6.870  -3.820  -0.610  1.00  0.00           H  
HETATM  137  H72 UNL     1      -6.398  -1.277  -0.965  1.00  0.00           H  
HETATM  138  H73 UNL     1      -8.058  -2.250  -2.810  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3   57   69
CONECT    3    4    4   70
CONECT    4    5   71
CONECT    5    6    6   72
CONECT    6    7   73
CONECT    7    8    8   74
CONECT    8    9   75
CONECT    9   10   10   76
CONECT   10   11   77
CONECT   11   12   12   78
CONECT   12   13   79
CONECT   13   14   14   80
CONECT   14   15   81
CONECT   15   16   16   82
CONECT   16   17   83
CONECT   17   18   29   84
CONECT   18   19
CONECT   19   20   27   85
CONECT   20   21
CONECT   21   22   23   86
CONECT   22   87   88   89
CONECT   23   24   25   90
CONECT   24   91
CONECT   25   26   27   92
CONECT   26   93   94
CONECT   27   28   95
CONECT   28   96
CONECT   29   30   97   98
CONECT   30   31   62   99
CONECT   31   32
CONECT   32   33   34   59
CONECT   33  100
CONECT   34   35  101  102
CONECT   35   36   37  103
CONECT   36  104
CONECT   37   38  105  106
CONECT   38   39   40  107
CONECT   39  108
CONECT   40   41  109  110
CONECT   41   42  111  112
CONECT   42   43   44  113
CONECT   43  114
CONECT   44   45   46  115
CONECT   45  116
CONECT   46   47  117  118
CONECT   47   48   49  119
CONECT   48  120
CONECT   49   50  121  122
CONECT   50   51   51   52
CONECT   52   53
CONECT   53   54   55  123
CONECT   54  124  125  126
CONECT   55   56   57  127
CONECT   56  128  129  130
CONECT   57   58  131
CONECT   58  132
CONECT   59   60  133  134
CONECT   60   61   62  135
CONECT   61  136
CONECT   62   63  137
CONECT   63   64   64   65
CONECT   65  138
END
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SMILES for HMDB0242651 (AmBiosone)

CC1OC(OC2CC3OC(O)(CC(O)C3C(O)=O)CC(O)CC(O)CCC(O)C(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)C=CC=CC=CC=CC=CC=CC=C2)C(O)C(N)C1O
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INCHI for HMDB0242651 (AmBiosone)

InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)21-31(49)19-20-35(52)36(53)22-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC47H73NO17
Average Molecular Weight924.091
Monoisotopic Molecular Weight923.487849895
IUPAC Name33-[(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-1,3,5,8,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
Traditional Name33-[(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-1,3,5,8,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1OC(OC2CC3OC(O)(CC(O)C3C(O)=O)CC(O)CC(O)CCC(O)C(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)C=CC=CC=CC=CC=CC=CC=C2)C(O)C(N)C1O
InChI Identifier
InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)21-31(49)19-20-35(52)36(53)22-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)
InChI KeyQPVXKIMLGZQSRP-UHFFFAOYSA-N
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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentAminoglycosides
Alternative Parents
Substituents
  • Aminoglycoside core
  • Macrolide
  • Hexose monosaccharide
  • O-glycosyl compound
  • Glycosyl compound
  • Beta-hydroxy acid
  • Dicarboxylic acid or derivatives
  • Oxane
  • Hydroxy acid
  • Monosaccharide
  • 1,2-aminoalcohol
  • Hemiacetal
  • Secondary alcohol
  • Lactone
  • Carboxylic acid ester
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid derivative
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Carboxylic acid
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organonitrogen compound
  • Carbonyl group
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Amine
  • Alcohol
  • Organopnictogen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+276.3930932474
DeepCCS[M-H]-274.40730932474
DeepCCS[M-2H]-308.12830932474
DeepCCS[M+Na]+282.19930932474

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22023708
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]