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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:08:20 UTC

Update Date

2021-09-26 23:08:57 UTC

HMDB ID

HMDB0254742

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Midecamycin acetate

Description

Midecamycin acetate 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 a small amount of articles have been published on Midecamycin acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Midecamycin acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Midecamycin acetate 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112116082D          

 63 65  0  0  0  0            999 V2000
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   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   -7.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163   -7.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5546   -7.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 18 58  1  0  0  0  0
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 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 11 63  1  0  0  0  0
M  END

HMDB0254742
     RDKit          3D
Midecamycin acetate
134136  0  0  0  0  0  0  0  0999 V2000
   -4.3022    5.6417   -1.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936    5.2318   -2.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6391    3.8427   -1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538    3.4131   -2.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3621    2.9786   -1.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    1.6353   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287    0.6316   -1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7415    1.1529   -2.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1148    1.9554   -3.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0220    0.7899   -2.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1295    0.6706   -1.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2233    1.5232   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3292   -0.7840   -1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4240   -1.0713   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5403   -1.0346    0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5858   -0.6820    1.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5214   -1.2624    2.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8573   -2.5241    1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4740   -3.0649    0.8080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0991   -4.3120    0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7555   -4.9221   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0783   -4.9238    1.9151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852   -2.4232    1.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353   -2.8293    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8830   -1.0727    2.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4769   -0.7419    2.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074   -0.4637    3.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084   -1.6048    4.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -1.5323    5.4717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365    0.2978    1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3157   -0.2881    0.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584   -0.1930   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767   -1.4411    0.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642   -1.1159    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921   -2.2718    1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101   -0.4839   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984   -1.2484   -0.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1025   -0.6189   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9445   -1.2404    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1214   -0.3278    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9015    0.3812    2.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5530   -2.8277    2.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3882   -2.1793    2.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2177    0.7323   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6045    1.0821   -0.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0533    2.3387   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5239    2.6317   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7340    4.0573    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7962    0.3376   -1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8537   -0.6727   -1.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0235   -0.0703   -1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077   -1.0599   -2.5650 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6041   -2.3525   -2.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064   -0.6288   -3.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513    0.3877   -1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957    1.7966   -1.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633    1.4761    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8605    1.8045    1.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9131    3.0642    1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2839    5.6439   -0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0484    4.8798   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6173    6.6279   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113    5.9502   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250    5.4102   -3.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761    1.4481   -1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762   -0.2855   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201    0.2455   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0746    0.9042   -2.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4714    1.3925    0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2249    1.4087   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1845    2.6286   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3417   -1.1284   -1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4284   -1.2983   -2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3713   -1.3979   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5646   -1.3170    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    0.3142    2.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0091   -0.7156    3.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0060   -3.2964    2.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0239   -4.9808   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6637   -4.3458   -0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0509   -5.9465   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9158   -3.2433    2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392   -3.0432    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5153   -3.8356    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3733   -2.1864   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6083   -0.2581    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1084   -1.0848    3.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483   -1.7195    1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836   -0.0145    3.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112116082D          

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 11 63  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254742

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)OC1C(C)OC(CC1(C)OC(C)=O)OC1C(C)OC(OC2C(CC=O)CC(C)C(OC(C)=O)C=CC=CCC(C)OC(=O)CC(OC(=O)CC)C2OC)C(O)C1N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H71NO17/c1-13-34(50)59-33-23-36(52)55-26(4)18-16-15-17-19-32(58-29(7)48)25(3)22-31(20-21-47)41(42(33)54-12)62-44-39(53)38(46(10)11)40(27(5)57-44)61-37-24-45(9,63-30(8)49)43(28(6)56-37)60-35(51)14-2/h15-17,19,21,25-28,31-33,37-44,53H,13-14,18,20,22-24H2,1-12H3

> <INCHI_KEY>
GQNZGCARKRHPOH-UHFFFAOYSA-N

> <FORMULA>
C45H71NO17

> <MOLECULAR_WEIGHT>
898.053

> <EXACT_MASS>
897.47219983

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
95.38601717565496

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(acetyloxy)-6-[(6-{[10-(acetyloxy)-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-2,4-dimethyloxan-3-yl propanoate

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
4.0675750310000005

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.940370555147968

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.74762848599179

> <JCHEM_PKA_STRONGEST_BASIC>
7.8952287174397595

> <JCHEM_POLAR_SURFACE_AREA>
218.19

> <JCHEM_REFRACTIVITY>
224.8138000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(acetyloxy)-6-[(6-{[10-(acetyloxy)-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-2,4-dimethyloxan-3-yl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254742
     RDKit          3D
Midecamycin acetate
134136  0  0  0  0  0  0  0  0999 V2000
   -4.3022    5.6417   -1.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936    5.2318   -2.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6391    3.8427   -1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538    3.4131   -2.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3621    2.9786   -1.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    1.6353   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287    0.6316   -1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7415    1.1529   -2.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1148    1.9554   -3.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
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HETATM   37  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.944 -13.680   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.390 -13.680   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.574 -14.986   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.035 -14.932   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.297 -16.345   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0       2.667  -7.700   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -0.000   3.080   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   63                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   59                                                  
CONECT   18   17   19   58                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   55                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21    6   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   21   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   54                                                  
CONECT   28   27   29   51                                                  
CONECT   29   28   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   26                                                       
CONECT   32   30                                                            
CONECT   33   29   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   46   47                                             
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38                                                            
CONECT   41   37   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44                                                            
CONECT   46   36                                                            
CONECT   47   36   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   28   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   27                                                            
CONECT   55   20   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56                                                            
CONECT   58   18                                                            
CONECT   59   17   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   11                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  130    0
END

COMPND    HMDB0254742
HETATM    1  C1  UNL     1      -4.302   5.642  -1.541  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.994   5.232  -2.144  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.639   3.843  -1.828  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.554   3.413  -2.339  1.00  0.00           O  
HETATM    5  O2  UNL     1      -3.362   2.979  -1.042  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.886   1.635  -0.828  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.929   0.632  -1.255  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.742   1.153  -2.383  1.00  0.00           C  
HETATM    9  O3  UNL     1      -4.115   1.955  -3.153  1.00  0.00           O  
HETATM   10  O4  UNL     1      -6.022   0.790  -2.548  1.00  0.00           O  
HETATM   11  C7  UNL     1      -7.130   0.671  -1.756  1.00  0.00           C  
HETATM   12  C8  UNL     1      -7.223   1.523  -0.544  1.00  0.00           C  
HETATM   13  C9  UNL     1      -7.329  -0.784  -1.359  1.00  0.00           C  
HETATM   14  C10 UNL     1      -8.424  -1.071  -0.466  1.00  0.00           C  
HETATM   15  C11 UNL     1      -8.540  -1.035   0.839  1.00  0.00           C  
HETATM   16  C12 UNL     1      -7.586  -0.682   1.870  1.00  0.00           C  
HETATM   17  C13 UNL     1      -6.521  -1.262   2.326  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.857  -2.524   1.972  1.00  0.00           C  
HETATM   19  O5  UNL     1      -6.474  -3.065   0.808  1.00  0.00           O  
HETATM   20  C15 UNL     1      -7.099  -4.312   0.813  1.00  0.00           C  
HETATM   21  C16 UNL     1      -7.755  -4.922  -0.357  1.00  0.00           C  
HETATM   22  O6  UNL     1      -7.078  -4.924   1.915  1.00  0.00           O  
HETATM   23  C17 UNL     1      -4.385  -2.423   1.742  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.035  -2.829   0.355  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.883  -1.073   2.165  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.477  -0.742   2.010  1.00  0.00           C  
HETATM   27  C21 UNL     1      -1.907  -0.464   3.427  1.00  0.00           C  
HETATM   28  C22 UNL     1      -2.008  -1.605   4.325  1.00  0.00           C  
HETATM   29  O7  UNL     1      -1.626  -1.532   5.472  1.00  0.00           O  
HETATM   30  C23 UNL     1      -1.937   0.298   1.120  1.00  0.00           C  
HETATM   31  O8  UNL     1      -1.316  -0.288   0.018  1.00  0.00           O  
HETATM   32  C24 UNL     1       0.058  -0.193  -0.031  1.00  0.00           C  
HETATM   33  O9  UNL     1       0.677  -1.441   0.192  1.00  0.00           O  
HETATM   34  C25 UNL     1       1.964  -1.116   0.697  1.00  0.00           C  
HETATM   35  C26 UNL     1       2.592  -2.272   1.386  1.00  0.00           C  
HETATM   36  C27 UNL     1       2.810  -0.484  -0.329  1.00  0.00           C  
HETATM   37  O10 UNL     1       3.898  -1.248  -0.643  1.00  0.00           O  
HETATM   38  C28 UNL     1       5.103  -0.619  -0.540  1.00  0.00           C  
HETATM   39  C29 UNL     1       5.944  -1.240   0.536  1.00  0.00           C  
HETATM   40  C30 UNL     1       7.121  -0.328   0.757  1.00  0.00           C  
HETATM   41  C31 UNL     1       6.901   0.381   2.103  1.00  0.00           C  
HETATM   42  O11 UNL     1       8.291  -1.101   0.888  1.00  0.00           O  
HETATM   43  C32 UNL     1       8.335  -2.021   1.938  1.00  0.00           C  
HETATM   44  C33 UNL     1       9.553  -2.828   2.102  1.00  0.00           C  
HETATM   45  O12 UNL     1       7.388  -2.179   2.735  1.00  0.00           O  
HETATM   46  C34 UNL     1       7.218   0.732  -0.301  1.00  0.00           C  
HETATM   47  O13 UNL     1       8.605   1.082  -0.382  1.00  0.00           O  
HETATM   48  C35 UNL     1       9.053   2.339  -0.060  1.00  0.00           C  
HETATM   49  O14 UNL     1       8.248   3.214   0.318  1.00  0.00           O  
HETATM   50  C36 UNL     1      10.524   2.632  -0.171  1.00  0.00           C  
HETATM   51  C37 UNL     1      10.734   4.057   0.264  1.00  0.00           C  
HETATM   52  C38 UNL     1       6.796   0.338  -1.666  1.00  0.00           C  
HETATM   53  C39 UNL     1       7.988   0.075  -2.575  1.00  0.00           C  
HETATM   54  O15 UNL     1       5.854  -0.673  -1.715  1.00  0.00           O  
HETATM   55  C40 UNL     1       2.023  -0.070  -1.566  1.00  0.00           C  
HETATM   56  N1  UNL     1       2.108  -1.060  -2.565  1.00  0.00           N  
HETATM   57  C41 UNL     1       1.604  -2.352  -2.348  1.00  0.00           C  
HETATM   58  C42 UNL     1       1.806  -0.629  -3.913  1.00  0.00           C  
HETATM   59  C43 UNL     1       0.651   0.388  -1.257  1.00  0.00           C  
HETATM   60  O16 UNL     1       0.696   1.797  -1.044  1.00  0.00           O  
HETATM   61  C44 UNL     1      -2.663   1.476   0.687  1.00  0.00           C  
HETATM   62  O17 UNL     1      -3.861   1.804   1.254  1.00  0.00           O  
HETATM   63  C45 UNL     1      -3.913   3.064   1.836  1.00  0.00           C  
HETATM   64  H1  UNL     1      -4.284   5.644  -0.438  1.00  0.00           H  
HETATM   65  H2  UNL     1      -5.048   4.880  -1.853  1.00  0.00           H  
HETATM   66  H3  UNL     1      -4.617   6.628  -1.889  1.00  0.00           H  
HETATM   67  H4  UNL     1      -2.211   5.950  -1.769  1.00  0.00           H  
HETATM   68  H5  UNL     1      -3.025   5.410  -3.241  1.00  0.00           H  
HETATM   69  H6  UNL     1      -1.976   1.448  -1.385  1.00  0.00           H  
HETATM   70  H7  UNL     1      -3.376  -0.285  -1.643  1.00  0.00           H  
HETATM   71  H8  UNL     1      -4.520   0.245  -0.429  1.00  0.00           H  
HETATM   72  H9  UNL     1      -8.075   0.904  -2.348  1.00  0.00           H  
HETATM   73  H10 UNL     1      -6.471   1.392   0.225  1.00  0.00           H  
HETATM   74  H11 UNL     1      -8.225   1.409  -0.045  1.00  0.00           H  
HETATM   75  H12 UNL     1      -7.184   2.629  -0.801  1.00  0.00           H  
HETATM   76  H13 UNL     1      -6.342  -1.128  -1.016  1.00  0.00           H  
HETATM   77  H14 UNL     1      -7.428  -1.298  -2.370  1.00  0.00           H  
HETATM   78  H15 UNL     1      -9.371  -1.398  -0.995  1.00  0.00           H  
HETATM   79  H16 UNL     1      -9.565  -1.317   1.271  1.00  0.00           H  
HETATM   80  H17 UNL     1      -7.859   0.314   2.372  1.00  0.00           H  
HETATM   81  H18 UNL     1      -6.009  -0.716   3.165  1.00  0.00           H  
HETATM   82  H19 UNL     1      -6.006  -3.296   2.792  1.00  0.00           H  
HETATM   83  H20 UNL     1      -7.024  -4.981  -1.205  1.00  0.00           H  
HETATM   84  H21 UNL     1      -8.664  -4.346  -0.651  1.00  0.00           H  
HETATM   85  H22 UNL     1      -8.051  -5.946  -0.104  1.00  0.00           H  
HETATM   86  H23 UNL     1      -3.916  -3.243   2.373  1.00  0.00           H  
HETATM   87  H24 UNL     1      -2.939  -3.043   0.319  1.00  0.00           H  
HETATM   88  H25 UNL     1      -4.515  -3.836   0.191  1.00  0.00           H  
HETATM   89  H26 UNL     1      -4.373  -2.186  -0.452  1.00  0.00           H  
HETATM   90  H27 UNL     1      -4.608  -0.258   1.860  1.00  0.00           H  
HETATM   91  H28 UNL     1      -4.108  -1.085   3.284  1.00  0.00           H  
HETATM   92  H29 UNL     1      -1.948  -1.719   1.761  1.00  0.00           H  
HETATM   93  H30 UNL     1      -0.884  -0.015   3.342  1.00  0.00           H  
HETATM   94  H31 UNL     1      -2.531   0.360   3.887  1.00  0.00           H  
HETATM   95  H32 UNL     1      -2.423  -2.544   4.000  1.00  0.00           H  
HETATM   96  H33 UNL     1      -1.012   0.713   1.680  1.00  0.00           H  
HETATM   97  H34 UNL     1       0.347   0.432   0.844  1.00  0.00           H  
HETATM   98  H35 UNL     1       1.725  -0.353   1.501  1.00  0.00           H  
HETATM   99  H36 UNL     1       3.197  -2.941   0.776  1.00  0.00           H  
HETATM  100  H37 UNL     1       3.151  -1.895   2.290  1.00  0.00           H  
HETATM  101  H38 UNL     1       1.772  -2.898   1.824  1.00  0.00           H  
HETATM  102  H39 UNL     1       3.203   0.502   0.059  1.00  0.00           H  
HETATM  103  H40 UNL     1       4.919   0.439  -0.209  1.00  0.00           H  
HETATM  104  H41 UNL     1       6.256  -2.290   0.268  1.00  0.00           H  
HETATM  105  H42 UNL     1       5.296  -1.287   1.454  1.00  0.00           H  
HETATM  106  H43 UNL     1       7.858   0.386   2.671  1.00  0.00           H  
HETATM  107  H44 UNL     1       6.509   1.404   1.947  1.00  0.00           H  
HETATM  108  H45 UNL     1       6.140  -0.164   2.686  1.00  0.00           H  
HETATM  109  H46 UNL     1       9.919  -3.182   1.133  1.00  0.00           H  
HETATM  110  H47 UNL     1      10.304  -2.170   2.589  1.00  0.00           H  
HETATM  111  H48 UNL     1       9.329  -3.717   2.726  1.00  0.00           H  
HETATM  112  H49 UNL     1       6.693   1.675   0.034  1.00  0.00           H  
HETATM  113  H50 UNL     1      10.821   2.546  -1.243  1.00  0.00           H  
HETATM  114  H51 UNL     1      11.102   1.891   0.388  1.00  0.00           H  
HETATM  115  H52 UNL     1      11.726   4.433  -0.071  1.00  0.00           H  
HETATM  116  H53 UNL     1       9.915   4.663  -0.165  1.00  0.00           H  
HETATM  117  H54 UNL     1      10.627   4.126   1.375  1.00  0.00           H  
HETATM  118  H55 UNL     1       6.284   1.235  -2.132  1.00  0.00           H  
HETATM  119  H56 UNL     1       8.863  -0.249  -1.979  1.00  0.00           H  
HETATM  120  H57 UNL     1       8.313   1.013  -3.108  1.00  0.00           H  
HETATM  121  H58 UNL     1       7.772  -0.725  -3.312  1.00  0.00           H  
HETATM  122  H59 UNL     1       2.557   0.842  -2.014  1.00  0.00           H  
HETATM  123  H60 UNL     1       0.488  -2.395  -2.328  1.00  0.00           H  
HETATM  124  H61 UNL     1       2.089  -2.956  -1.554  1.00  0.00           H  
HETATM  125  H62 UNL     1       1.847  -2.954  -3.292  1.00  0.00           H  
HETATM  126  H63 UNL     1       1.018  -1.266  -4.380  1.00  0.00           H  
HETATM  127  H64 UNL     1       2.719  -0.778  -4.552  1.00  0.00           H  
HETATM  128  H65 UNL     1       1.524   0.429  -3.970  1.00  0.00           H  
HETATM  129  H66 UNL     1       0.035   0.256  -2.172  1.00  0.00           H  
HETATM  130  H67 UNL     1       0.988   2.264  -1.858  1.00  0.00           H  
HETATM  131  H68 UNL     1      -2.040   2.432   0.873  1.00  0.00           H  
HETATM  132  H69 UNL     1      -3.124   3.079   2.650  1.00  0.00           H  
HETATM  133  H70 UNL     1      -4.870   3.271   2.320  1.00  0.00           H  
HETATM  134  H71 UNL     1      -3.654   3.866   1.121  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3   67   68
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   61   69
CONECT    7    8   70   71
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   13   72
CONECT   12   73   74   75
CONECT   13   14   76   77
CONECT   14   15   15   78
CONECT   15   16   79
CONECT   16   17   17   80
CONECT   17   18   81
CONECT   18   19   23   82
CONECT   19   20
CONECT   20   21   22   22
CONECT   21   83   84   85
CONECT   23   24   25   86
CONECT   24   87   88   89
CONECT   25   26   90   91
CONECT   26   27   30   92
CONECT   27   28   93   94
CONECT   28   29   29   95
CONECT   30   31   61   96
CONECT   31   32
CONECT   32   33   59   97
CONECT   33   34
CONECT   34   35   36   98
CONECT   35   99  100  101
CONECT   36   37   55  102
CONECT   37   38
CONECT   38   39   54  103
CONECT   39   40  104  105
CONECT   40   41   42   46
CONECT   41  106  107  108
CONECT   42   43
CONECT   43   44   45   45
CONECT   44  109  110  111
CONECT   46   47   52  112
CONECT   47   48
CONECT   48   49   49   50
CONECT   50   51  113  114
CONECT   51  115  116  117
CONECT   52   53   54  118
CONECT   53  119  120  121
CONECT   55   56   59  122
CONECT   56   57   58
CONECT   57  123  124  125
CONECT   58  126  127  128
CONECT   59   60  129
CONECT   60  130
CONECT   61   62  131
CONECT   62   63
CONECT   63  132  133  134
END

HMDB0254742
     RDKit          3D
Midecamycin acetate
134136  0  0  0  0  0  0  0  0999 V2000
   -4.3022    5.6417   -1.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936    5.2318   -2.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6391    3.8427   -1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538    3.4131   -2.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Midecamycin acetic acid	Generator
4-(Acetyloxy)-6-[(6-{[10-(acetyloxy)-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-2,4-dimethyloxan-3-yl propanoic acid	HMDB

Chemical Formula

C₄₅H₇₁NO₁₇

Average Molecular Weight

898.053

Monoisotopic Molecular Weight

897.47219983

IUPAC Name

4-(acetyloxy)-6-[(6-{[10-(acetyloxy)-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-2,4-dimethyloxan-3-yl propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(=O)OC1C(C)OC(CC1(C)OC(C)=O)OC1C(C)OC(OC2C(CC=O)CC(C)C(OC(C)=O)C=CC=CCC(C)OC(=O)CC(OC(=O)CC)C2OC)C(O)C1N(C)C

InChI Identifier

InChI=1S/C45H71NO17/c1-13-34(50)59-33-23-36(52)55-26(4)18-16-15-17-19-32(58-29(7)48)25(3)22-31(20-21-47)41(42(33)54-12)62-44-39(53)38(46(10)11)40(27(5)57-44)61-37-24-45(9,63-30(8)49)43(28(6)56-37)60-35(51)14-2/h15-17,19,21,25-28,31-33,37-44,53H,13-14,18,20,22-24H2,1-12H3

InChI Key

GQNZGCARKRHPOH-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.

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
Pentacarboxylic acid or derivatives
Macrolide
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Alpha-hydrogen aldehyde
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Lactone
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organopnictogen compound
Aldehyde
Organonitrogen compound
Organic nitrogen compound
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.82	ALOGPS
logP	4.07	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.75	ChemAxon
pKa (Strongest Basic)	7.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	218.19 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	224.81 m³·mol⁻¹	ChemAxon
Polarizability	95.39 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	293.059	30932474
DeepCCS	[M-H]-	291.235	30932474
DeepCCS	[M-2H]-	324.475	30932474
DeepCCS	[M+Na]+	298.778	30932474
AllCCS	[M+H]+	297.2	32859911
AllCCS	[M+H-H2O]+	297.1	32859911
AllCCS	[M+NH4]+	297.4	32859911
AllCCS	[M+Na]+	297.4	32859911
AllCCS	[M-H]-	267.1	32859911
AllCCS	[M+Na-2H]-	273.9	32859911
AllCCS	[M+HCOO]-	281.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Midecamycin acetate	CCC(=O)OC1C(C)OC(CC1(C)OC(C)=O)OC1C(C)OC(OC2C(CC=O)CC(C)C(OC(C)=O)C=CC=CCC(C)OC(=O)CC(OC(=O)CC)C2OC)C(O)C1N(C)C	5381.9	Standard polar	33892256
Midecamycin acetate	CCC(=O)OC1C(C)OC(CC1(C)OC(C)=O)OC1C(C)OC(OC2C(CC=O)CC(C)C(OC(C)=O)C=CC=CCC(C)OC(=O)CC(OC(=O)CC)C2OC)C(O)C1N(C)C	4626.4	Standard non polar	33892256
Midecamycin acetate	CCC(=O)OC1C(C)OC(CC1(C)OC(C)=O)OC1C(C)OC(OC2C(CC=O)CC(C)C(OC(C)=O)C=CC=CCC(C)OC(=O)CC(OC(=O)CC)C2OC)C(O)C1N(C)C	5103.7	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Midecamycin acetate 10V, Positive-QTOF	splash10-01t9-0000000930-f8f3ac76fe8117ec6f13	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Midecamycin acetate 20V, Positive-QTOF	splash10-02di-0000000910-5d257842eb23a2c139fa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Midecamycin acetate 40V, Positive-QTOF	splash10-0a5c-9314400800-fd90978085dabc3ff333	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Midecamycin acetate 10V, Negative-QTOF	splash10-001j-0000000910-145c028f5f1c3df15374	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Midecamycin acetate 20V, Negative-QTOF	splash10-0ab9-9000000410-99688123ed16b85e428f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Midecamycin acetate 40V, Negative-QTOF	splash10-0596-9000200000-6e7fe6fd1b12a3dd49e1	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72727636

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Midecamycin acetate (HMDB0254742)

MOL for HMDB0254742 (Midecamycin acetate)

3D MOL for HMDB0254742 (Midecamycin acetate)

3D SDF for HMDB0254742 (Midecamycin acetate)

3D-SDF for HMDB0254742 (Midecamycin acetate)

PDB for HMDB0254742 (Midecamycin acetate)

3D PDB for HMDB0254742 (Midecamycin acetate)

SMILES for HMDB0254742 (Midecamycin acetate)

INCHI for HMDB0254742 (Midecamycin acetate)

Structure for HMDB0254742 (Midecamycin acetate)

3D Structure for HMDB0254742 (Midecamycin acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra