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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:06:46 UTC

Update Date

2021-09-26 23:07:45 UTC

HMDB ID

HMDB0254036

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Leucomycin a5

Description

Leucomycin a5 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 Leucomycin a5. This compound has been identified in human blood as reported by (PMID: 31557052 ). Leucomycin a5 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Leucomycin a5 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


  Mrv1533004181503092D          

 54 56  0  0  0  0            999 V2000
   -6.6375    2.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9230    3.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2085    2.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4941    3.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4941    3.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7796    2.7203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651    3.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507    2.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507    1.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362    3.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362    3.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507    4.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651    3.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023    4.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896    3.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9587    7.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231    6.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080    6.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285    6.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792    7.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1147    8.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9352    8.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298    9.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    9.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653    9.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804   10.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6533    8.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177    7.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028    7.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2072    6.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072    6.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2072    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072    5.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072    4.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    5.6078    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  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
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 31  1  4  0  0  0
 33 34  2  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 23 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 21 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 17 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END

HMDB0254036
     RDKit          3D
Leucomycin a5
119121  0  0  0  0  0  0  0  0999 V2000
   13.7981    0.1368   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4945   -0.3385    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3674   -0.1619   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0930   -0.6091    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0878   -1.1492    1.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8660   -0.4748   -0.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6396   -0.8997    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7170    0.2865    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4808    1.5418    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728    0.2361   -0.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7525   -0.8123    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618   -0.7663   -0.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621   -0.4377    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -1.4359    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -2.7617   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3032   -1.0583   -0.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880    0.0701   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377   -0.1508    0.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7860   -0.0101   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3445   -1.3555   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320   -2.4810    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733   -2.5137    2.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8897   -3.1242    2.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6348   -1.6031   -0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9490   -1.3362   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2526   -1.0561    1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0223   -2.3520   -0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4258   -3.4216   -1.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9612   -1.7094   -1.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1209   -1.1696   -1.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8888   -0.9974   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9085   -0.1261    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1356    1.0898    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5575    1.7746   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7306    2.4234   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6839    2.7894   -0.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4477    3.2011   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1780    3.9801   -1.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2737    2.8067    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1617    2.1333   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6681    1.5607   -1.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3615    1.1560    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0454    1.0938    1.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371    1.8098    2.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396    1.0811    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    0.9332    1.6817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229    0.9438   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276    1.9771    0.0466 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844    2.9190   -0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347    2.5166    1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047   -2.0763   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5243   -3.1935   -0.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6251   -0.7622   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9236   -1.3635    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7977    2.4140   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5826   -0.5772    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.3120    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9169   -1.6296    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7958   -3.0326    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957   -3.5487   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -2.8062   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586    0.4775   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879    0.3098   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762   -1.6845   -1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5608   -1.7081   -2.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2412    1.5946    3.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920    1.3163    3.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
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 54119  1  0
M  END


  Mrv1533004181503092D          

 54 56  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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  7 13  1  0  0  0  0
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 17 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254036

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H65NO14/c1-10-14-29(44)52-37-25(5)50-31(21-39(37,6)47)53-34-24(4)51-38(33(46)32(34)40(7)8)54-35-26(17-18-41)19-22(2)27(42)16-13-11-12-15-23(3)49-30(45)20-28(43)36(35)48-9/h11-13,16,18,22-28,31-38,42-43,46-47H,10,14-15,17,19-21H2,1-9H3

> <INCHI_KEY>
JZVYPSLDMXOITF-UHFFFAOYSA-N

> <FORMULA>
C39H65NO14

> <MOLECULAR_WEIGHT>
771.942

> <EXACT_MASS>
771.440505777

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
82.97434371151839

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.4882316180000004

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.565029140073687

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.679312140039364

> <JCHEM_PKA_STRONGEST_BASIC>
7.8952276791481015

> <JCHEM_POLAR_SURFACE_AREA>
199.98

> <JCHEM_REFRACTIVITY>
197.3334

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254036
     RDKit          3D
Leucomycin a5
119121  0  0  0  0  0  0  0  0999 V2000
   13.7981    0.1368   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4945   -0.3385    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3674   -0.1619   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0930   -0.6091    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0878   -1.1492    1.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8660   -0.4748   -0.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6396   -0.8997    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7170    0.2865    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4808    1.5418    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728    0.2361   -0.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7525   -0.8123    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618   -0.7663   -0.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8652   -2.7617   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3032   -1.0583   -0.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880    0.0701   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7860   -0.0101   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3445   -1.3555   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8897   -3.1242    2.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9490   -1.3362   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0223   -2.3520   -0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1617    2.1333   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6681    1.5607   -1.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0454    1.0938    1.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371    1.8098    2.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396    1.0811    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    0.9332    1.6817 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8276    1.9771    0.0466 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844    2.9190   -0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347    2.5166    1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047   -2.0763   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9200   -1.9270   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9346   -1.6679   -2.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5243   -3.1935   -0.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4547    0.4991    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9819   -2.8062   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586    0.4775   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879    0.3098   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762   -1.6845   -1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982   -3.4137    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215   -2.7415    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699   -1.9194    2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815   -2.7096   -1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5468   -1.1199   -1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3191   -0.4082   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5632   -1.2860    1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4446    0.0577    1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2347   -1.4984    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6511   -2.6837    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2890   -3.1080   -2.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5608   -1.7081   -2.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5889   -0.7964   -2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6896   -1.7981   -0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6659   -0.3067    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4106    1.0181    1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8371    1.9189    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1021    0.9933   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8183    3.5045   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6917    1.9538   -0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6230    2.3052   -2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5653    2.2013    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902    3.8083    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5147    2.9796   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6300    1.7507   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    1.8444    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547    2.8992    2.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412    1.5946    3.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920    1.3163    3.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807    2.1357    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381    1.6357    2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452    0.9036   -1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765    3.4142   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303    3.7498   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592    2.4986   -2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    3.0369    1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    1.7330    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697    3.2849    1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -2.7536   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5995   -2.6209    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5497   -0.7765   -2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9190   -1.4752   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3209   -2.5442   -2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2119   -3.7866   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0     -12.390   5.078   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.056   5.848   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.723   5.078   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.389   5.848   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -8.389   7.388   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -7.055   5.078   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.722   5.848   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.388   5.078   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.388   3.538   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.054   5.848   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.054   7.388   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.388   8.158   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.722   7.388   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.538   8.694   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.261   7.442   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.721   8.158   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.721   9.698   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.054  10.468   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.388   9.698   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.054  12.008   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.721  12.778   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.721  14.318   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.751  15.462   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.656  14.217   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.030  12.810   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.935  11.564   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.467  11.725   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.188  14.377   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.814  15.784   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.346  15.945   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.909  17.030   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.377  16.869   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.535  18.437   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.630  19.683   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.256  21.090   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.351  22.336   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.820  22.175   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.193  20.768   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.099  19.522   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.662  20.607   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.035  19.200   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.496  19.039   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.941  17.954   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.314  16.547   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.217  16.386   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.219  15.301   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.593  13.895   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.939  13.734   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.387  12.008   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.947  12.778   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.387  10.468   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       0.947   9.698   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       0.947   8.158   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.281  10.468   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12    7   14   15                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18   51                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   49                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   46                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   24   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   23   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   21   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   17   52                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

COMPND    HMDB0254036
HETATM    1  C1  UNL     1      13.798   0.137  -0.042  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.495  -0.339   0.594  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.367  -0.162  -0.409  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.093  -0.609   0.184  1.00  0.00           C  
HETATM    5  O1  UNL     1      10.088  -1.149   1.333  1.00  0.00           O  
HETATM    6  O2  UNL     1       8.866  -0.475  -0.437  1.00  0.00           O  
HETATM    7  C5  UNL     1       7.640  -0.900   0.128  1.00  0.00           C  
HETATM    8  C6  UNL     1       6.717   0.287   0.371  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.481   1.542   0.014  1.00  0.00           C  
HETATM   10  O3  UNL     1       5.573   0.236  -0.404  1.00  0.00           O  
HETATM   11  C8  UNL     1       4.753  -0.812   0.035  1.00  0.00           C  
HETATM   12  O4  UNL     1       3.562  -0.766  -0.660  1.00  0.00           O  
HETATM   13  C9  UNL     1       2.462  -0.438   0.104  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.343  -1.436   0.103  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.865  -2.762  -0.370  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.303  -1.058  -0.711  1.00  0.00           O  
HETATM   17  C12 UNL     1      -0.388   0.070  -0.295  1.00  0.00           C  
HETATM   18  O6  UNL     1      -1.438  -0.151   0.486  1.00  0.00           O  
HETATM   19  C13 UNL     1      -2.786  -0.010  -0.025  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.344  -1.355  -0.192  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.932  -2.481   0.669  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.073  -2.514   2.092  1.00  0.00           C  
HETATM   23  O7  UNL     1      -3.890  -3.124   2.778  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.635  -1.603  -0.869  1.00  0.00           C  
HETATM   25  C18 UNL     1      -5.949  -1.336  -0.344  1.00  0.00           C  
HETATM   26  C19 UNL     1      -6.253  -1.056   1.050  1.00  0.00           C  
HETATM   27  C20 UNL     1      -7.022  -2.352  -0.831  1.00  0.00           C  
HETATM   28  O8  UNL     1      -6.426  -3.422  -1.483  1.00  0.00           O  
HETATM   29  C21 UNL     1      -7.961  -1.709  -1.790  1.00  0.00           C  
HETATM   30  C22 UNL     1      -9.121  -1.170  -1.565  1.00  0.00           C  
HETATM   31  C23 UNL     1      -9.889  -0.997  -0.361  1.00  0.00           C  
HETATM   32  C24 UNL     1      -9.908  -0.126   0.596  1.00  0.00           C  
HETATM   33  C25 UNL     1      -9.136   1.090   0.863  1.00  0.00           C  
HETATM   34  C26 UNL     1      -8.558   1.775  -0.378  1.00  0.00           C  
HETATM   35  C27 UNL     1      -9.731   2.423  -1.136  1.00  0.00           C  
HETATM   36  O9  UNL     1      -7.684   2.789  -0.067  1.00  0.00           O  
HETATM   37  C28 UNL     1      -6.448   3.201  -0.330  1.00  0.00           C  
HETATM   38  O10 UNL     1      -6.178   3.980  -1.307  1.00  0.00           O  
HETATM   39  C29 UNL     1      -5.274   2.807   0.481  1.00  0.00           C  
HETATM   40  C30 UNL     1      -4.162   2.133  -0.285  1.00  0.00           C  
HETATM   41  O11 UNL     1      -4.668   1.561  -1.414  1.00  0.00           O  
HETATM   42  C31 UNL     1      -3.361   1.156   0.603  1.00  0.00           C  
HETATM   43  O12 UNL     1      -4.045   1.094   1.764  1.00  0.00           O  
HETATM   44  C32 UNL     1      -3.537   1.810   2.840  1.00  0.00           C  
HETATM   45  C33 UNL     1       0.540   1.081   0.301  1.00  0.00           C  
HETATM   46  O13 UNL     1       0.683   0.933   1.682  1.00  0.00           O  
HETATM   47  C34 UNL     1       1.923   0.944  -0.277  1.00  0.00           C  
HETATM   48  N1  UNL     1       2.828   1.977   0.047  1.00  0.00           N  
HETATM   49  C35 UNL     1       2.984   2.919  -0.983  1.00  0.00           C  
HETATM   50  C36 UNL     1       2.835   2.517   1.342  1.00  0.00           C  
HETATM   51  C37 UNL     1       5.505  -2.076  -0.172  1.00  0.00           C  
HETATM   52  C38 UNL     1       6.920  -1.927  -0.676  1.00  0.00           C  
HETATM   53  C39 UNL     1       6.935  -1.668  -2.163  1.00  0.00           C  
HETATM   54  O14 UNL     1       7.524  -3.194  -0.471  1.00  0.00           O  
HETATM   55  H1  UNL     1      14.455   0.499   0.777  1.00  0.00           H  
HETATM   56  H2  UNL     1      13.587   0.949  -0.773  1.00  0.00           H  
HETATM   57  H3  UNL     1      14.276  -0.741  -0.534  1.00  0.00           H  
HETATM   58  H4  UNL     1      12.563  -1.380   0.957  1.00  0.00           H  
HETATM   59  H5  UNL     1      12.339   0.313   1.491  1.00  0.00           H  
HETATM   60  H6  UNL     1      11.333   0.902  -0.703  1.00  0.00           H  
HETATM   61  H7  UNL     1      11.625  -0.762  -1.330  1.00  0.00           H  
HETATM   62  H8  UNL     1       7.924  -1.364   1.117  1.00  0.00           H  
HETATM   63  H9  UNL     1       6.475   0.334   1.462  1.00  0.00           H  
HETATM   64  H10 UNL     1       8.196   1.812   0.833  1.00  0.00           H  
HETATM   65  H11 UNL     1       8.060   1.460  -0.908  1.00  0.00           H  
HETATM   66  H12 UNL     1       6.798   2.414  -0.091  1.00  0.00           H  
HETATM   67  H13 UNL     1       4.583  -0.577   1.130  1.00  0.00           H  
HETATM   68  H14 UNL     1       2.809  -0.312   1.155  1.00  0.00           H  
HETATM   69  H15 UNL     1       0.917  -1.630   1.123  1.00  0.00           H  
HETATM   70  H16 UNL     1       2.796  -3.033   0.165  1.00  0.00           H  
HETATM   71  H17 UNL     1       1.096  -3.549  -0.070  1.00  0.00           H  
HETATM   72  H18 UNL     1       1.982  -2.806  -1.461  1.00  0.00           H  
HETATM   73  H19 UNL     1      -0.759   0.477  -1.258  1.00  0.00           H  
HETATM   74  H20 UNL     1      -2.488   0.310  -1.044  1.00  0.00           H  
HETATM   75  H21 UNL     1      -2.676  -1.685  -1.143  1.00  0.00           H  
HETATM   76  H22 UNL     1      -3.398  -3.414   0.260  1.00  0.00           H  
HETATM   77  H23 UNL     1      -1.821  -2.741   0.532  1.00  0.00           H  
HETATM   78  H24 UNL     1      -2.370  -1.919   2.710  1.00  0.00           H  
HETATM   79  H25 UNL     1      -4.681  -2.710  -1.218  1.00  0.00           H  
HETATM   80  H26 UNL     1      -4.547  -1.120  -1.919  1.00  0.00           H  
HETATM   81  H27 UNL     1      -6.319  -0.408  -0.907  1.00  0.00           H  
HETATM   82  H28 UNL     1      -5.563  -1.286   1.840  1.00  0.00           H  
HETATM   83  H29 UNL     1      -6.445   0.058   1.152  1.00  0.00           H  
HETATM   84  H30 UNL     1      -7.235  -1.498   1.345  1.00  0.00           H  
HETATM   85  H31 UNL     1      -7.651  -2.684   0.029  1.00  0.00           H  
HETATM   86  H32 UNL     1      -6.289  -3.108  -2.433  1.00  0.00           H  
HETATM   87  H33 UNL     1      -7.561  -1.708  -2.832  1.00  0.00           H  
HETATM   88  H34 UNL     1      -9.589  -0.796  -2.541  1.00  0.00           H  
HETATM   89  H35 UNL     1     -10.690  -1.798  -0.251  1.00  0.00           H  
HETATM   90  H36 UNL     1     -10.666  -0.307   1.428  1.00  0.00           H  
HETATM   91  H37 UNL     1      -8.411   1.018   1.697  1.00  0.00           H  
HETATM   92  H38 UNL     1      -9.837   1.919   1.270  1.00  0.00           H  
HETATM   93  H39 UNL     1      -8.102   0.993  -0.974  1.00  0.00           H  
HETATM   94  H40 UNL     1      -9.818   3.505  -0.927  1.00  0.00           H  
HETATM   95  H41 UNL     1     -10.692   1.954  -0.807  1.00  0.00           H  
HETATM   96  H42 UNL     1      -9.623   2.305  -2.221  1.00  0.00           H  
HETATM   97  H43 UNL     1      -5.565   2.201   1.379  1.00  0.00           H  
HETATM   98  H44 UNL     1      -4.890   3.808   0.891  1.00  0.00           H  
HETATM   99  H45 UNL     1      -3.515   2.980  -0.638  1.00  0.00           H  
HETATM  100  H46 UNL     1      -5.630   1.751  -1.511  1.00  0.00           H  
HETATM  101  H47 UNL     1      -2.480   1.844   0.895  1.00  0.00           H  
HETATM  102  H48 UNL     1      -3.455   2.899   2.663  1.00  0.00           H  
HETATM  103  H49 UNL     1      -4.241   1.595   3.696  1.00  0.00           H  
HETATM  104  H50 UNL     1      -2.592   1.316   3.138  1.00  0.00           H  
HETATM  105  H51 UNL     1       0.181   2.136   0.070  1.00  0.00           H  
HETATM  106  H52 UNL     1       0.138   1.636   2.108  1.00  0.00           H  
HETATM  107  H53 UNL     1       1.845   0.904  -1.409  1.00  0.00           H  
HETATM  108  H54 UNL     1       3.977   3.414  -0.987  1.00  0.00           H  
HETATM  109  H55 UNL     1       2.230   3.750  -0.827  1.00  0.00           H  
HETATM  110  H56 UNL     1       2.859   2.499  -2.012  1.00  0.00           H  
HETATM  111  H57 UNL     1       3.826   3.037   1.488  1.00  0.00           H  
HETATM  112  H58 UNL     1       2.854   1.733   2.159  1.00  0.00           H  
HETATM  113  H59 UNL     1       2.070   3.285   1.551  1.00  0.00           H  
HETATM  114  H60 UNL     1       4.920  -2.754  -0.855  1.00  0.00           H  
HETATM  115  H61 UNL     1       5.599  -2.621   0.807  1.00  0.00           H  
HETATM  116  H62 UNL     1       7.550  -0.776  -2.402  1.00  0.00           H  
HETATM  117  H63 UNL     1       5.919  -1.475  -2.565  1.00  0.00           H  
HETATM  118  H64 UNL     1       7.321  -2.544  -2.706  1.00  0.00           H  
HETATM  119  H65 UNL     1       7.212  -3.787  -1.223  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   58   59
CONECT    3    4   60   61
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   52   62
CONECT    8    9   10   63
CONECT    9   64   65   66
CONECT   10   11
CONECT   11   12   51   67
CONECT   12   13
CONECT   13   14   47   68
CONECT   14   15   16   69
CONECT   15   70   71   72
CONECT   16   17
CONECT   17   18   45   73
CONECT   18   19
CONECT   19   20   42   74
CONECT   20   21   24   75
CONECT   21   22   76   77
CONECT   22   23   23   78
CONECT   24   25   79   80
CONECT   25   26   27   81
CONECT   26   82   83   84
CONECT   27   28   29   85
CONECT   28   86
CONECT   29   30   30   87
CONECT   30   31   88
CONECT   31   32   32   89
CONECT   32   33   90
CONECT   33   34   91   92
CONECT   34   35   36   93
CONECT   35   94   95   96
CONECT   36   37
CONECT   37   38   38   39
CONECT   39   40   97   98
CONECT   40   41   42   99
CONECT   41  100
CONECT   42   43  101
CONECT   43   44
CONECT   44  102  103  104
CONECT   45   46   47  105
CONECT   46  106
CONECT   47   48  107
CONECT   48   49   50
CONECT   49  108  109  110
CONECT   50  111  112  113
CONECT   51   52  114  115
CONECT   52   53   54
CONECT   53  116  117  118
CONECT   54  119
END

HMDB0254036
     RDKit          3D
Leucomycin a5
119121  0  0  0  0  0  0  0  0999 V2000
   13.7981    0.1368   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4945   -0.3385    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3674   -0.1619   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0930   -0.6091    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0878   -1.1492    1.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8660   -0.4748   -0.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6396   -0.8997    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7170    0.2865    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4808    1.5418    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728    0.2361   -0.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7525   -0.8123    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618   -0.7663   -0.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621   -0.4377    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -1.4359    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -2.7617   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3032   -1.0583   -0.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880    0.0701   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377   -0.1508    0.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7860   -0.0101   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3445   -1.3555   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320   -2.4810    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733   -2.5137    2.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8897   -3.1242    2.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6348   -1.6031   -0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9490   -1.3362   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2526   -1.0561    1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0223   -2.3520   -0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4258   -3.4216   -1.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9612   -1.7094   -1.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1209   -1.1696   -1.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8888   -0.9974   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9085   -0.1261    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1356    1.0898    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5575    1.7746   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7306    2.4234   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6839    2.7894   -0.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4477    3.2011   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1780    3.9801   -1.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2737    2.8067    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1617    2.1333   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6681    1.5607   -1.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3615    1.1560    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0454    1.0938    1.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371    1.8098    2.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396    1.0811    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    0.9332    1.6817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229    0.9438   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276    1.9771    0.0466 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844    2.9190   -0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347    2.5166    1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047   -2.0763   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9200   -1.9270   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9346   -1.6679   -2.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5243   -3.1935   -0.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4547    0.4991    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5866    0.9487   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2756   -0.7412   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5625   -1.3805    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3390    0.3128    1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3327    0.9019   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6251   -0.7622   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9236   -1.3635    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749    0.3343    1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.8125    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0605    1.4604   -0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7977    2.4140   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5826   -0.5772    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.3120    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9169   -1.6296    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7958   -3.0326    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957   -3.5487   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -2.8062   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586    0.4775   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879    0.3098   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762   -1.6845   -1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982   -3.4137    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215   -2.7415    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699   -1.9194    2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815   -2.7096   -1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5468   -1.1199   -1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3191   -0.4082   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5632   -1.2860    1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4446    0.0577    1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2347   -1.4984    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6511   -2.6837    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2890   -3.1080   -2.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5608   -1.7081   -2.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5889   -0.7964   -2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6896   -1.7981   -0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6659   -0.3067    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4106    1.0181    1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8371    1.9189    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1021    0.9933   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8183    3.5045   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6917    1.9538   -0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6230    2.3052   -2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5653    2.2013    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902    3.8083    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5147    2.9796   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6300    1.7507   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    1.8444    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547    2.8992    2.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412    1.5946    3.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920    1.3163    3.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807    2.1357    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381    1.6357    2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452    0.9036   -1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765    3.4142   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303    3.7498   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592    2.4986   -2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    3.0369    1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    1.7330    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697    3.2849    1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -2.7536   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5995   -2.6209    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5497   -0.7765   -2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9190   -1.4752   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3209   -2.5442   -2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2119   -3.7866   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Leucomycin a(5)	MeSH
6-[(6-{[4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl butanoic acid	Generator

Chemical Formula

C₃₉H₆₅NO₁₄

Average Molecular Weight

771.942

Monoisotopic Molecular Weight

771.440505777

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C39H65NO14/c1-10-14-29(44)52-37-25(5)50-31(21-39(37,6)47)53-34-24(4)51-38(33(46)32(34)40(7)8)54-35-26(17-18-41)19-22(2)27(42)16-13-11-12-15-23(3)49-30(45)20-28(43)36(35)48-9/h11-13,16,18,22-28,31-38,42-43,46-47H,10,14-15,17,19-21H2,1-9H3

InChI Key

JZVYPSLDMXOITF-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
Macrolide
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Oxane
Alpha-hydrogen aldehyde
Tertiary alcohol
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
1,2-aminoalcohol
Tertiary amine
Lactone
Secondary alcohol
Ether
Oxacycle
Dialkyl ether
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Aldehyde
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Alcohol
Organonitrogen 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	2.71	ALOGPS
logP	2.49	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.68	ChemAxon
pKa (Strongest Basic)	7.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	199.98 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	197.33 m³·mol⁻¹	ChemAxon
Polarizability	82.97 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]+	270.79	30932474
DeepCCS	[M-H]-	268.465	30932474
DeepCCS	[M-2H]-	301.504	30932474
DeepCCS	[M+Na]+	276.531	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	14.963 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.43 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3131.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	138.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	221.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	120.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	509.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	548.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	400.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1341.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	611.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1728.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	388.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	429.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	196.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	193.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Leucomycin a5	CCCC(=O)OC1C(C)OC(CC1(C)O)OC1C(C)OC(OC2C(CC=O)CC(C)C(O)C=CC=CCC(C)OC(=O)CC(O)C2OC)C(O)C1N(C)C	4508.8	Standard polar	33892256
Leucomycin a5	CCCC(=O)OC1C(C)OC(CC1(C)O)OC1C(C)OC(OC2C(CC=O)CC(C)C(O)C=CC=CCC(C)OC(=O)CC(O)C2OC)C(O)C1N(C)C	4318.4	Standard non polar	33892256
Leucomycin a5	CCCC(=O)OC1C(C)OC(CC1(C)O)OC1C(C)OC(OC2C(CC=O)CC(C)C(O)C=CC=CCC(C)OC(=O)CC(O)C2OC)C(O)C1N(C)C	4840.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Leucomycin a5 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucomycin a5 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucomycin a5 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucomycin a5 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucomycin a5 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucomycin a5 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucomycin a5 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucomycin a5 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucomycin a5 GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucomycin a5 GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucomycin a5 10V, Positive-QTOF	splash10-0uki-0000003900-2c287874444c378b909b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucomycin a5 20V, Positive-QTOF	splash10-014i-1001009300-0380f324fc82a13f0c87	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucomycin a5 40V, Positive-QTOF	splash10-0f6y-4509022200-ff4ff2646c8fec9ccc31	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucomycin a5 10V, Negative-QTOF	splash10-0089-0000009700-fa0cd136b1685f3a4e69	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucomycin a5 20V, Negative-QTOF	splash10-053r-5200069300-6452abf71b52a8e431da	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucomycin a5 40V, Negative-QTOF	splash10-0gb9-0009000000-1e3c1c102f8f7baba090	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

73981762

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 Leucomycin a5 (HMDB0254036)

MOL for HMDB0254036 (Leucomycin a5)

3D MOL for HMDB0254036 (Leucomycin a5)

3D SDF for HMDB0254036 (Leucomycin a5)

3D-SDF for HMDB0254036 (Leucomycin a5)

PDB for HMDB0254036 (Leucomycin a5)

3D PDB for HMDB0254036 (Leucomycin a5)

SMILES for HMDB0254036 (Leucomycin a5)

INCHI for HMDB0254036 (Leucomycin a5)

Structure for HMDB0254036 (Leucomycin a5)

3D Structure for HMDB0254036 (Leucomycin a5)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra