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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:59:41 UTC

Update Date

2021-09-26 23:07:40 UTC

HMDB ID

HMDB0254002

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lefamulin

Description

Lefamulin belongs to the class of organic compounds known as pleuromutilin and derivatives. These are mutilins with a hydroxyacetate derivative attached to the C8 carbon atom of the cyclopenta[8]annulene moiety. Based on a literature review a significant number of articles have been published on Lefamulin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lefamulin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lefamulin 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

  Mrv1652309112115002D          

 35 38  0  0  0  0            999 V2000
    0.5905    1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332    0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5683   -0.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804   -1.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307    0.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262    0.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121   -0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017    0.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735   -1.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192   -1.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367   -2.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940   -2.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1053   -1.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629   -0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370   -1.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419    1.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264    1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    2.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    1.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243    1.2617    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5377    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3666   -0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9800   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7645   -0.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9356    0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222    0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4932    1.7724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3779   -0.9451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    1.1996    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
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5 10  1  0  0  0  0
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  2 11  1  0  0  0  0
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 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 26 27  1  0  0  0  0
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 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
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  1  0  0  0  0
 11 35  1  0  0  0  0
M  END

HMDB0254002
     RDKit          3D
Lefamulin
 80 83  0  0  0  0  0  0  0  0999 V2000
   -0.9423   -3.8543    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -2.8308    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382   -2.2002   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3321   -3.3364   -1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352   -1.1511   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697   -0.1023   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920    0.2130   -0.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -0.2125    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015   -0.9073    1.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439    0.1119   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -0.5957    1.2142 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817   -0.2224    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9049    1.2701    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790    1.6767    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667    0.4838    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4019    0.9583   -0.3110 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5614   -0.5271   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513   -0.5747   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4571    0.3471   -1.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660    1.1315   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767    2.1597   -1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    1.7694    1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877    0.9413    2.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1304    2.3279    1.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407    1.2278    1.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1700    0.4856    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5044    0.8721   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2212    2.1148   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1690    1.0095   -0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6012   -1.3328    1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7840   -1.8765   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3780   -1.5997   -1.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169   -4.3414    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0304   -2.4981    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4347    0.0413    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2876    0.8983   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1469    0.2329   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9319   -1.5327   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7290   -1.5920   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0024    0.4258   -2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2220    3.1802   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    2.6963    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8875    0.5378    2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8403    0.0921   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9344   -2.2994   -2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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  6  7  1  0
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  8  9  2  0
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  6 20  1  0
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 34  3  1  0
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 31 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 33 78  1  0
 34 79  1  0
 35 80  1  0
M  END

  Mrv1652309112115002D          

 35 38  0  0  0  0            999 V2000
    0.5905    1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332    0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5683   -0.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804   -1.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307    0.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262    0.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121   -0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6975    2.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3779   -0.9451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 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
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  1  0  0  0  0
 11 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254002

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC23CCC(=O)C2C1(C)C(CC(C)(C=C)C(O)C3C)OC(=O)CSC1CCC(N)CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H45NO5S/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3

> <INCHI_KEY>
KPVIXBKIJXZQJX-UHFFFAOYSA-N

> <FORMULA>
C28H45NO5S

> <MOLECULAR_WEIGHT>
507.73

> <EXACT_MASS>
507.301844727

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
56.78711802145476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0^{1,8}]tetradecan-6-yl 2-[(4-amino-2-hydroxycyclohexyl)sulfanyl]acetate

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.901315491999999

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.799872955080858

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.187232443309643

> <JCHEM_PKA_STRONGEST_BASIC>
10.076116167160597

> <JCHEM_POLAR_SURFACE_AREA>
109.85

> <JCHEM_REFRACTIVITY>
138.8551

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0^{1,8}]tetradecan-6-yl [(4-amino-2-hydroxycyclohexyl)sulfanyl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254002
     RDKit          3D
Lefamulin
 80 83  0  0  0  0  0  0  0  0999 V2000
   -0.9423   -3.8543    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -2.8308    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382   -2.2002   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3321   -3.3364   -1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352   -1.1511   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697   -0.1023   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920    0.2130   -0.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -0.2125    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015   -0.9073    1.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439    0.1119   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -0.5957    1.2142 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817   -0.2224    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9049    1.2701    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790    1.6767    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667    0.4838    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4019    0.9583   -0.3110 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5614   -0.5271   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513   -0.5747   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4571    0.3471   -1.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660    1.1315   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767    2.1597   -1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    1.7694    1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877    0.9413    2.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1304    2.3279    1.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407    1.2278    1.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1700    0.4856    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5044    0.8721   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2212    2.1148   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7403    2.2630   -1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2676    3.2937   -1.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690    1.0095   -0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713   -0.9512    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012   -1.3328    1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7840   -1.8765   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3780   -1.5997   -1.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169   -4.3414    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -4.2249   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0304   -2.4981    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553   -3.0627   -2.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319   -3.3336   -2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451   -4.2999   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801   -1.7682   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873   -0.8210   -2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461   -0.6442    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -0.2431   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325    1.2282    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3711   -0.7653    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607    1.7602    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088    1.6007    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2318    2.3460   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7620    2.2685    1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4347    0.0413    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2876    0.8983   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1469    0.2329   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8514   -0.3906   -1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9319   -1.5327   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7290   -1.5920   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0024    0.4258   -2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    2.0165   -0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637    2.0449   -2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220    3.1802   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    2.6963    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808   -0.0642    2.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799    1.4696    3.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750    1.0377    2.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0156    2.6404    2.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028    3.2406    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263    1.6631    1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875    0.5378    2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8403    0.0921   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702    1.1133    0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5874    2.0420   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6975    3.0218   -0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193    0.3464   -1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5524   -1.1759    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0403   -0.5481    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5729   -2.2563    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2016   -1.5842    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451   -2.8810   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9344   -2.2994   -2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 26 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  3  1  0
 18 12  1  0
 31 20  1  0
 31 26  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
 10 45  1  0
 10 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 33 78  1  0
 34 79  1  0
 35 80  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.102   2.465   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.555   0.993   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.494   0.076   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.061  -1.420   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.577  -2.034   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.037  -2.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.519  -0.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.737   0.312   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.796   1.531   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.009  -0.556   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.177   0.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.799   0.925   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.164   0.077   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.464  -1.454   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.551  -2.719   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.956  -2.918   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.615  -4.420   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.335  -4.044   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.663  -2.420   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.957  -1.079   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.029  -2.185   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.118   2.432   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.583   2.908   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.902   4.415   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.728   1.878   0.000  0.00  0.00           C+0
HETATM   26  S   UNK     0       9.192   2.355   0.000  0.00  0.00           S+0
HETATM   27  C   UNK     0      10.337   1.325   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.018  -0.181   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.163  -1.211   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.627  -0.734   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.946   0.772   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.801   1.802   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.121   3.308   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      13.772  -1.764   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       3.208   2.239   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10   16                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    5   11                                                  
CONECT   11   10    2   12   35                                             
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19   20                                             
CONECT   15   14   16   18                                                  
CONECT   16   15    5   17                                                  
CONECT   17   16                                                            
CONECT   18   15                                                            
CONECT   19   14                                                            
CONECT   20   14   21                                                       
CONECT   21   20                                                            
CONECT   22   12   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32                                                            
CONECT   34   30                                                            
CONECT   35   11                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0254002
HETATM    1  C1  UNL     1      -0.942  -3.854   0.521  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.785  -2.831   0.578  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.338  -2.200  -0.649  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.332  -3.336  -1.699  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.435  -1.151  -1.192  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.970  -0.102  -0.217  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.392   0.213  -0.514  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.425  -0.212   0.285  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.201  -0.907   1.314  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.844   0.112  -0.008  1.00  0.00           C  
HETATM   11  S1  UNL     1       3.949  -0.596   1.214  1.00  0.00           S  
HETATM   12  C9  UNL     1       5.682  -0.222   0.865  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.905   1.270   1.017  1.00  0.00           C  
HETATM   14  C11 UNL     1       7.279   1.677   0.535  1.00  0.00           C  
HETATM   15  C12 UNL     1       8.167   0.484   0.283  1.00  0.00           C  
HETATM   16  N1  UNL     1       9.402   0.958  -0.311  1.00  0.00           N  
HETATM   17  C13 UNL     1       7.561  -0.527  -0.649  1.00  0.00           C  
HETATM   18  C14 UNL     1       6.051  -0.575  -0.563  1.00  0.00           C  
HETATM   19  O3  UNL     1       5.457   0.347  -1.420  1.00  0.00           O  
HETATM   20  C15 UNL     1      -1.766   1.132  -0.096  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.077   2.160  -1.023  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.764   1.769   1.265  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.288   0.941   2.402  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.130   2.328   1.648  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.141   1.228   1.634  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.170   0.486   0.317  1.00  0.00           C  
HETATM   27  C22 UNL     1      -5.504   0.872  -0.341  1.00  0.00           C  
HETATM   28  C23 UNL     1      -5.221   2.115  -1.111  1.00  0.00           C  
HETATM   29  C24 UNL     1      -3.740   2.263  -1.175  1.00  0.00           C  
HETATM   30  O4  UNL     1      -3.268   3.294  -1.608  1.00  0.00           O  
HETATM   31  C25 UNL     1      -3.169   1.009  -0.650  1.00  0.00           C  
HETATM   32  C26 UNL     1      -4.171  -0.951   0.583  1.00  0.00           C  
HETATM   33  C27 UNL     1      -5.601  -1.333   1.016  1.00  0.00           C  
HETATM   34  C28 UNL     1      -3.784  -1.876  -0.507  1.00  0.00           C  
HETATM   35  O5  UNL     1      -4.378  -1.600  -1.729  1.00  0.00           O  
HETATM   36  H1  UNL     1      -0.517  -4.341   1.385  1.00  0.00           H  
HETATM   37  H2  UNL     1      -0.664  -4.225  -0.454  1.00  0.00           H  
HETATM   38  H3  UNL     1      -2.030  -2.498   1.592  1.00  0.00           H  
HETATM   39  H4  UNL     1      -3.055  -3.063  -2.494  1.00  0.00           H  
HETATM   40  H5  UNL     1      -1.332  -3.334  -2.151  1.00  0.00           H  
HETATM   41  H6  UNL     1      -2.545  -4.300  -1.237  1.00  0.00           H  
HETATM   42  H7  UNL     1      -0.480  -1.768  -1.370  1.00  0.00           H  
HETATM   43  H8  UNL     1      -1.687  -0.821  -2.188  1.00  0.00           H  
HETATM   44  H9  UNL     1      -0.946  -0.644   0.751  1.00  0.00           H  
HETATM   45  H10 UNL     1       3.054  -0.243  -1.042  1.00  0.00           H  
HETATM   46  H11 UNL     1       2.932   1.228   0.032  1.00  0.00           H  
HETATM   47  H12 UNL     1       6.371  -0.765   1.534  1.00  0.00           H  
HETATM   48  H13 UNL     1       5.161   1.760   0.335  1.00  0.00           H  
HETATM   49  H14 UNL     1       5.709   1.601   2.060  1.00  0.00           H  
HETATM   50  H15 UNL     1       7.232   2.346  -0.346  1.00  0.00           H  
HETATM   51  H16 UNL     1       7.762   2.268   1.346  1.00  0.00           H  
HETATM   52  H17 UNL     1       8.435   0.041   1.282  1.00  0.00           H  
HETATM   53  H18 UNL     1       9.288   0.898  -1.347  1.00  0.00           H  
HETATM   54  H19 UNL     1      10.147   0.233  -0.087  1.00  0.00           H  
HETATM   55  H20 UNL     1       7.851  -0.391  -1.694  1.00  0.00           H  
HETATM   56  H21 UNL     1       7.932  -1.533  -0.337  1.00  0.00           H  
HETATM   57  H22 UNL     1       5.729  -1.592  -0.821  1.00  0.00           H  
HETATM   58  H23 UNL     1       6.002   0.426  -2.252  1.00  0.00           H  
HETATM   59  H24 UNL     1       0.035   2.017  -0.866  1.00  0.00           H  
HETATM   60  H25 UNL     1      -1.364   2.045  -2.063  1.00  0.00           H  
HETATM   61  H26 UNL     1      -1.222   3.180  -0.591  1.00  0.00           H  
HETATM   62  H27 UNL     1      -1.108   2.696   1.303  1.00  0.00           H  
HETATM   63  H28 UNL     1      -1.681  -0.064   2.499  1.00  0.00           H  
HETATM   64  H29 UNL     1      -1.680   1.470   3.337  1.00  0.00           H  
HETATM   65  H30 UNL     1      -0.175   1.038   2.559  1.00  0.00           H  
HETATM   66  H31 UNL     1      -3.016   2.640   2.729  1.00  0.00           H  
HETATM   67  H32 UNL     1      -3.403   3.241   1.115  1.00  0.00           H  
HETATM   68  H33 UNL     1      -5.126   1.663   1.912  1.00  0.00           H  
HETATM   69  H34 UNL     1      -3.888   0.538   2.480  1.00  0.00           H  
HETATM   70  H35 UNL     1      -5.840   0.092  -1.050  1.00  0.00           H  
HETATM   71  H36 UNL     1      -6.270   1.113   0.423  1.00  0.00           H  
HETATM   72  H37 UNL     1      -5.587   2.042  -2.166  1.00  0.00           H  
HETATM   73  H38 UNL     1      -5.698   3.022  -0.681  1.00  0.00           H  
HETATM   74  H39 UNL     1      -3.119   0.346  -1.532  1.00  0.00           H  
HETATM   75  H40 UNL     1      -3.552  -1.176   1.475  1.00  0.00           H  
HETATM   76  H41 UNL     1      -6.040  -0.548   1.645  1.00  0.00           H  
HETATM   77  H42 UNL     1      -5.573  -2.256   1.640  1.00  0.00           H  
HETATM   78  H43 UNL     1      -6.202  -1.584   0.115  1.00  0.00           H  
HETATM   79  H44 UNL     1      -4.245  -2.881  -0.224  1.00  0.00           H  
HETATM   80  H45 UNL     1      -4.934  -2.299  -2.102  1.00  0.00           H  
CONECT    1    2    2   36   37
CONECT    2    3   38
CONECT    3    4    5   34
CONECT    4   39   40   41
CONECT    5    6   42   43
CONECT    6    7   20   44
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   45   46
CONECT   11   12
CONECT   12   13   18   47
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16   17   52
CONECT   16   53   54
CONECT   17   18   55   56
CONECT   18   19   57
CONECT   19   58
CONECT   20   21   22   31
CONECT   21   59   60   61
CONECT   22   23   24   62
CONECT   23   63   64   65
CONECT   24   25   66   67
CONECT   25   26   68   69
CONECT   26   27   31   32
CONECT   27   28   70   71
CONECT   28   29   72   73
CONECT   29   30   30   31
CONECT   31   74
CONECT   32   33   34   75
CONECT   33   76   77   78
CONECT   34   35   79
CONECT   35   80
END

HMDB0254002
     RDKit          3D
Lefamulin
 80 83  0  0  0  0  0  0  0  0999 V2000
   -0.9423   -3.8543    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -2.8308    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382   -2.2002   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3321   -3.3364   -1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352   -1.1511   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697   -0.1023   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920    0.2130   -0.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -0.2125    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015   -0.9073    1.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439    0.1119   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -0.5957    1.2142 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817   -0.2224    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9049    1.2701    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790    1.6767    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667    0.4838    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4019    0.9583   -0.3110 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5614   -0.5271   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513   -0.5747   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4571    0.3471   -1.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660    1.1315   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767    2.1597   -1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    1.7694    1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877    0.9413    2.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1304    2.3279    1.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407    1.2278    1.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1700    0.4856    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5044    0.8721   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2212    2.1148   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7403    2.2630   -1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2676    3.2937   -1.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690    1.0095   -0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713   -0.9512    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012   -1.3328    1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7840   -1.8765   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3780   -1.5997   -1.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169   -4.3414    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -4.2249   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0304   -2.4981    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553   -3.0627   -2.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319   -3.3336   -2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451   -4.2999   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801   -1.7682   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873   -0.8210   -2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461   -0.6442    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -0.2431   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325    1.2282    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3711   -0.7653    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607    1.7602    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088    1.6007    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2318    2.3460   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7620    2.2685    1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4347    0.0413    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2876    0.8983   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1469    0.2329   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8514   -0.3906   -1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9319   -1.5327   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7290   -1.5920   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0024    0.4258   -2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    2.0165   -0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637    2.0449   -2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220    3.1802   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    2.6963    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808   -0.0642    2.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799    1.4696    3.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750    1.0377    2.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0156    2.6404    2.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028    3.2406    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263    1.6631    1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875    0.5378    2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8403    0.0921   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702    1.1133    0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5874    2.0420   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6975    3.0218   -0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193    0.3464   -1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5524   -1.1759    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0403   -0.5481    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5729   -2.2563    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2016   -1.5842    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451   -2.8810   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9344   -2.2994   -2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 26 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  3  1  0
 18 12  1  0
 31 20  1  0
 31 26  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
 10 45  1  0
 10 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 33 78  1  0
 34 79  1  0
 35 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0,]tetradecan-6-yl 2-[(4-amino-2-hydroxycyclohexyl)sulfanyl]acetic acid	HMDB
4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0,]tetradecan-6-yl 2-[(4-amino-2-hydroxycyclohexyl)sulphanyl]acetate	HMDB
4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0,]tetradecan-6-yl 2-[(4-amino-2-hydroxycyclohexyl)sulphanyl]acetic acid	HMDB

Chemical Formula

C₂₈H₄₅NO₅S

Average Molecular Weight

507.73

Monoisotopic Molecular Weight

507.301844727

IUPAC Name

4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0^{1,8}]tetradecan-6-yl 2-[(4-amino-2-hydroxycyclohexyl)sulfanyl]acetate

Traditional Name

4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0^{1,8}]tetradecan-6-yl [(4-amino-2-hydroxycyclohexyl)sulfanyl]acetate

CAS Registry Number

Not Available

SMILES

CC1CCC23CCC(=O)C2C1(C)C(CC(C)(C=C)C(O)C3C)OC(=O)CSC1CCC(N)CC1O

InChI Identifier

InChI=1S/C28H45NO5S/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3

InChI Key

KPVIXBKIJXZQJX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pleuromutilin and derivatives. These are mutilins with a hydroxyacetate derivative attached to the C8 carbon atom of the cyclopenta[8]annulene moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Pleuromutilin and derivatives

Alternative Parents

Substituents

Pleuromutilin
Cyclohexylamine
Cyclohexanol
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Amino acid or derivatives
Dialkylthioether
Sulfenyl compound
Thioether
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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 (HMDB: HMDB0254002)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.04	ALOGPS
logP	2.9	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	14.19	ChemAxon
pKa (Strongest Basic)	10.08	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	109.85 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.86 m³·mol⁻¹	ChemAxon
Polarizability	56.79 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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-2H]-	249.727	30932474
DeepCCS	[M+Na]+	224.831	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lefamulin	CC1CCC23CCC(=O)C2C1(C)C(CC(C)(C=C)C(O)C3C)OC(=O)CSC1CCC(N)CC1O	3276.2	Standard polar	33892256
Lefamulin	CC1CCC23CCC(=O)C2C1(C)C(CC(C)(C=C)C(O)C3C)OC(=O)CSC1CCC(N)CC1O	3586.3	Standard non polar	33892256
Lefamulin	CC1CCC23CCC(=O)C2C1(C)C(CC(C)(C=C)C(O)C3C)OC(=O)CSC1CCC(N)CC1O	4014.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lefamulin,3TMS,isomer #1	C=CC1(C)CC(OC(=O)CSC2CCC(N)CC2O[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	3771.0	Semi standard non polar	33892256
Lefamulin,3TMS,isomer #1	C=CC1(C)CC(OC(=O)CSC2CCC(N)CC2O[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	3641.7	Standard non polar	33892256
Lefamulin,3TMS,isomer #1	C=CC1(C)CC(OC(=O)CSC2CCC(N)CC2O[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	4501.5	Standard polar	33892256
Lefamulin,3TMS,isomer #10	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O	4030.5	Semi standard non polar	33892256
Lefamulin,3TMS,isomer #10	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O	3881.2	Standard non polar	33892256
Lefamulin,3TMS,isomer #10	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O	4640.0	Standard polar	33892256
Lefamulin,3TMS,isomer #11	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O	4149.4	Semi standard non polar	33892256
Lefamulin,3TMS,isomer #11	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O	3746.8	Standard non polar	33892256
Lefamulin,3TMS,isomer #11	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O	4602.2	Standard polar	33892256
Lefamulin,3TMS,isomer #2	C=CC1(C)CC(OC(=O)CSC2CCC(N)CC2O[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	3853.1	Semi standard non polar	33892256
Lefamulin,3TMS,isomer #2	C=CC1(C)CC(OC(=O)CSC2CCC(N)CC2O[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	3552.9	Standard non polar	33892256
Lefamulin,3TMS,isomer #2	C=CC1(C)CC(OC(=O)CSC2CCC(N)CC2O[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	4432.7	Standard polar	33892256
Lefamulin,3TMS,isomer #3	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C	3981.9	Semi standard non polar	33892256
Lefamulin,3TMS,isomer #3	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C	3791.7	Standard non polar	33892256
Lefamulin,3TMS,isomer #3	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C	4226.9	Standard polar	33892256
Lefamulin,3TMS,isomer #4	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C)CC2O)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	3907.5	Semi standard non polar	33892256
Lefamulin,3TMS,isomer #4	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C)CC2O)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	3790.0	Standard non polar	33892256
Lefamulin,3TMS,isomer #4	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C)CC2O)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	4405.5	Standard polar	33892256
Lefamulin,3TMS,isomer #5	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C)CC2O)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	3977.8	Semi standard non polar	33892256
Lefamulin,3TMS,isomer #5	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C)CC2O)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	3678.4	Standard non polar	33892256
Lefamulin,3TMS,isomer #5	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C)CC2O)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	4360.5	Standard polar	33892256
Lefamulin,3TMS,isomer #6	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C	4135.8	Semi standard non polar	33892256
Lefamulin,3TMS,isomer #6	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C	3860.8	Standard non polar	33892256
Lefamulin,3TMS,isomer #6	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C	4414.0	Standard polar	33892256
Lefamulin,3TMS,isomer #7	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O	3878.8	Semi standard non polar	33892256
Lefamulin,3TMS,isomer #7	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O	3784.2	Standard non polar	33892256
Lefamulin,3TMS,isomer #7	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O	4454.6	Standard polar	33892256
Lefamulin,3TMS,isomer #8	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O	3970.6	Semi standard non polar	33892256
Lefamulin,3TMS,isomer #8	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O	3692.1	Standard non polar	33892256
Lefamulin,3TMS,isomer #8	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O	4423.2	Standard polar	33892256
Lefamulin,3TMS,isomer #9	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O	4141.3	Semi standard non polar	33892256
Lefamulin,3TMS,isomer #9	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O	3861.1	Standard non polar	33892256
Lefamulin,3TMS,isomer #9	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O	4466.1	Standard polar	33892256
Lefamulin,4TMS,isomer #1	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	3763.3	Semi standard non polar	33892256
Lefamulin,4TMS,isomer #1	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	3771.1	Standard non polar	33892256
Lefamulin,4TMS,isomer #1	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	4210.6	Standard polar	33892256
Lefamulin,4TMS,isomer #2	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	3859.8	Semi standard non polar	33892256
Lefamulin,4TMS,isomer #2	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	3690.7	Standard non polar	33892256
Lefamulin,4TMS,isomer #2	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	4182.6	Standard polar	33892256
Lefamulin,4TMS,isomer #3	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C	4028.0	Semi standard non polar	33892256
Lefamulin,4TMS,isomer #3	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C	3871.8	Standard non polar	33892256
Lefamulin,4TMS,isomer #3	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C	4181.9	Standard polar	33892256
Lefamulin,4TMS,isomer #4	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	3937.4	Semi standard non polar	33892256
Lefamulin,4TMS,isomer #4	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	3894.4	Standard non polar	33892256
Lefamulin,4TMS,isomer #4	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	4396.8	Standard polar	33892256
Lefamulin,4TMS,isomer #5	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	4035.0	Semi standard non polar	33892256
Lefamulin,4TMS,isomer #5	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	3768.3	Standard non polar	33892256
Lefamulin,4TMS,isomer #5	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	4359.8	Standard polar	33892256
Lefamulin,4TMS,isomer #6	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O	3921.7	Semi standard non polar	33892256
Lefamulin,4TMS,isomer #6	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O	3873.1	Standard non polar	33892256
Lefamulin,4TMS,isomer #6	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O	4453.8	Standard polar	33892256
Lefamulin,4TMS,isomer #7	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O	4040.5	Semi standard non polar	33892256
Lefamulin,4TMS,isomer #7	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O	3775.8	Standard non polar	33892256
Lefamulin,4TMS,isomer #7	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O	4427.6	Standard polar	33892256
Lefamulin,5TMS,isomer #1	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	3829.0	Semi standard non polar	33892256
Lefamulin,5TMS,isomer #1	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	3850.7	Standard non polar	33892256
Lefamulin,5TMS,isomer #1	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	4148.7	Standard polar	33892256
Lefamulin,5TMS,isomer #2	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	3931.3	Semi standard non polar	33892256
Lefamulin,5TMS,isomer #2	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	3759.8	Standard non polar	33892256
Lefamulin,5TMS,isomer #2	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C)[Si](C)(C)C)CC2O[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	4134.6	Standard polar	33892256
Lefamulin,3TBDMS,isomer #1	C=CC1(C)CC(OC(=O)CSC2CCC(N)CC2O[Si](C)(C)C(C)(C)C)C2(C)C3=C(O[Si](C)(C)C(C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C(C)(C)C	4443.4	Semi standard non polar	33892256
Lefamulin,3TBDMS,isomer #1	C=CC1(C)CC(OC(=O)CSC2CCC(N)CC2O[Si](C)(C)C(C)(C)C)C2(C)C3=C(O[Si](C)(C)C(C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C(C)(C)C	4232.9	Standard non polar	33892256
Lefamulin,3TBDMS,isomer #1	C=CC1(C)CC(OC(=O)CSC2CCC(N)CC2O[Si](C)(C)C(C)(C)C)C2(C)C3=C(O[Si](C)(C)C(C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C(C)(C)C	4695.6	Standard polar	33892256
Lefamulin,3TBDMS,isomer #10	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2O)C2(C)C3=C(O[Si](C)(C)C(C)(C)C)CCC3(CCC2C)C(C)C1O	4741.6	Semi standard non polar	33892256
Lefamulin,3TBDMS,isomer #10	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2O)C2(C)C3=C(O[Si](C)(C)C(C)(C)C)CCC3(CCC2C)C(C)C1O	4450.3	Standard non polar	33892256
Lefamulin,3TBDMS,isomer #10	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2O)C2(C)C3=C(O[Si](C)(C)C(C)(C)C)CCC3(CCC2C)C(C)C1O	4818.8	Standard polar	33892256
Lefamulin,3TBDMS,isomer #11	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2O)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C(C)(C)C)C32)C(C)C1O	4842.3	Semi standard non polar	33892256
Lefamulin,3TBDMS,isomer #11	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2O)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C(C)(C)C)C32)C(C)C1O	4225.9	Standard non polar	33892256
Lefamulin,3TBDMS,isomer #11	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2O)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C(C)(C)C)C32)C(C)C1O	4784.0	Standard polar	33892256
Lefamulin,3TBDMS,isomer #2	C=CC1(C)CC(OC(=O)CSC2CCC(N)CC2O[Si](C)(C)C(C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C(C)(C)C)C32)C(C)C1O[Si](C)(C)C(C)(C)C	4501.9	Semi standard non polar	33892256
Lefamulin,3TBDMS,isomer #2	C=CC1(C)CC(OC(=O)CSC2CCC(N)CC2O[Si](C)(C)C(C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C(C)(C)C)C32)C(C)C1O[Si](C)(C)C(C)(C)C	4024.7	Standard non polar	33892256
Lefamulin,3TBDMS,isomer #2	C=CC1(C)CC(OC(=O)CSC2CCC(N)CC2O[Si](C)(C)C(C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C(C)(C)C)C32)C(C)C1O[Si](C)(C)C(C)(C)C	4638.2	Standard polar	33892256
Lefamulin,3TBDMS,isomer #3	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C(C)(C)C)CC2O[Si](C)(C)C(C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C(C)(C)C	4618.8	Semi standard non polar	33892256
Lefamulin,3TBDMS,isomer #3	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C(C)(C)C)CC2O[Si](C)(C)C(C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C(C)(C)C	4370.1	Standard non polar	33892256
Lefamulin,3TBDMS,isomer #3	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C(C)(C)C)CC2O[Si](C)(C)C(C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C(C)(C)C	4437.8	Standard polar	33892256
Lefamulin,3TBDMS,isomer #4	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C(C)(C)C)CC2O)C2(C)C3=C(O[Si](C)(C)C(C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C(C)(C)C	4538.0	Semi standard non polar	33892256
Lefamulin,3TBDMS,isomer #4	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C(C)(C)C)CC2O)C2(C)C3=C(O[Si](C)(C)C(C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C(C)(C)C	4356.0	Standard non polar	33892256
Lefamulin,3TBDMS,isomer #4	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C(C)(C)C)CC2O)C2(C)C3=C(O[Si](C)(C)C(C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C(C)(C)C	4616.5	Standard polar	33892256
Lefamulin,3TBDMS,isomer #5	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C(C)(C)C)CC2O)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C(C)(C)C)C32)C(C)C1O[Si](C)(C)C(C)(C)C	4587.3	Semi standard non polar	33892256
Lefamulin,3TBDMS,isomer #5	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C(C)(C)C)CC2O)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C(C)(C)C)C32)C(C)C1O[Si](C)(C)C(C)(C)C	4145.5	Standard non polar	33892256
Lefamulin,3TBDMS,isomer #5	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C(C)(C)C)CC2O)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C(C)(C)C)C32)C(C)C1O[Si](C)(C)C(C)(C)C	4576.3	Standard polar	33892256
Lefamulin,3TBDMS,isomer #6	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2O)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C(C)(C)C	4859.5	Semi standard non polar	33892256
Lefamulin,3TBDMS,isomer #6	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2O)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C(C)(C)C	4442.9	Standard non polar	33892256
Lefamulin,3TBDMS,isomer #6	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2O)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C(C)(C)C	4590.4	Standard polar	33892256
Lefamulin,3TBDMS,isomer #7	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C(C)(C)C)CC2O[Si](C)(C)C(C)(C)C)C2(C)C3=C(O[Si](C)(C)C(C)(C)C)CCC3(CCC2C)C(C)C1O	4498.2	Semi standard non polar	33892256
Lefamulin,3TBDMS,isomer #7	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C(C)(C)C)CC2O[Si](C)(C)C(C)(C)C)C2(C)C3=C(O[Si](C)(C)C(C)(C)C)CCC3(CCC2C)C(C)C1O	4349.9	Standard non polar	33892256
Lefamulin,3TBDMS,isomer #7	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C(C)(C)C)CC2O[Si](C)(C)C(C)(C)C)C2(C)C3=C(O[Si](C)(C)C(C)(C)C)CCC3(CCC2C)C(C)C1O	4671.8	Standard polar	33892256
Lefamulin,3TBDMS,isomer #8	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C(C)(C)C)CC2O[Si](C)(C)C(C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C(C)(C)C)C32)C(C)C1O	4571.4	Semi standard non polar	33892256
Lefamulin,3TBDMS,isomer #8	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C(C)(C)C)CC2O[Si](C)(C)C(C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C(C)(C)C)C32)C(C)C1O	4142.3	Standard non polar	33892256
Lefamulin,3TBDMS,isomer #8	C=CC1(C)CC(OC(=O)CSC2CCC(N[Si](C)(C)C(C)(C)C)CC2O[Si](C)(C)C(C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C(C)(C)C)C32)C(C)C1O	4640.8	Standard polar	33892256
Lefamulin,3TBDMS,isomer #9	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2O[Si](C)(C)C(C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O	4839.2	Semi standard non polar	33892256
Lefamulin,3TBDMS,isomer #9	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2O[Si](C)(C)C(C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O	4448.7	Standard non polar	33892256
Lefamulin,3TBDMS,isomer #9	C=CC1(C)CC(OC(=O)CSC2CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2O[Si](C)(C)C(C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O	4648.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lefamulin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lefamulin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lefamulin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lefamulin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lefamulin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lefamulin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lefamulin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lefamulin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lefamulin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lefamulin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lefamulin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lefamulin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lefamulin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lefamulin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lefamulin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lefamulin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lefamulin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lefamulin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lefamulin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lefamulin GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lefamulin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lefamulin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lefamulin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lefamulin GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lefamulin GC-MS (TBDMS_2_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 - Lefamulin 10V, Positive-QTOF	splash10-0a4i-0302390000-b99e67506c3bf88b5149	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lefamulin 20V, Positive-QTOF	splash10-0btd-2610940000-199fa2725d7571ff02ca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lefamulin 40V, Positive-QTOF	splash10-00dj-9300200000-18f032be6dba053bb382	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lefamulin 10V, Negative-QTOF	splash10-0a4i-0000390000-b7827c93f6b8099d2c8e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lefamulin 20V, Negative-QTOF	splash10-0a4i-3601490000-4694fe7f64eb0355eef4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lefamulin 40V, Negative-QTOF	splash10-053i-9500710000-558dad62c2b0da9014fe	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

Lefamulin

METLIN ID

Not Available

PubChem Compound

74368213

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 Lefamulin (HMDB0254002)

MOL for HMDB0254002 (Lefamulin)

3D MOL for HMDB0254002 (Lefamulin)

3D SDF for HMDB0254002 (Lefamulin)

3D-SDF for HMDB0254002 (Lefamulin)

PDB for HMDB0254002 (Lefamulin)

3D PDB for HMDB0254002 (Lefamulin)

SMILES for HMDB0254002 (Lefamulin)

INCHI for HMDB0254002 (Lefamulin)

Structure for HMDB0254002 (Lefamulin)

3D Structure for HMDB0254002 (Lefamulin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra