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Showing metabocard for Epoxomicin (HMDB0251879)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:31:15 UTC
Update Date2021-09-26 23:04:09 UTC
HMDB IDHMDB0251879
Secondary Accession NumbersNone
Metabolite Identification
Common NameEpoxomicin
DescriptionN-(2-hydroxy-1-{[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}propyl)-2-{[1-hydroxy-3-methyl-2-(N-methylacetamido)pentylidene]amino}-3-methylpentanimidic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on N-(2-hydroxy-1-{[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}propyl)-2-{[1-hydroxy-3-methyl-2-(N-methylacetamido)pentylidene]amino}-3-methylpentanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Epoxomicin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Epoxomicin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251879 (Epoxomicin)


  Mrv1533004191523082D          

 39 39  0  0  0  0            999 V2000
   11.6103   -5.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2825   -4.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3155   -3.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0251879 (Epoxomicin)

HMDB0251879
     RDKit          3D
Epoxomicin
 89 89  0  0  0  0  0  0  0  0999 V2000
   -2.5338    0.3324    3.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1091    0.7889    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817    1.7428    1.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
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 39 89  1  0
M  END
Download

3D SDF for HMDB0251879 (Epoxomicin)


  Mrv1533004191523082D          

 39 39  0  0  0  0            999 V2000
   11.6103   -5.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2825   -4.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4629   -4.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9712   -5.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1351   -3.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3155   -3.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8238   -4.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1516   -5.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0043   -4.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5125   -4.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6930   -4.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8403   -5.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6599   -5.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764   -3.4384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682   -2.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8569   -3.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3651   -4.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5291   -2.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6268   -3.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2990   -2.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4464   -3.1545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9381   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6103   -1.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1020   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7907   -1.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7577   -2.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0855   -3.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2494   -1.9242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0690   -2.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3968   -2.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9050   -3.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2329   -4.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1864   -3.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5607   -1.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2329   -0.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3802   -1.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4294   -2.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1827   -1.2597    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 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
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251879

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)C1(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C28H50N4O7/c1-11-16(5)21(30-27(38)23(17(6)12-2)32(10)19(8)34)25(36)31-22(18(7)33)26(37)29-20(13-15(3)4)24(35)28(9)14-39-28/h15-18,20-23,33H,11-14H2,1-10H3,(H,29,37)(H,30,38)(H,31,36)

> <INCHI_KEY>
DOGIDQKFVLKMLQ-UHFFFAOYSA-N

> <FORMULA>
C28H50N4O7

> <MOLECULAR_WEIGHT>
554.729

> <EXACT_MASS>
554.367949966

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
60.79294829591365

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-hydroxy-1-{[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamoyl}propyl)-3-methyl-2-[3-methyl-2-(N-methylacetamido)pentanamido]pentanamide

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.7708585596666646

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.361151797823261

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.898781524742361

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4629067205946336

> <JCHEM_POLAR_SURFACE_AREA>
157.44

> <JCHEM_REFRACTIVITY>
146.05339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-hydroxy-1-{[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamoyl}propyl)-3-methyl-2-[3-methyl-2-(N-methylacetamido)pentanamido]pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0251879 (Epoxomicin)

HMDB0251879
     RDKit          3D
Epoxomicin
 89 89  0  0  0  0  0  0  0  0999 V2000
   -2.5338    0.3324    3.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9288   -0.9412    3.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278   -1.2520    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   -1.4472    2.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969   -0.2497    1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129   -0.2857    0.3797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091    0.7889    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817    1.7428    1.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4611    0.9718   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7214    0.0775   -1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0874    0.1776   -1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444    0.4862   -2.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049    1.9356   -2.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3551    1.1528    1.0563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7587    2.5459    1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9229    0.1984    1.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6552   -1.2378    1.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6693    0.5492    2.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8498   -0.6184    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746   -1.6576   -0.6694 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    0.1548   -0.1446 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -0.1460   -1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    0.1861   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    1.0069    0.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720   -0.3207   -0.8152 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2006    0.1269   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326    0.5393   -1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -0.4982   -2.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3561   -1.6934   -1.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8899    0.2077   -2.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6423   -0.7952    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921   -1.8690    0.9662 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7245   -0.6768    1.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5594    0.5842    1.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4869   -1.9527    2.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5772   -1.3978    3.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    0.6642   -2.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897    0.2543   -2.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2813    0.4657   -3.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803    0.0561    4.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    0.9539    4.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766    0.9703    3.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785   -1.7826    3.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534   -0.7837    2.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -2.2101    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138   -0.4631    3.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724   -1.9643    1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5785   -2.0957    3.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318    0.7292    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594   -1.1219   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3411    2.0612   -0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4991   -0.9893   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7156   -0.7031   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6022    1.1434   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9671    0.0912   -2.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0128   -0.1746   -3.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034    0.3578   -1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2831    2.6421   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0466    2.2559   -2.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8791    2.0660   -3.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9763    2.6839    2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6767    2.7485    0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9219    3.2547    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7036   -1.8495    2.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6251   -1.3531    1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3518   -1.6889    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761    1.0507    0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552   -1.1963   -1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0628   -1.0005   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697    1.0605    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1418    0.8897   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109    1.3714   -1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739   -0.8673   -2.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885   -2.2909   -2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0623   -1.3891   -0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5857   -2.4194   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0845   -0.2145   -3.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5843    1.2796   -2.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7829    0.2318   -2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0177    1.4822    1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.4310    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9607    0.7431    2.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2109   -2.8990    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5723   -1.8995    2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599    1.7161   -2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610   -0.8742   -3.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689    0.5131   -2.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    0.6867   -3.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9080    0.6506   -4.1014 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  9 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
  5 19  1  0
 19 20  2  0
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 21 22  1  0
 22 23  1  0
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 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 22 37  1  0
 37 38  1  0
 37 39  1  0
 36 33  1  0
  1 40  1  0
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  1 42  1  0
  2 43  1  0
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  4 46  1  0
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  4 48  1  0
  5 49  1  0
  6 50  1  0
  9 51  1  0
 10 52  1  0
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 11 54  1  0
 11 55  1  0
 12 56  1  0
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 35 83  1  0
 35 84  1  0
 37 85  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  0
M  END
Download

PDB for HMDB0251879 (Epoxomicin)

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      21.673  -9.951   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.061  -8.538   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.531  -8.361   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.613  -9.598   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.919  -6.948   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      17.389  -6.772   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      16.471  -8.008   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      17.083  -9.421   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.941  -7.831   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.023  -9.068   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.494  -8.891   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.635 -10.481   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.165 -10.658   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      14.329  -6.418   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      15.247  -5.182   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.800  -6.242   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.882  -7.478   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.188  -4.828   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.837  -5.712   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      19.225  -4.298   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      21.367  -5.888   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      22.284  -4.652   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.673  -3.239   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.590  -2.002   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      20.143  -3.062   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      23.814  -4.828   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      24.426  -6.242   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      24.732  -3.592   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      26.262  -3.769   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.874  -5.182   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.956  -6.418   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.568  -7.831   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.615  -7.175   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.180  -2.532   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      26.568  -1.119   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      28.710  -2.709   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      28.801  -4.246   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      29.149  -1.233   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      30.208  -2.351   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    5   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   36                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   78    0
END
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3D PDB for HMDB0251879 (Epoxomicin)

COMPND    HMDB0251879
HETATM    1  C1  UNL     1      -2.534   0.332   3.992  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.929  -0.941   3.221  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.928  -1.252   2.161  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.568  -1.447   2.766  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.897  -0.250   1.009  1.00  0.00           C  
HETATM    6  N1  UNL     1      -3.213  -0.286   0.380  1.00  0.00           N  
HETATM    7  C6  UNL     1      -4.109   0.789   0.550  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.682   1.743   1.306  1.00  0.00           O  
HETATM    9  C7  UNL     1      -5.461   0.972  -0.018  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.721   0.078  -1.133  1.00  0.00           C  
HETATM   11  C9  UNL     1      -7.087   0.178  -1.758  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.744   0.486  -2.269  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.005   1.936  -2.663  1.00  0.00           C  
HETATM   14  N2  UNL     1      -6.355   1.153   1.056  1.00  0.00           N  
HETATM   15  C12 UNL     1      -6.759   2.546   1.362  1.00  0.00           C  
HETATM   16  C13 UNL     1      -6.923   0.198   1.914  1.00  0.00           C  
HETATM   17  C14 UNL     1      -6.655  -1.238   1.727  1.00  0.00           C  
HETATM   18  O2  UNL     1      -7.669   0.549   2.849  1.00  0.00           O  
HETATM   19  C15 UNL     1      -0.850  -0.618   0.040  1.00  0.00           C  
HETATM   20  O3  UNL     1      -0.975  -1.658  -0.669  1.00  0.00           O  
HETATM   21  N3  UNL     1       0.322   0.155  -0.145  1.00  0.00           N  
HETATM   22  C16 UNL     1       1.408  -0.146  -1.024  1.00  0.00           C  
HETATM   23  C17 UNL     1       2.718   0.186  -0.422  1.00  0.00           C  
HETATM   24  O4  UNL     1       2.693   1.007   0.545  1.00  0.00           O  
HETATM   25  N4  UNL     1       3.972  -0.321  -0.815  1.00  0.00           N  
HETATM   26  C18 UNL     1       5.201   0.127  -0.139  1.00  0.00           C  
HETATM   27  C19 UNL     1       6.233   0.539  -1.094  1.00  0.00           C  
HETATM   28  C20 UNL     1       6.727  -0.498  -2.084  1.00  0.00           C  
HETATM   29  C21 UNL     1       7.356  -1.693  -1.384  1.00  0.00           C  
HETATM   30  C22 UNL     1       7.890   0.208  -2.806  1.00  0.00           C  
HETATM   31  C23 UNL     1       5.642  -0.795   0.892  1.00  0.00           C  
HETATM   32  O5  UNL     1       4.992  -1.869   0.966  1.00  0.00           O  
HETATM   33  C24 UNL     1       6.725  -0.677   1.870  1.00  0.00           C  
HETATM   34  C25 UNL     1       7.559   0.584   1.939  1.00  0.00           C  
HETATM   35  C26 UNL     1       7.487  -1.953   2.152  1.00  0.00           C  
HETATM   36  O6  UNL     1       6.577  -1.398   3.061  1.00  0.00           O  
HETATM   37  C27 UNL     1       1.208   0.664  -2.306  1.00  0.00           C  
HETATM   38  C28 UNL     1      -0.090   0.254  -2.964  1.00  0.00           C  
HETATM   39  O7  UNL     1       2.281   0.466  -3.179  1.00  0.00           O  
HETATM   40  H1  UNL     1      -2.080   0.056   4.977  1.00  0.00           H  
HETATM   41  H2  UNL     1      -3.432   0.954   4.232  1.00  0.00           H  
HETATM   42  H3  UNL     1      -1.877   0.970   3.395  1.00  0.00           H  
HETATM   43  H4  UNL     1      -2.878  -1.783   3.961  1.00  0.00           H  
HETATM   44  H5  UNL     1      -3.953  -0.784   2.860  1.00  0.00           H  
HETATM   45  H6  UNL     1      -2.289  -2.210   1.680  1.00  0.00           H  
HETATM   46  H7  UNL     1      -0.114  -0.463   3.034  1.00  0.00           H  
HETATM   47  H8  UNL     1       0.072  -1.964   1.997  1.00  0.00           H  
HETATM   48  H9  UNL     1      -0.578  -2.096   3.649  1.00  0.00           H  
HETATM   49  H10 UNL     1      -1.732   0.729   1.434  1.00  0.00           H  
HETATM   50  H11 UNL     1      -3.459  -1.122  -0.181  1.00  0.00           H  
HETATM   51  H12 UNL     1      -5.341   2.061  -0.469  1.00  0.00           H  
HETATM   52  H13 UNL     1      -5.499  -0.989  -0.979  1.00  0.00           H  
HETATM   53  H14 UNL     1      -7.716  -0.703  -1.484  1.00  0.00           H  
HETATM   54  H15 UNL     1      -7.602   1.143  -1.576  1.00  0.00           H  
HETATM   55  H16 UNL     1      -6.967   0.091  -2.856  1.00  0.00           H  
HETATM   56  H17 UNL     1      -5.013  -0.175  -3.117  1.00  0.00           H  
HETATM   57  H18 UNL     1      -3.703   0.358  -1.990  1.00  0.00           H  
HETATM   58  H19 UNL     1      -4.283   2.642  -2.184  1.00  0.00           H  
HETATM   59  H20 UNL     1      -6.047   2.256  -2.426  1.00  0.00           H  
HETATM   60  H21 UNL     1      -4.879   2.066  -3.760  1.00  0.00           H  
HETATM   61  H22 UNL     1      -6.976   2.684   2.434  1.00  0.00           H  
HETATM   62  H23 UNL     1      -7.677   2.749   0.781  1.00  0.00           H  
HETATM   63  H24 UNL     1      -5.922   3.255   1.139  1.00  0.00           H  
HETATM   64  H25 UNL     1      -6.704  -1.849   2.651  1.00  0.00           H  
HETATM   65  H26 UNL     1      -5.625  -1.353   1.341  1.00  0.00           H  
HETATM   66  H27 UNL     1      -7.352  -1.689   0.969  1.00  0.00           H  
HETATM   67  H28 UNL     1       0.376   1.051   0.425  1.00  0.00           H  
HETATM   68  H29 UNL     1       1.355  -1.196  -1.324  1.00  0.00           H  
HETATM   69  H30 UNL     1       4.063  -1.001  -1.560  1.00  0.00           H  
HETATM   70  H31 UNL     1       4.870   1.061   0.422  1.00  0.00           H  
HETATM   71  H32 UNL     1       7.142   0.890  -0.572  1.00  0.00           H  
HETATM   72  H33 UNL     1       5.811   1.371  -1.733  1.00  0.00           H  
HETATM   73  H34 UNL     1       5.974  -0.867  -2.775  1.00  0.00           H  
HETATM   74  H35 UNL     1       7.988  -2.291  -2.112  1.00  0.00           H  
HETATM   75  H36 UNL     1       8.062  -1.389  -0.606  1.00  0.00           H  
HETATM   76  H37 UNL     1       6.586  -2.419  -1.063  1.00  0.00           H  
HETATM   77  H38 UNL     1       8.085  -0.215  -3.804  1.00  0.00           H  
HETATM   78  H39 UNL     1       7.584   1.280  -2.954  1.00  0.00           H  
HETATM   79  H40 UNL     1       8.783   0.232  -2.155  1.00  0.00           H  
HETATM   80  H41 UNL     1       7.018   1.482   1.618  1.00  0.00           H  
HETATM   81  H42 UNL     1       8.466   0.431   1.329  1.00  0.00           H  
HETATM   82  H43 UNL     1       7.961   0.743   2.990  1.00  0.00           H  
HETATM   83  H44 UNL     1       7.211  -2.899   1.646  1.00  0.00           H  
HETATM   84  H45 UNL     1       8.572  -1.900   2.431  1.00  0.00           H  
HETATM   85  H46 UNL     1       1.160   1.716  -2.039  1.00  0.00           H  
HETATM   86  H47 UNL     1      -0.061  -0.874  -3.049  1.00  0.00           H  
HETATM   87  H48 UNL     1      -0.969   0.513  -2.359  1.00  0.00           H  
HETATM   88  H49 UNL     1      -0.157   0.687  -3.996  1.00  0.00           H  
HETATM   89  H50 UNL     1       1.908   0.651  -4.101  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   43   44
CONECT    3    4    5   45
CONECT    4   46   47   48
CONECT    5    6   19   49
CONECT    6    7   50
CONECT    7    8    8    9
CONECT    9   10   14   51
CONECT   10   11   12   52
CONECT   11   53   54   55
CONECT   12   13   56   57
CONECT   13   58   59   60
CONECT   14   15   16
CONECT   15   61   62   63
CONECT   16   17   18   18
CONECT   17   64   65   66
CONECT   19   20   20   21
CONECT   21   22   67
CONECT   22   23   37   68
CONECT   23   24   24   25
CONECT   25   26   69
CONECT   26   27   31   70
CONECT   27   28   71   72
CONECT   28   29   30   73
CONECT   29   74   75   76
CONECT   30   77   78   79
CONECT   31   32   32   33
CONECT   33   34   35   36
CONECT   34   80   81   82
CONECT   35   36   83   84
CONECT   37   38   39   85
CONECT   38   86   87   88
CONECT   39   89
END
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SMILES for HMDB0251879 (Epoxomicin)

CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)C1(C)CO1
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INCHI for HMDB0251879 (Epoxomicin)

InChI=1S/C28H50N4O7/c1-11-16(5)21(30-27(38)23(17(6)12-2)32(10)19(8)34)25(36)31-22(18(7)33)26(37)29-20(13-15(3)4)24(35)28(9)14-39-28/h15-18,20-23,33H,11-14H2,1-10H3,(H,29,37)(H,30,38)(H,31,36)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-(2-Hydroxy-1-{[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}propyl)-2-{[1-hydroxy-3-methyl-2-(N-methylacetamido)pentylidene]amino}-3-methylpentanimidateGenerator
Chemical FormulaC28H50N4O7
Average Molecular Weight554.729
Monoisotopic Molecular Weight554.367949966
IUPAC NameN-(2-hydroxy-1-{[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamoyl}propyl)-3-methyl-2-[3-methyl-2-(N-methylacetamido)pentanamido]pentanamide
Traditional NameN-(2-hydroxy-1-{[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamoyl}propyl)-3-methyl-2-[3-methyl-2-(N-methylacetamido)pentanamido]pentanamide
CAS Registry NumberNot Available
SMILES
CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)C1(C)CO1
InChI Identifier
InChI=1S/C28H50N4O7/c1-11-16(5)21(30-27(38)23(17(6)12-2)32(10)19(8)34)25(36)31-22(18(7)33)26(37)29-20(13-15(3)4)24(35)28(9)14-39-28/h15-18,20-23,33H,11-14H2,1-10H3,(H,29,37)(H,30,38)(H,31,36)
InChI KeyDOGIDQKFVLKMLQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Isoleucine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Fatty amide
  • Fatty acyl
  • N-acyl-amine
  • Acetamide
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Ketone
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Dialkyl ether
  • Oxirane
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Alcohol
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.14ALOGPS
logP1.77ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)11.9ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area157.44 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity146.05 m³·mol⁻¹ChemAxon
Polarizability60.79 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+231.4630932474
DeepCCS[M-H]-229.06530932474
DeepCCS[M-2H]-261.94930932474
DeepCCS[M+Na]+237.37330932474
AllCCS[M+H]+234.832859911
AllCCS[M+H-H2O]+233.932859911
AllCCS[M+NH4]+235.732859911
AllCCS[M+Na]+235.932859911
AllCCS[M-H]-230.732859911
AllCCS[M+Na-2H]-233.732859911
AllCCS[M+HCOO]-237.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
EpoxomicinCCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)C1(C)CO13679.8Standard polar33892256
EpoxomicinCCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)C1(C)CO12631.2Standard non polar33892256
EpoxomicinCCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)C1(C)CO13394.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Epoxomicin,2TMS,isomer #1CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)C(C)O[Si](C)(C)C3430.0Semi standard non polar33892256
Epoxomicin,2TMS,isomer #1CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)C(C)O[Si](C)(C)C3365.2Standard non polar33892256
Epoxomicin,2TMS,isomer #1CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)C(C)O[Si](C)(C)C4629.7Standard polar33892256
Epoxomicin,2TMS,isomer #10CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C)C(C)O)[Si](C)(C)C3344.9Semi standard non polar33892256
Epoxomicin,2TMS,isomer #10CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C)C(C)O)[Si](C)(C)C3470.2Standard non polar33892256
Epoxomicin,2TMS,isomer #10CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C)C(C)O)[Si](C)(C)C4487.8Standard polar33892256
Epoxomicin,2TMS,isomer #2CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)NC(CC(C)C)C(=O)C1(C)CO1)C(C)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O3344.1Semi standard non polar33892256
Epoxomicin,2TMS,isomer #2CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)NC(CC(C)C)C(=O)C1(C)CO1)C(C)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O3450.0Standard non polar33892256
Epoxomicin,2TMS,isomer #2CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)NC(CC(C)C)C(=O)C1(C)CO1)C(C)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O4435.2Standard polar33892256
Epoxomicin,2TMS,isomer #3CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)NC(CC(C)C)C(=O)C1(C)CO1)C(C)O[Si](C)(C)C)[Si](C)(C)C3376.7Semi standard non polar33892256
Epoxomicin,2TMS,isomer #3CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)NC(CC(C)C)C(=O)C1(C)CO1)C(C)O[Si](C)(C)C)[Si](C)(C)C3475.0Standard non polar33892256
Epoxomicin,2TMS,isomer #3CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)NC(CC(C)C)C(=O)C1(C)CO1)C(C)O[Si](C)(C)C)[Si](C)(C)C4451.1Standard polar33892256
Epoxomicin,2TMS,isomer #4CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C)C(C)O[Si](C)(C)C3400.1Semi standard non polar33892256
Epoxomicin,2TMS,isomer #4CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C)C(C)O[Si](C)(C)C3436.0Standard non polar33892256
Epoxomicin,2TMS,isomer #4CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C)C(C)O[Si](C)(C)C4466.3Standard polar33892256
Epoxomicin,2TMS,isomer #5CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)C(C)O)C(C)CC)[Si](C)(C)C)N(C)C(C)=O3376.1Semi standard non polar33892256
Epoxomicin,2TMS,isomer #5CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)C(C)O)C(C)CC)[Si](C)(C)C)N(C)C(C)=O3363.4Standard non polar33892256
Epoxomicin,2TMS,isomer #5CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)C(C)O)C(C)CC)[Si](C)(C)C)N(C)C(C)=O4639.6Standard polar33892256
Epoxomicin,2TMS,isomer #6CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)C(C)O)[Si](C)(C)C3410.3Semi standard non polar33892256
Epoxomicin,2TMS,isomer #6CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)C(C)O)[Si](C)(C)C3409.0Standard non polar33892256
Epoxomicin,2TMS,isomer #6CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)C(C)O)[Si](C)(C)C4629.7Standard polar33892256
Epoxomicin,2TMS,isomer #7CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)[Si](C)(C)C)C(C)O3401.5Semi standard non polar33892256
Epoxomicin,2TMS,isomer #7CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)[Si](C)(C)C)C(C)O3368.5Standard non polar33892256
Epoxomicin,2TMS,isomer #7CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)[Si](C)(C)C)C(C)O4617.4Standard polar33892256
Epoxomicin,2TMS,isomer #8CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)NC(CC(C)C)C(=O)C1(C)CO1)C(C)O)[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O3308.5Semi standard non polar33892256
Epoxomicin,2TMS,isomer #8CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)NC(CC(C)C)C(=O)C1(C)CO1)C(C)O)[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O3491.6Standard non polar33892256
Epoxomicin,2TMS,isomer #8CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)NC(CC(C)C)C(=O)C1(C)CO1)C(C)O)[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O4455.6Standard polar33892256
Epoxomicin,2TMS,isomer #9CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C)C(C)O)C(C)CC)[Si](C)(C)C)N(C)C(C)=O3322.0Semi standard non polar33892256
Epoxomicin,2TMS,isomer #9CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C)C(C)O)C(C)CC)[Si](C)(C)C)N(C)C(C)=O3450.5Standard non polar33892256
Epoxomicin,2TMS,isomer #9CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C)C(C)O)C(C)CC)[Si](C)(C)C)N(C)C(C)=O4492.9Standard polar33892256
Epoxomicin,3TMS,isomer #1CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)C(C)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O3405.3Semi standard non polar33892256
Epoxomicin,3TMS,isomer #1CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)C(C)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O3416.7Standard non polar33892256
Epoxomicin,3TMS,isomer #1CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)C(C)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O4306.1Standard polar33892256
Epoxomicin,3TMS,isomer #10CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C)C(C)O)[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O3354.1Semi standard non polar33892256
Epoxomicin,3TMS,isomer #10CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C)C(C)O)[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O3564.2Standard non polar33892256
Epoxomicin,3TMS,isomer #10CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C)C(C)O)[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O4172.5Standard polar33892256
Epoxomicin,3TMS,isomer #2CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)C(C)O[Si](C)(C)C)[Si](C)(C)C3442.8Semi standard non polar33892256
Epoxomicin,3TMS,isomer #2CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)C(C)O[Si](C)(C)C)[Si](C)(C)C3451.1Standard non polar33892256
Epoxomicin,3TMS,isomer #2CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)C(C)O[Si](C)(C)C)[Si](C)(C)C4318.1Standard polar33892256
Epoxomicin,3TMS,isomer #3CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)[Si](C)(C)C)C(C)O[Si](C)(C)C3418.8Semi standard non polar33892256
Epoxomicin,3TMS,isomer #3CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)[Si](C)(C)C)C(C)O[Si](C)(C)C3419.9Standard non polar33892256
Epoxomicin,3TMS,isomer #3CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)[Si](C)(C)C)C(C)O[Si](C)(C)C4268.6Standard polar33892256
Epoxomicin,3TMS,isomer #4CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)NC(CC(C)C)C(=O)C1(C)CO1)C(C)O[Si](C)(C)C)[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O3350.4Semi standard non polar33892256
Epoxomicin,3TMS,isomer #4CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)NC(CC(C)C)C(=O)C1(C)CO1)C(C)O[Si](C)(C)C)[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O3562.5Standard non polar33892256
Epoxomicin,3TMS,isomer #4CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)NC(CC(C)C)C(=O)C1(C)CO1)C(C)O[Si](C)(C)C)[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O4099.5Standard polar33892256
Epoxomicin,3TMS,isomer #5CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C)C(C)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O3368.9Semi standard non polar33892256
Epoxomicin,3TMS,isomer #5CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C)C(C)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O3522.7Standard non polar33892256
Epoxomicin,3TMS,isomer #5CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C)C(C)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O4119.0Standard polar33892256
Epoxomicin,3TMS,isomer #6CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C3401.1Semi standard non polar33892256
Epoxomicin,3TMS,isomer #6CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C3539.8Standard non polar33892256
Epoxomicin,3TMS,isomer #6CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C4133.1Standard polar33892256
Epoxomicin,3TMS,isomer #7CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)C(C)O)[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O3392.3Semi standard non polar33892256
Epoxomicin,3TMS,isomer #7CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)C(C)O)[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O3474.6Standard non polar33892256
Epoxomicin,3TMS,isomer #7CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)C(C)O)[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O4330.4Standard polar33892256
Epoxomicin,3TMS,isomer #8CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)[Si](C)(C)C)C(C)O)C(C)CC)[Si](C)(C)C)N(C)C(C)=O3366.8Semi standard non polar33892256
Epoxomicin,3TMS,isomer #8CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)[Si](C)(C)C)C(C)O)C(C)CC)[Si](C)(C)C)N(C)C(C)=O3439.0Standard non polar33892256
Epoxomicin,3TMS,isomer #8CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)[Si](C)(C)C)C(C)O)C(C)CC)[Si](C)(C)C)N(C)C(C)=O4294.7Standard polar33892256
Epoxomicin,3TMS,isomer #9CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)[Si](C)(C)C)C(C)O)[Si](C)(C)C3381.1Semi standard non polar33892256
Epoxomicin,3TMS,isomer #9CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)[Si](C)(C)C)C(C)O)[Si](C)(C)C3464.5Standard non polar33892256
Epoxomicin,3TMS,isomer #9CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)[Si](C)(C)C)C(C)O)[Si](C)(C)C4298.1Standard polar33892256
Epoxomicin,4TMS,isomer #1CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)C(C)O[Si](C)(C)C)[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O3426.7Semi standard non polar33892256
Epoxomicin,4TMS,isomer #1CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)C(C)O[Si](C)(C)C)[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O3518.9Standard non polar33892256
Epoxomicin,4TMS,isomer #1CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)C(C)O[Si](C)(C)C)[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O4037.8Standard polar33892256
Epoxomicin,4TMS,isomer #2CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)[Si](C)(C)C)C(C)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O3404.5Semi standard non polar33892256
Epoxomicin,4TMS,isomer #2CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)[Si](C)(C)C)C(C)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O3490.5Standard non polar33892256
Epoxomicin,4TMS,isomer #2CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)[Si](C)(C)C)C(C)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O3989.5Standard polar33892256
Epoxomicin,4TMS,isomer #3CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C3444.3Semi standard non polar33892256
Epoxomicin,4TMS,isomer #3CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C3508.7Standard non polar33892256
Epoxomicin,4TMS,isomer #3CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C3999.1Standard polar33892256
Epoxomicin,4TMS,isomer #4CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O3427.9Semi standard non polar33892256
Epoxomicin,4TMS,isomer #4CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O3632.4Standard non polar33892256
Epoxomicin,4TMS,isomer #4CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O3860.2Standard polar33892256
Epoxomicin,4TMS,isomer #5CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)[Si](C)(C)C)C(C)O)[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O3392.6Semi standard non polar33892256
Epoxomicin,4TMS,isomer #5CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)[Si](C)(C)C)C(C)O)[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O3549.3Standard non polar33892256
Epoxomicin,4TMS,isomer #5CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C)C1(C)CO1)[Si](C)(C)C)C(C)O)[Si](C)(C)C)C(C)CC)[Si](C)(C)C)N(C)C(C)=O4041.9Standard polar33892256
Epoxomicin,2TBDMS,isomer #1CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1)C(C)O[Si](C)(C)C(C)(C)C3936.3Semi standard non polar33892256
Epoxomicin,2TBDMS,isomer #1CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1)C(C)O[Si](C)(C)C(C)(C)C3664.7Standard non polar33892256
Epoxomicin,2TBDMS,isomer #1CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1)C(C)O[Si](C)(C)C(C)(C)C4674.4Standard polar33892256
Epoxomicin,2TBDMS,isomer #10CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C(C)(C)C)C(C)O)[Si](C)(C)C(C)(C)C3915.7Semi standard non polar33892256
Epoxomicin,2TBDMS,isomer #10CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C(C)(C)C)C(C)O)[Si](C)(C)C(C)(C)C3797.4Standard non polar33892256
Epoxomicin,2TBDMS,isomer #10CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C(C)(C)C)C(C)O)[Si](C)(C)C(C)(C)C4535.4Standard polar33892256
Epoxomicin,2TBDMS,isomer #2CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)NC(CC(C)C)C(=O)C1(C)CO1)C(C)O[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C)N(C)C(C)=O3884.5Semi standard non polar33892256
Epoxomicin,2TBDMS,isomer #2CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)NC(CC(C)C)C(=O)C1(C)CO1)C(C)O[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C)N(C)C(C)=O3778.8Standard non polar33892256
Epoxomicin,2TBDMS,isomer #2CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)NC(CC(C)C)C(=O)C1(C)CO1)C(C)O[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C)N(C)C(C)=O4482.2Standard polar33892256
Epoxomicin,2TBDMS,isomer #3CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)NC(CC(C)C)C(=O)C1(C)CO1)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3926.7Semi standard non polar33892256
Epoxomicin,2TBDMS,isomer #3CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)NC(CC(C)C)C(=O)C1(C)CO1)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3805.8Standard non polar33892256
Epoxomicin,2TBDMS,isomer #3CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)NC(CC(C)C)C(=O)C1(C)CO1)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4488.5Standard polar33892256
Epoxomicin,2TBDMS,isomer #4CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C3933.9Semi standard non polar33892256
Epoxomicin,2TBDMS,isomer #4CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C3766.3Standard non polar33892256
Epoxomicin,2TBDMS,isomer #4CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C4512.0Standard polar33892256
Epoxomicin,2TBDMS,isomer #5CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1)C(C)O)C(C)CC)[Si](C)(C)C(C)(C)C)N(C)C(C)=O3893.3Semi standard non polar33892256
Epoxomicin,2TBDMS,isomer #5CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1)C(C)O)C(C)CC)[Si](C)(C)C(C)(C)C)N(C)C(C)=O3667.0Standard non polar33892256
Epoxomicin,2TBDMS,isomer #5CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1)C(C)O)C(C)CC)[Si](C)(C)C(C)(C)C)N(C)C(C)=O4671.7Standard polar33892256
Epoxomicin,2TBDMS,isomer #6CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1)C(C)O)[Si](C)(C)C(C)(C)C3934.3Semi standard non polar33892256
Epoxomicin,2TBDMS,isomer #6CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1)C(C)O)[Si](C)(C)C(C)(C)C3701.1Standard non polar33892256
Epoxomicin,2TBDMS,isomer #6CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1)C(C)O)[Si](C)(C)C(C)(C)C4666.9Standard polar33892256
Epoxomicin,2TBDMS,isomer #7CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1)[Si](C)(C)C(C)(C)C)C(C)O3913.4Semi standard non polar33892256
Epoxomicin,2TBDMS,isomer #7CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1)[Si](C)(C)C(C)(C)C)C(C)O3670.4Standard non polar33892256
Epoxomicin,2TBDMS,isomer #7CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1)[Si](C)(C)C(C)(C)C)C(C)O4636.2Standard polar33892256
Epoxomicin,2TBDMS,isomer #8CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)NC(CC(C)C)C(=O)C1(C)CO1)C(C)O)[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C)N(C)C(C)=O3866.0Semi standard non polar33892256
Epoxomicin,2TBDMS,isomer #8CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)NC(CC(C)C)C(=O)C1(C)CO1)C(C)O)[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C)N(C)C(C)=O3821.5Standard non polar33892256
Epoxomicin,2TBDMS,isomer #8CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)NC(CC(C)C)C(=O)C1(C)CO1)C(C)O)[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C)N(C)C(C)=O4502.8Standard polar33892256
Epoxomicin,2TBDMS,isomer #9CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C(C)(C)C)C(C)O)C(C)CC)[Si](C)(C)C(C)(C)C)N(C)C(C)=O3900.5Semi standard non polar33892256
Epoxomicin,2TBDMS,isomer #9CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C(C)(C)C)C(C)O)C(C)CC)[Si](C)(C)C(C)(C)C)N(C)C(C)=O3777.1Standard non polar33892256
Epoxomicin,2TBDMS,isomer #9CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C(C)(C)C)C(C)O)C(C)CC)[Si](C)(C)C(C)(C)C)N(C)C(C)=O4524.1Standard polar33892256
Epoxomicin,3TBDMS,isomer #1CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1)C(C)O[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C)N(C)C(C)=O4122.7Semi standard non polar33892256
Epoxomicin,3TBDMS,isomer #1CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1)C(C)O[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C)N(C)C(C)=O3865.2Standard non polar33892256
Epoxomicin,3TBDMS,isomer #1CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1)C(C)O[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C)N(C)C(C)=O4427.9Standard polar33892256
Epoxomicin,3TBDMS,isomer #10CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C(C)(C)C)C(C)O)[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C)N(C)C(C)=O4121.3Semi standard non polar33892256
Epoxomicin,3TBDMS,isomer #10CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C(C)(C)C)C(C)O)[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C)N(C)C(C)=O4043.7Standard non polar33892256
Epoxomicin,3TBDMS,isomer #10CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C(C)(C)C)C(C)O)[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C)N(C)C(C)=O4308.4Standard polar33892256
Epoxomicin,3TBDMS,isomer #2CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4161.2Semi standard non polar33892256
Epoxomicin,3TBDMS,isomer #2CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3894.0Standard non polar33892256
Epoxomicin,3TBDMS,isomer #2CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4429.0Standard polar33892256
Epoxomicin,3TBDMS,isomer #3CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1)[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C4101.2Semi standard non polar33892256
Epoxomicin,3TBDMS,isomer #3CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1)[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C3868.3Standard non polar33892256
Epoxomicin,3TBDMS,isomer #3CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1)[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C4382.6Standard polar33892256
Epoxomicin,3TBDMS,isomer #4CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)NC(CC(C)C)C(=O)C1(C)CO1)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C)N(C)C(C)=O4106.1Semi standard non polar33892256
Epoxomicin,3TBDMS,isomer #4CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)NC(CC(C)C)C(=O)C1(C)CO1)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C)N(C)C(C)=O4043.8Standard non polar33892256
Epoxomicin,3TBDMS,isomer #4CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)NC(CC(C)C)C(=O)C1(C)CO1)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C)N(C)C(C)=O4247.3Standard polar33892256
Epoxomicin,3TBDMS,isomer #5CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C)N(C)C(C)=O4122.7Semi standard non polar33892256
Epoxomicin,3TBDMS,isomer #5CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C)N(C)C(C)=O3997.1Standard non polar33892256
Epoxomicin,3TBDMS,isomer #5CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C)N(C)C(C)=O4256.8Standard polar33892256
Epoxomicin,3TBDMS,isomer #6CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4142.9Semi standard non polar33892256
Epoxomicin,3TBDMS,isomer #6CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4019.5Standard non polar33892256
Epoxomicin,3TBDMS,isomer #6CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4270.2Standard polar33892256
Epoxomicin,3TBDMS,isomer #7CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1)C(C)O)[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C)N(C)C(C)=O4097.9Semi standard non polar33892256
Epoxomicin,3TBDMS,isomer #7CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1)C(C)O)[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C)N(C)C(C)=O3919.6Standard non polar33892256
Epoxomicin,3TBDMS,isomer #7CCC(C)C(C(=O)N(C(C(=O)N(C(C(=O)NC(CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1)C(C)O)[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C)N(C)C(C)=O4451.6Standard polar33892256
Epoxomicin,3TBDMS,isomer #8CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1)[Si](C)(C)C(C)(C)C)C(C)O)C(C)CC)[Si](C)(C)C(C)(C)C)N(C)C(C)=O4075.4Semi standard non polar33892256
Epoxomicin,3TBDMS,isomer #8CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1)[Si](C)(C)C(C)(C)C)C(C)O)C(C)CC)[Si](C)(C)C(C)(C)C)N(C)C(C)=O3892.7Standard non polar33892256
Epoxomicin,3TBDMS,isomer #8CCC(C)C(C(=O)N(C(C(=O)NC(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1)[Si](C)(C)C(C)(C)C)C(C)O)C(C)CC)[Si](C)(C)C(C)(C)C)N(C)C(C)=O4400.2Standard polar33892256
Epoxomicin,3TBDMS,isomer #9CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1)[Si](C)(C)C(C)(C)C)C(C)O)[Si](C)(C)C(C)(C)C4084.0Semi standard non polar33892256
Epoxomicin,3TBDMS,isomer #9CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1)[Si](C)(C)C(C)(C)C)C(C)O)[Si](C)(C)C(C)(C)C3916.4Standard non polar33892256
Epoxomicin,3TBDMS,isomer #9CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)N(C(C(=O)N(C(CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1)[Si](C)(C)C(C)(C)C)C(C)O)[Si](C)(C)C(C)(C)C4410.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Epoxomicin GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Epoxomicin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Epoxomicin GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Epoxomicin GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Epoxomicin GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Epoxomicin GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Epoxomicin GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Epoxomicin GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Epoxomicin GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Epoxomicin GC-MS (TBDMS_1_5) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxomicin 10V, Positive-QTOFsplash10-0a4i-0840290000-b9149c23b166ddcd6bc92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxomicin 20V, Positive-QTOFsplash10-0zmi-7950010000-42b7bb3024842e63e1da2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxomicin 40V, Positive-QTOFsplash10-0r2i-8900000000-221a6e53b9095ec453372021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxomicin 10V, Negative-QTOFsplash10-0w29-1203490000-183d0d7e3882edae70eb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxomicin 20V, Negative-QTOFsplash10-0006-4915130000-58169cf014130b6f67702021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxomicin 40V, Negative-QTOFsplash10-03di-3910000000-30f67a6d9cc088a49e412021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8091317
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9915668
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]