Hmdb loader

Showing metabocard for Maduramicin (HMDB0029453)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:30:30 UTC
Update Date2022-03-07 02:52:10 UTC
HMDB IDHMDB0029453
Secondary Accession Numbers
  • HMDB29453
Metabolite Identification
Common NameMaduramicin
DescriptionMaduramicin, also known as CL 273703 or cygro, belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. Based on a literature review a significant number of articles have been published on Maduramicin.
Structure
Data?1582753420
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029453 (Maduramicin)


  Mrv0541 05061304472D          

 64 70  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0029453 (Maduramicin)

HMDB0029453
     RDKit          3D
Maduramicin
144150  0  0  0  0  0  0  0  0999 V2000
   -8.0486   -4.7017    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9477   -4.0176   -0.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8024   -4.2103    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7751   -4.8918   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515   -3.9410   -1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179   -3.3531   -2.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537   -2.9595   -0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097   -2.1564    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7410   -1.1852    0.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0029453 (Maduramicin)


  Mrv0541 05061304472D          

 64 70  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0029453

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1CC(C)OC(OC2CC(OC2C2(C)CCC(O2)C2(C)CCC3(CC(O)C(C)C(O3)C(C)C3OC(O)(CC(O)=O)C(C)C(OC)C3OC)O2)C2OC(C)(O)C(C)CC2C)C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C47H80O17/c1-23-18-24(2)45(9,51)61-35(23)31-20-32(59-42-39(55-12)30(53-10)19-25(3)57-42)41(58-31)44(8)15-14-33(60-44)43(7)16-17-46(64-43)21-29(48)26(4)36(62-46)27(5)37-40(56-13)38(54-11)28(6)47(52,63-37)22-34(49)50/h23-33,35-42,48,51-52H,14-22H2,1-13H3,(H,49,50)

> <INCHI_KEY>
VVYPHUVLJAPZHM-UHFFFAOYSA-N

> <FORMULA>
C47H80O17

> <MOLECULAR_WEIGHT>
917.1279

> <EXACT_MASS>
916.539551134

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
99.20830167817522

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(6-{1-[2-(5-{3-[(3,4-dimethoxy-6-methyloxan-2-yl)oxy]-5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)oxolan-2-yl}-5-methyloxolan-2-yl)-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl}-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl)acetic acid

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
4.563164070666666

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.601708936684355

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.007434245488882

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9289581892304097

> <JCHEM_POLAR_SURFACE_AREA>
208.74999999999994

> <JCHEM_REFRACTIVITY>
227.6953

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{1-[2-(5-{3-[(3,4-dimethoxy-6-methyloxan-2-yl)oxy]-5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)oxolan-2-yl}-5-methyloxolan-2-yl)-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl}-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029453 (Maduramicin)

HMDB0029453
     RDKit          3D
Maduramicin
144150  0  0  0  0  0  0  0  0999 V2000
   -8.0486   -4.7017    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9477   -4.0176   -0.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8024   -4.2103    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7751   -4.8918   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515   -3.9410   -1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179   -3.3531   -2.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537   -2.9595   -0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097   -2.1564    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7410   -1.1852    0.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439    0.0765    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    0.8299    1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660    2.2517    1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0328    2.6874    0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0974    2.6278    2.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254    2.2439    0.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698    0.9690    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2548   -1.6601   -1.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2279   -2.2933   -3.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924   -2.7285   -0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -2.7891   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976   -1.3816   -1.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336   -1.5273   -2.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721   -0.3881   -2.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    0.3969   -3.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573    0.4549   -1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543    1.6255   -1.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948   -0.1932   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0023   -1.1614    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3022   -1.6013    1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4922    0.3603    1.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7161    0.3560    2.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8531    1.4839    3.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1930    1.3844    3.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2541    1.8354    3.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2507   -0.4926   -0.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0411   -2.0630    3.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9000   -5.7995    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0029453 (Maduramicin)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -8.275   4.901   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.581   4.343   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.332  -6.498   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.990   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.680   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.610   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.320   3.046   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.445   3.362   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.549   2.292   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.722  -2.497   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.610   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.952  -1.164   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.760   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.302   0.045   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.808   0.365   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.928   4.622   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.642  -5.165   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.633   0.331   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.032   0.587   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.521   3.995   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.174   3.717   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.102  -5.165   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.450   3.437   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.070   3.437   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.412  -3.831   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.953   1.837   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.102   0.170   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.532   1.379   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.212  -0.403   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.360   2.464   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.990   3.437   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.300   4.771   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.642  -2.497   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.760   4.771   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.475   1.577   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.102  -2.497   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.969   1.897   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -12.013   2.185   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.300   2.104   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.450  -1.897   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      11.659   0.124   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       9.945  -1.919   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -12.386   0.691   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      10.747   1.577   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -9.952  -3.831   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      10.070   6.105   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -8.412  -1.164   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       6.990   6.105   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -5.332  -3.831   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -6.620   2.607   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -5.332  -1.164   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -2.562   2.524   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -10.606   1.558   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       3.140   2.104   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       7.760   2.104   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       1.465   2.016   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   43                                                            
CONECT    8   44                                                            
CONECT    9   45                                                            
CONECT   10   53                                                            
CONECT   11   54                                                            
CONECT   12   55                                                            
CONECT   13   56                                                            
CONECT   14   15   33                                                       
CONECT   15   14   44                                                       
CONECT   16   17   43                                                       
CONECT   17   16   46                                                       
CONECT   18   23   24                                                       
CONECT   19   25   30                                                       
CONECT   20   31   32                                                       
CONECT   21   29   46                                                       
CONECT   22   34   47                                                       
CONECT   23    1   18   35                                                  
CONECT   24    2   18   45                                                  
CONECT   25    3   19   57                                                  
CONECT   26    4   29   36                                                  
CONECT   27    5   36   37                                                  
CONECT   28    6   38   47                                                  
CONECT   29   21   26   48                                                  
CONECT   30   19   39   53                                                  
CONECT   31   20   35   58                                                  
CONECT   32   20   41   59                                                  
CONECT   33   14   43   60                                                  
CONECT   34   22   49   50                                                  
CONECT   35   23   31   61                                                  
CONECT   36   26   27   62                                                  
CONECT   37   27   40   63                                                  
CONECT   38   28   40   54                                                  
CONECT   39   30   42   55                                                  
CONECT   40   37   38   56                                                  
CONECT   41   32   44   58                                                  
CONECT   42   39   57   59                                                  
CONECT   43    7   16   33   64                                             
CONECT   44    8   15   41   60                                             
CONECT   45    9   24   51   61                                             
CONECT   46   17   21   62   64                                             
CONECT   47   22   28   52   63                                             
CONECT   48   29                                                            
CONECT   49   34                                                            
CONECT   50   34                                                            
CONECT   51   45                                                            
CONECT   52   47                                                            
CONECT   53   10   30                                                       
CONECT   54   11   38                                                       
CONECT   55   12   39                                                       
CONECT   56   13   40                                                       
CONECT   57   25   42                                                       
CONECT   58   31   41                                                       
CONECT   59   32   42                                                       
CONECT   60   33   44                                                       
CONECT   61   35   45                                                       
CONECT   62   36   46                                                       
CONECT   63   37   47                                                       
CONECT   64   43   46                                                       
MASTER        0    0    0    0    0    0    0    0   64    0  140    0
END
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3D PDB for HMDB0029453 (Maduramicin)

COMPND    HMDB0029453
HETATM    1  C1  UNL     1      -8.049  -4.702   0.384  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.948  -4.018  -0.135  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.802  -4.210   0.587  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.775  -4.892  -0.249  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.052  -3.941  -1.145  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.918  -3.353  -2.232  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.454  -2.959  -0.353  1.00  0.00           O  
HETATM    8  C6  UNL     1      -4.410  -2.156   0.265  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.741  -1.185   1.000  1.00  0.00           O  
HETATM   10  C7  UNL     1      -4.044   0.077   0.498  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.878   0.830   1.567  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.566   2.252   1.184  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.684   2.810   0.292  1.00  0.00           C  
HETATM   14  O4  UNL     1      -5.337   4.082  -0.112  1.00  0.00           O  
HETATM   15  C11 UNL     1      -5.815   5.092   0.671  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.338   6.408   0.047  1.00  0.00           C  
HETATM   17  O5  UNL     1      -5.245   5.080   1.964  1.00  0.00           O  
HETATM   18  C13 UNL     1      -7.314   5.157   0.736  1.00  0.00           C  
HETATM   19  C14 UNL     1      -7.842   6.137  -0.313  1.00  0.00           C  
HETATM   20  C15 UNL     1      -7.945   3.824   0.436  1.00  0.00           C  
HETATM   21  C16 UNL     1      -7.033   2.687   0.887  1.00  0.00           C  
HETATM   22  C17 UNL     1      -7.097   2.628   2.378  1.00  0.00           C  
HETATM   23  O6  UNL     1      -3.425   2.244   0.418  1.00  0.00           O  
HETATM   24  C18 UNL     1      -2.870   0.969   0.463  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.821   0.750  -0.542  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.693   1.746  -0.197  1.00  0.00           C  
HETATM   27  C21 UNL     1      -2.189   1.063  -1.968  1.00  0.00           C  
HETATM   28  C22 UNL     1      -1.103   0.238  -2.680  1.00  0.00           C  
HETATM   29  C23 UNL     1      -1.093  -0.984  -1.787  1.00  0.00           C  
HETATM   30  C24 UNL     1       0.255  -1.660  -1.994  1.00  0.00           C  
HETATM   31  C25 UNL     1       0.228  -2.293  -3.351  1.00  0.00           C  
HETATM   32  C26 UNL     1       0.492  -2.728  -0.962  1.00  0.00           C  
HETATM   33  C27 UNL     1       1.998  -2.789  -0.925  1.00  0.00           C  
HETATM   34  C28 UNL     1       2.398  -1.382  -1.330  1.00  0.00           C  
HETATM   35  C29 UNL     1       3.334  -1.527  -2.490  1.00  0.00           C  
HETATM   36  C30 UNL     1       4.272  -0.388  -2.707  1.00  0.00           C  
HETATM   37  O7  UNL     1       3.882   0.397  -3.820  1.00  0.00           O  
HETATM   38  C31 UNL     1       4.457   0.455  -1.475  1.00  0.00           C  
HETATM   39  C32 UNL     1       3.454   1.626  -1.651  1.00  0.00           C  
HETATM   40  C33 UNL     1       4.095  -0.193  -0.204  1.00  0.00           C  
HETATM   41  C34 UNL     1       5.002  -1.161   0.437  1.00  0.00           C  
HETATM   42  C35 UNL     1       4.302  -1.601   1.737  1.00  0.00           C  
HETATM   43  C36 UNL     1       6.395  -0.749   0.744  1.00  0.00           C  
HETATM   44  O8  UNL     1       6.492   0.360   1.560  1.00  0.00           O  
HETATM   45  C37 UNL     1       7.716   0.356   2.192  1.00  0.00           C  
HETATM   46  O9  UNL     1       7.850  -0.843   2.884  1.00  0.00           O  
HETATM   47  C38 UNL     1       7.853   1.484   3.192  1.00  0.00           C  
HETATM   48  C39 UNL     1       9.193   1.384   3.818  1.00  0.00           C  
HETATM   49  O10 UNL     1      10.254   1.835   3.317  1.00  0.00           O  
HETATM   50  O11 UNL     1       9.367   0.752   5.066  1.00  0.00           O  
HETATM   51  C40 UNL     1       8.867   0.453   1.212  1.00  0.00           C  
HETATM   52  C41 UNL     1       9.986  -0.502   1.551  1.00  0.00           C  
HETATM   53  C42 UNL     1       8.452   0.225  -0.203  1.00  0.00           C  
HETATM   54  O12 UNL     1       8.028   1.411  -0.764  1.00  0.00           O  
HETATM   55  C43 UNL     1       8.878   1.803  -1.814  1.00  0.00           C  
HETATM   56  C44 UNL     1       7.387  -0.840  -0.371  1.00  0.00           C  
HETATM   57  O13 UNL     1       7.998  -2.124  -0.366  1.00  0.00           O  
HETATM   58  C45 UNL     1       7.892  -2.757  -1.582  1.00  0.00           C  
HETATM   59  O14 UNL     1       2.817  -0.720  -0.238  1.00  0.00           O  
HETATM   60  O15 UNL     1       1.249  -0.761  -1.790  1.00  0.00           O  
HETATM   61  O16 UNL     1      -1.251  -0.493  -0.524  1.00  0.00           O  
HETATM   62  C46 UNL     1      -5.257  -2.956   1.230  1.00  0.00           C  
HETATM   63  O17 UNL     1      -6.197  -2.180   1.835  1.00  0.00           O  
HETATM   64  C47 UNL     1      -6.041  -2.063   3.211  1.00  0.00           C  
HETATM   65  H1  UNL     1      -7.900  -5.799   0.419  1.00  0.00           H  
HETATM   66  H2  UNL     1      -8.965  -4.440  -0.205  1.00  0.00           H  
HETATM   67  H3  UNL     1      -8.261  -4.353   1.418  1.00  0.00           H  
HETATM   68  H4  UNL     1      -6.064  -4.900   1.442  1.00  0.00           H  
HETATM   69  H5  UNL     1      -4.006  -5.401   0.379  1.00  0.00           H  
HETATM   70  H6  UNL     1      -5.274  -5.650  -0.889  1.00  0.00           H  
HETATM   71  H7  UNL     1      -3.213  -4.481  -1.656  1.00  0.00           H  
HETATM   72  H8  UNL     1      -5.856  -2.917  -1.869  1.00  0.00           H  
HETATM   73  H9  UNL     1      -5.155  -4.148  -2.950  1.00  0.00           H  
HETATM   74  H10 UNL     1      -4.293  -2.555  -2.732  1.00  0.00           H  
HETATM   75  H11 UNL     1      -4.991  -1.667  -0.514  1.00  0.00           H  
HETATM   76  H12 UNL     1      -4.707   0.071  -0.369  1.00  0.00           H  
HETATM   77  H13 UNL     1      -5.920   0.534   1.456  1.00  0.00           H  
HETATM   78  H14 UNL     1      -4.496   0.576   2.565  1.00  0.00           H  
HETATM   79  H15 UNL     1      -4.368   2.910   2.056  1.00  0.00           H  
HETATM   80  H16 UNL     1      -5.644   2.168  -0.631  1.00  0.00           H  
HETATM   81  H17 UNL     1      -5.570   6.476  -1.017  1.00  0.00           H  
HETATM   82  H18 UNL     1      -4.218   6.492   0.131  1.00  0.00           H  
HETATM   83  H19 UNL     1      -5.724   7.275   0.629  1.00  0.00           H  
HETATM   84  H20 UNL     1      -5.925   5.320   2.655  1.00  0.00           H  
HETATM   85  H21 UNL     1      -7.628   5.574   1.715  1.00  0.00           H  
HETATM   86  H22 UNL     1      -7.647   7.179  -0.048  1.00  0.00           H  
HETATM   87  H23 UNL     1      -7.486   5.854  -1.336  1.00  0.00           H  
HETATM   88  H24 UNL     1      -8.957   5.957  -0.354  1.00  0.00           H  
HETATM   89  H25 UNL     1      -8.915   3.727   0.967  1.00  0.00           H  
HETATM   90  H26 UNL     1      -8.154   3.712  -0.645  1.00  0.00           H  
HETATM   91  H27 UNL     1      -7.532   1.747   0.507  1.00  0.00           H  
HETATM   92  H28 UNL     1      -7.557   3.568   2.804  1.00  0.00           H  
HETATM   93  H29 UNL     1      -7.802   1.820   2.739  1.00  0.00           H  
HETATM   94  H30 UNL     1      -6.161   2.452   2.900  1.00  0.00           H  
HETATM   95  H31 UNL     1      -2.378   0.909   1.479  1.00  0.00           H  
HETATM   96  H32 UNL     1       0.204   1.575  -0.821  1.00  0.00           H  
HETATM   97  H33 UNL     1      -1.086   2.760  -0.478  1.00  0.00           H  
HETATM   98  H34 UNL     1      -0.494   1.657   0.884  1.00  0.00           H  
HETATM   99  H35 UNL     1      -3.137   0.655  -2.306  1.00  0.00           H  
HETATM  100  H36 UNL     1      -2.019   2.137  -2.217  1.00  0.00           H  
HETATM  101  H37 UNL     1      -1.435  -0.014  -3.713  1.00  0.00           H  
HETATM  102  H38 UNL     1      -0.156   0.772  -2.649  1.00  0.00           H  
HETATM  103  H39 UNL     1      -1.901  -1.637  -2.160  1.00  0.00           H  
HETATM  104  H40 UNL     1      -0.819  -2.637  -3.537  1.00  0.00           H  
HETATM  105  H41 UNL     1       0.430  -1.543  -4.169  1.00  0.00           H  
HETATM  106  H42 UNL     1       0.869  -3.179  -3.447  1.00  0.00           H  
HETATM  107  H43 UNL     1       0.021  -3.696  -1.219  1.00  0.00           H  
HETATM  108  H44 UNL     1       0.140  -2.335   0.035  1.00  0.00           H  
HETATM  109  H45 UNL     1       2.281  -3.048   0.112  1.00  0.00           H  
HETATM  110  H46 UNL     1       2.404  -3.567  -1.604  1.00  0.00           H  
HETATM  111  H47 UNL     1       2.717  -1.617  -3.415  1.00  0.00           H  
HETATM  112  H48 UNL     1       3.895  -2.511  -2.451  1.00  0.00           H  
HETATM  113  H49 UNL     1       5.256  -0.802  -3.006  1.00  0.00           H  
HETATM  114  H50 UNL     1       3.319  -0.153  -4.424  1.00  0.00           H  
HETATM  115  H51 UNL     1       5.430   0.953  -1.488  1.00  0.00           H  
HETATM  116  H52 UNL     1       3.127   1.739  -2.682  1.00  0.00           H  
HETATM  117  H53 UNL     1       2.580   1.500  -1.003  1.00  0.00           H  
HETATM  118  H54 UNL     1       3.921   2.591  -1.333  1.00  0.00           H  
HETATM  119  H55 UNL     1       4.001   0.662   0.548  1.00  0.00           H  
HETATM  120  H56 UNL     1       5.089  -2.131  -0.129  1.00  0.00           H  
HETATM  121  H57 UNL     1       3.215  -1.483   1.652  1.00  0.00           H  
HETATM  122  H58 UNL     1       4.675  -0.963   2.580  1.00  0.00           H  
HETATM  123  H59 UNL     1       4.624  -2.629   1.989  1.00  0.00           H  
HETATM  124  H60 UNL     1       6.762  -1.590   1.472  1.00  0.00           H  
HETATM  125  H61 UNL     1       7.872  -0.689   3.878  1.00  0.00           H  
HETATM  126  H62 UNL     1       7.111   1.437   4.004  1.00  0.00           H  
HETATM  127  H63 UNL     1       7.829   2.476   2.673  1.00  0.00           H  
HETATM  128  H64 UNL     1      10.083   0.076   5.244  1.00  0.00           H  
HETATM  129  H65 UNL     1       9.307   1.495   1.238  1.00  0.00           H  
HETATM  130  H66 UNL     1       9.971  -0.808   2.620  1.00  0.00           H  
HETATM  131  H67 UNL     1       9.964  -1.418   0.892  1.00  0.00           H  
HETATM  132  H68 UNL     1      11.000  -0.054   1.376  1.00  0.00           H  
HETATM  133  H69 UNL     1       9.383  -0.093  -0.755  1.00  0.00           H  
HETATM  134  H70 UNL     1       9.918   1.949  -1.455  1.00  0.00           H  
HETATM  135  H71 UNL     1       8.545   2.757  -2.258  1.00  0.00           H  
HETATM  136  H72 UNL     1       8.932   1.014  -2.595  1.00  0.00           H  
HETATM  137  H73 UNL     1       6.994  -0.737  -1.385  1.00  0.00           H  
HETATM  138  H74 UNL     1       8.393  -3.739  -1.478  1.00  0.00           H  
HETATM  139  H75 UNL     1       8.410  -2.225  -2.403  1.00  0.00           H  
HETATM  140  H76 UNL     1       6.866  -2.959  -1.915  1.00  0.00           H  
HETATM  141  H77 UNL     1      -4.549  -3.321   2.027  1.00  0.00           H  
HETATM  142  H78 UNL     1      -6.794  -1.440   3.687  1.00  0.00           H  
HETATM  143  H79 UNL     1      -5.048  -1.603   3.390  1.00  0.00           H  
HETATM  144  H80 UNL     1      -5.953  -3.096   3.662  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3
CONECT    3    4   62   68
CONECT    4    5   69   70
CONECT    5    6    7   71
CONECT    6   72   73   74
CONECT    7    8
CONECT    8    9   62   75
CONECT    9   10
CONECT   10   11   24   76
CONECT   11   12   77   78
CONECT   12   13   23   79
CONECT   13   14   21   80
CONECT   14   15
CONECT   15   16   17   18
CONECT   16   81   82   83
CONECT   17   84
CONECT   18   19   20   85
CONECT   19   86   87   88
CONECT   20   21   89   90
CONECT   21   22   91
CONECT   22   92   93   94
CONECT   23   24
CONECT   24   25   95
CONECT   25   26   27   61
CONECT   26   96   97   98
CONECT   27   28   99  100
CONECT   28   29  101  102
CONECT   29   30   61  103
CONECT   30   31   32   60
CONECT   31  104  105  106
CONECT   32   33  107  108
CONECT   33   34  109  110
CONECT   34   35   59   60
CONECT   35   36  111  112
CONECT   36   37   38  113
CONECT   37  114
CONECT   38   39   40  115
CONECT   39  116  117  118
CONECT   40   41   59  119
CONECT   41   42   43  120
CONECT   42  121  122  123
CONECT   43   44   56  124
CONECT   44   45
CONECT   45   46   47   51
CONECT   46  125
CONECT   47   48  126  127
CONECT   48   49   49   50
CONECT   50  128
CONECT   51   52   53  129
CONECT   52  130  131  132
CONECT   53   54   56  133
CONECT   54   55
CONECT   55  134  135  136
CONECT   56   57  137
CONECT   57   58
CONECT   58  138  139  140
CONECT   62   63  141
CONECT   63   64
CONECT   64  142  143  144
END
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SMILES for HMDB0029453 (Maduramicin)

COC1CC(C)OC(OC2CC(OC2C2(C)CCC(O2)C2(C)CCC3(CC(O)C(C)C(O3)C(C)C3OC(O)(CC(O)=O)C(C)C(OC)C3OC)O2)C2OC(C)(O)C(C)CC2C)C1OC
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INCHI for HMDB0029453 (Maduramicin)

InChI=1S/C47H80O17/c1-23-18-24(2)45(9,51)61-35(23)31-20-32(59-42-39(55-12)30(53-10)19-25(3)57-42)41(58-31)44(8)15-14-33(60-44)43(7)16-17-46(64-43)21-29(48)26(4)36(62-46)27(5)37-40(56-13)38(54-11)28(6)47(52,63-37)22-34(49)50/h23-33,35-42,48,51-52H,14-22H2,1-13H3,(H,49,50)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Antibiotic CL 273703HMDB
Antibiotic LL-C 23024a-aHMDB
CL 273703HMDB
CygroHMDB
LL-C 23024a-aHMDB
Maduramicin aHMDB
Maduramicin, inn, usanHMDB
X 14868aHMDB
2-{6-[1-(2-{3'-[(3,4-dimethoxy-6-methyloxan-2-yl)oxy]-5'-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-2-methyl-[2,2'-bioxolane]-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)ethyl]-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl}acetateHMDB
Chemical FormulaC47H80O17
Average Molecular Weight917.1279
Monoisotopic Molecular Weight916.539551134
IUPAC Name2-(6-{1-[2-(5-{3-[(3,4-dimethoxy-6-methyloxan-2-yl)oxy]-5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)oxolan-2-yl}-5-methyloxolan-2-yl)-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl}-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl)acetic acid
Traditional Name(6-{1-[2-(5-{3-[(3,4-dimethoxy-6-methyloxan-2-yl)oxy]-5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)oxolan-2-yl}-5-methyloxolan-2-yl)-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl}-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl)acetic acid
CAS Registry Number79356-08-4
SMILES
COC1CC(C)OC(OC2CC(OC2C2(C)CCC(O2)C2(C)CCC3(CC(O)C(C)C(O3)C(C)C3OC(O)(CC(O)=O)C(C)C(OC)C3OC)O2)C2OC(C)(O)C(C)CC2C)C1OC
InChI Identifier
InChI=1S/C47H80O17/c1-23-18-24(2)45(9,51)61-35(23)31-20-32(59-42-39(55-12)30(53-10)19-25(3)57-42)41(58-31)44(8)15-14-33(60-44)43(7)16-17-46(64-43)21-29(48)26(4)36(62-46)27(5)37-40(56-13)38(54-11)28(6)47(52,63-37)22-34(49)50/h23-33,35-42,48,51-52H,14-22H2,1-13H3,(H,49,50)
InChI KeyVVYPHUVLJAPZHM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentC-glycosyl compounds
Alternative Parents
Substituents
  • C-glycosyl compound
  • Ketal
  • Monosaccharide
  • Oxane
  • Tetrahydrofuran
  • Hemiacetal
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkyl ether
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point193 - 194 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.017 g/LALOGPS
logP2.4ALOGPS
logP4.56ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)4.01ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area208.75 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity227.7 m³·mol⁻¹ChemAxon
Polarizability99.21 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+293.49330932474
DeepCCS[M-H]-291.81730932474
DeepCCS[M-2H]-325.8530932474
DeepCCS[M+Na]+299.6530932474
AllCCS[M+H]+284.032859911
AllCCS[M+H-H2O]+283.632859911
AllCCS[M+NH4]+284.232859911
AllCCS[M+Na]+284.332859911
AllCCS[M-H]-270.132859911
AllCCS[M+Na-2H]-277.732859911
AllCCS[M+HCOO]-286.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.91 minutes32390414
Predicted by Siyang on May 30, 202221.6155 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.71 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid94.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid5626.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid146.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid314.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid142.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid176.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1373.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid828.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)125.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1939.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid863.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2711.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid760.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid547.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate99.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA279.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.6 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maduramicin 10V, Positive-QTOFsplash10-006w-1155016892-cafd3ec21622fc38dfd52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maduramicin 20V, Positive-QTOFsplash10-000i-3103095330-336d3bd0b248c68c31332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maduramicin 40V, Positive-QTOFsplash10-001c-7734395110-35a2472153248426dbde2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maduramicin 10V, Negative-QTOFsplash10-0zfr-1698000582-48e0032c63ef8bf4e43e2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maduramicin 20V, Negative-QTOFsplash10-066s-2301232960-c32a0ace0bfb850d33df2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maduramicin 40V, Negative-QTOFsplash10-05rr-5752496120-765946df29514b0aa4692016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maduramicin 10V, Positive-QTOFsplash10-001j-0000000091-89978fd165ea9cb593b22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maduramicin 20V, Positive-QTOFsplash10-00kb-1000010193-0ba0dc1c32c8871a44f72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maduramicin 40V, Positive-QTOFsplash10-0fbc-8904201632-10e2c5a6c4ee0cffd33c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maduramicin 10V, Negative-QTOFsplash10-014i-0000000189-1607c1c1a49f0e59864d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maduramicin 20V, Negative-QTOFsplash10-01bi-2000000093-5ec0e4a3ad07edb244162021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maduramicin 40V, Negative-QTOFsplash10-08g0-6521001859-61788eeda8ea782ac3442021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000573
KNApSAcK IDC00018494
Chemspider ID35032873
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMaduramicin
METLIN IDNot Available
PubChem Compound131750871
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .