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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:01 UTC

HMDB ID

HMDB0015564

Secondary Accession Numbers

HMDB15564

Metabolite Identification

Common Name

Lincomycin

Description

Lincomycin is only found in individuals that have used or taken this drug. It is an antibiotic produced by Streptomyces lincolnensis var. lincolnensis. It has been used in the treatment of staphylococcal, streptococcal, and Bacteroides fragilis infections. [PubChem]Lincomycin inhibits protein synthesis in susceptible bacteria by binding to the 50 S subunits of bacterial ribosomes and preventing peptide bond formation upon transcription. It is usually considered bacteriostatic, but may be bactericidal in high concentrations or when used against highly susceptible organisms.

Structure

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

1627
  Mrv1652304032007112D          

 29 30  0  0  1  0            999 V2000
    4.9509   -2.2084    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    2.7372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2567    2.1942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7047    1.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442    2.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    0.2666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.9709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0772    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.7959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075    0.6792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.7959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4241    3.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5621    2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3826    2.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0936   -0.2284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080   -1.4659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
 16  3  1  1  0  0  0
 18  4  1  1  0  0  0
 20  5  1  6  0  0  0
 21  6  1  1  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
 15  9  1  1  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  6  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  6  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 29  1  1  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0015564
     RDKit          3D
Lincomycin
 61 62  0  0  0  0  0  0  0  0999 V2000
    7.6295   -0.5691    1.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5819   -0.5164    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314   -0.0663    1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844   -0.0613   -0.0428 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8869    0.3743    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803   -0.7193   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110   -0.2284   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179   -0.5468   -1.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799    0.5819    0.0264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    1.0569   -0.5275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3054    2.5771   -0.6113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5524    3.1887   -1.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1016    3.1394    0.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206    0.6541    0.2849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7656    1.1355   -0.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9192    0.4893    0.0799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2824    0.7601    1.8456 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7938   -0.0941    2.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9678   -0.9602   -0.2930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5365   -1.7545    0.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5494   -1.4535   -0.5012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0662   -1.0755   -1.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978   -0.7988    0.5654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4765   -1.4250    0.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   -1.5211   -1.0652 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -0.9453   -2.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -1.5182   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2575   -1.0434    2.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4815   -1.1771    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0620    0.4276    1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106    0.2364   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4767   -1.5180    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3735    0.9299    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047   -0.7744    1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064    0.5262   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424    1.3692   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819    0.4539    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408   -1.3562    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758    0.8351    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466    0.7032   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544    2.8789   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570    4.1775   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468    2.5761   -2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3084    3.4336   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059    3.3144    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113    1.1840    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7609    0.9919   -0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2827    0.5116    3.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6026   -1.0950    2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5397   -0.1373    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5253   -1.1637   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1248   -2.6446    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614   -2.5483   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290   -0.9618   -2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2608   -0.9352    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592   -2.4019    0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -1.5407   -3.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911    0.1403   -2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671   -1.0931   -2.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023   -2.1059    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316   -1.8966   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  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
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  1  0
 25 27  1  0
 27  4  1  0
 23 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  6
  5 36  1  0
  5 37  1  0
  6 38  1  0
  9 39  1  0
 10 40  1  6
 11 41  1  6
 12 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  1
 16 47  1  6
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  6
 20 52  1  0
 21 53  1  6
 22 54  1  0
 23 55  1  1
 24 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 27 61  1  0
M  END

1627
  Mrv1652304032007112D          

 29 30  0  0  1  0            999 V2000
    4.9509   -2.2084    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    2.7372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2567    2.1942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7047    1.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442    2.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    0.2666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.9709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0772    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.7959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075    0.6792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.7959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4241    3.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5621    2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3826    2.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0936   -0.2284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080   -1.4659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
 16  3  1  1  0  0  0
 18  4  1  1  0  0  0
 20  5  1  6  0  0  0
 21  6  1  1  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
 15  9  1  1  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  6  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  6  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 29  1  1  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015564

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(O[C@]([H])([C@H](NC(=O)C2C[C@@H](CCC)CN2C)[C@@H](C)O)[C@H](O)[C@H](O)[C@H]1O)SC

> <INCHI_IDENTIFIER>
InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11?,12-,13+,14-,15-,16-,18-/m1/s1

> <INCHI_KEY>
OJMMVQQUTAEWLP-ISVUEQNNSA-N

> <FORMULA>
C18H34N2O6S

> <MOLECULAR_WEIGHT>
406.537

> <EXACT_MASS>
406.21375752

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
43.64914461741612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
-0.3168542156666674

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.97495708231908

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.365502680731499

> <JCHEM_PKA_STRONGEST_BASIC>
7.970140139750563

> <JCHEM_POLAR_SURFACE_AREA>
122.49

> <JCHEM_REFRACTIVITY>
102.6663

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lincomycin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015564
     RDKit          3D
Lincomycin
 61 62  0  0  0  0  0  0  0  0999 V2000
    7.6295   -0.5691    1.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5819   -0.5164    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314   -0.0663    1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844   -0.0613   -0.0428 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8869    0.3743    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803   -0.7193   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110   -0.2284   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179   -0.5468   -1.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799    0.5819    0.0264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    1.0569   -0.5275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3054    2.5771   -0.6113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5524    3.1887   -1.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1016    3.1394    0.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206    0.6541    0.2849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7656    1.1355   -0.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9192    0.4893    0.0799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2824    0.7601    1.8456 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7938   -0.0941    2.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9678   -0.9602   -0.2930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5365   -1.7545    0.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5494   -1.4535   -0.5012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0662   -1.0755   -1.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978   -0.7988    0.5654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4765   -1.4250    0.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   -1.5211   -1.0652 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -0.9453   -2.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -1.5182   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2575   -1.0434    2.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4815   -1.1771    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0620    0.4276    1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106    0.2364   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4767   -1.5180    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3735    0.9299    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047   -0.7744    1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064    0.5262   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424    1.3692   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819    0.4539    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408   -1.3562    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758    0.8351    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466    0.7032   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544    2.8789   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570    4.1775   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468    2.5761   -2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3084    3.4336   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059    3.3144    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113    1.1840    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7609    0.9919   -0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2827    0.5116    3.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6026   -1.0950    2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5397   -0.1373    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5253   -1.1637   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1248   -2.6446    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614   -2.5483   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290   -0.9618   -2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2608   -0.9352    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592   -2.4019    0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -1.5407   -3.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911    0.1403   -2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671   -1.0931   -2.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023   -2.1059    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316   -1.8966   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  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
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  1  0
 25 27  1  0
 27  4  1  0
 23 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  6
  5 36  1  0
  5 37  1  0
  6 38  1  0
  9 39  1  0
 10 40  1  6
 11 41  1  6
 12 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  1
 16 47  1  6
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  6
 20 52  1  0
 21 53  1  6
 22 54  1  0
 23 55  1  1
 24 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 27 61  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1627                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  S   UNK     0       9.242  -4.122   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0       7.908  -1.812   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.907  -1.042   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.907  -4.122   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       6.574  -5.662   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       5.241   2.808   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.574   3.578   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       9.403   5.109   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       7.908   1.268   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      11.679   4.096   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.242   3.578   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.649   2.951   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.909   5.430   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.574  -1.042   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.574   0.498   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.241  -1.812   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.211   3.935   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.241  -3.352   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.908   2.808   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.574  -4.122   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.241   1.268   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.908  -3.352   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.258   6.140   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.116   5.181   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.907   0.498   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.648   5.020   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.576  -3.352   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0       7.641  -0.426   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       8.975  -2.736   0.000  0.00  0.00           H+0
CONECT    1   22   27                                                       
CONECT    2   14   22                                                       
CONECT    3   16                                                            
CONECT    4   18                                                            
CONECT    5   20                                                            
CONECT    6   21                                                            
CONECT    7   19                                                            
CONECT    8   11   13   23                                                  
CONECT    9   15   19                                                       
CONECT   10   12   13   17                                                  
CONECT   11    8   12   19                                                  
CONECT   12   10   11                                                       
CONECT   13    8   10                                                       
CONECT   14    2   15   16   28                                             
CONECT   15    9   14   21                                                  
CONECT   16    3   14   18                                                  
CONECT   17   10   24                                                       
CONECT   18    4   16   20                                                  
CONECT   19    7    9   11                                                  
CONECT   20    5   18   22                                                  
CONECT   21    6   15   25                                                  
CONECT   22    1    2   20   29                                             
CONECT   23    8                                                            
CONECT   24   17   26                                                       
CONECT   25   21                                                            
CONECT   26   24                                                            
CONECT   27    1                                                            
CONECT   28   14                                                            
CONECT   29   22                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0015564
HETATM    1  C1  UNL     1       7.629  -0.569   1.681  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.582  -0.516   0.616  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.231  -0.066   1.132  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.284  -0.061  -0.043  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.887   0.374   0.341  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.980  -0.719  -0.148  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.711  -0.228  -0.711  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.418  -0.547  -1.891  1.00  0.00           O  
HETATM    9  N1  UNL     1      -0.180   0.582   0.026  1.00  0.00           N  
HETATM   10  C8  UNL     1      -1.414   1.057  -0.527  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.305   2.577  -0.611  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.552   3.189  -1.195  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.102   3.139   0.646  1.00  0.00           O  
HETATM   14  C11 UNL     1      -2.621   0.654   0.285  1.00  0.00           C  
HETATM   15  O3  UNL     1      -3.766   1.136  -0.294  1.00  0.00           O  
HETATM   16  C12 UNL     1      -4.919   0.489   0.080  1.00  0.00           C  
HETATM   17  S1  UNL     1      -5.282   0.760   1.846  1.00  0.00           S  
HETATM   18  C13 UNL     1      -6.794  -0.094   2.310  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.968  -0.960  -0.293  1.00  0.00           C  
HETATM   20  O4  UNL     1      -5.537  -1.754   0.702  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.549  -1.453  -0.501  1.00  0.00           C  
HETATM   22  O5  UNL     1      -3.066  -1.076  -1.745  1.00  0.00           O  
HETATM   23  C16 UNL     1      -2.698  -0.799   0.565  1.00  0.00           C  
HETATM   24  O6  UNL     1      -1.477  -1.425   0.736  1.00  0.00           O  
HETATM   25  N2  UNL     1       2.729  -1.521  -1.065  1.00  0.00           N  
HETATM   26  C17 UNL     1       2.813  -0.945  -2.389  1.00  0.00           C  
HETATM   27  C18 UNL     1       4.057  -1.518  -0.441  1.00  0.00           C  
HETATM   28  H1  UNL     1       7.258  -1.043   2.610  1.00  0.00           H  
HETATM   29  H2  UNL     1       8.482  -1.177   1.279  1.00  0.00           H  
HETATM   30  H3  UNL     1       8.062   0.428   1.909  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.911   0.236  -0.144  1.00  0.00           H  
HETATM   32  H5  UNL     1       6.477  -1.518   0.165  1.00  0.00           H  
HETATM   33  H6  UNL     1       5.374   0.930   1.582  1.00  0.00           H  
HETATM   34  H7  UNL     1       4.905  -0.774   1.920  1.00  0.00           H  
HETATM   35  H8  UNL     1       4.706   0.526  -0.860  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.642   1.369  -0.053  1.00  0.00           H  
HETATM   37  H10 UNL     1       2.882   0.454   1.468  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.741  -1.356   0.747  1.00  0.00           H  
HETATM   39  H12 UNL     1       0.076   0.835   0.997  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.547   0.703  -1.572  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.454   2.879  -1.254  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.257   4.177  -1.634  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.947   2.576  -2.011  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.308   3.434  -0.418  1.00  0.00           H  
HETATM   45  H18 UNL     1      -2.006   3.314   1.025  1.00  0.00           H  
HETATM   46  H19 UNL     1      -2.511   1.184   1.276  1.00  0.00           H  
HETATM   47  H20 UNL     1      -5.761   0.992  -0.476  1.00  0.00           H  
HETATM   48  H21 UNL     1      -7.283   0.512   3.113  1.00  0.00           H  
HETATM   49  H22 UNL     1      -6.603  -1.095   2.749  1.00  0.00           H  
HETATM   50  H23 UNL     1      -7.540  -0.137   1.485  1.00  0.00           H  
HETATM   51  H24 UNL     1      -5.525  -1.164  -1.227  1.00  0.00           H  
HETATM   52  H25 UNL     1      -5.125  -2.645   0.759  1.00  0.00           H  
HETATM   53  H26 UNL     1      -3.461  -2.548  -0.346  1.00  0.00           H  
HETATM   54  H27 UNL     1      -3.829  -0.962  -2.344  1.00  0.00           H  
HETATM   55  H28 UNL     1      -3.261  -0.935   1.534  1.00  0.00           H  
HETATM   56  H29 UNL     1      -1.659  -2.402   0.786  1.00  0.00           H  
HETATM   57  H30 UNL     1       2.177  -1.541  -3.066  1.00  0.00           H  
HETATM   58  H31 UNL     1       2.591   0.140  -2.408  1.00  0.00           H  
HETATM   59  H32 UNL     1       3.867  -1.093  -2.759  1.00  0.00           H  
HETATM   60  H33 UNL     1       4.002  -2.106   0.493  1.00  0.00           H  
HETATM   61  H34 UNL     1       4.832  -1.897  -1.115  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   27   35
CONECT    5    6   36   37
CONECT    6    7   25   38
CONECT    7    8    8    9
CONECT    9   10   39
CONECT   10   11   14   40
CONECT   11   12   13   41
CONECT   12   42   43   44
CONECT   13   45
CONECT   14   15   23   46
CONECT   15   16
CONECT   16   17   19   47
CONECT   17   18
CONECT   18   48   49   50
CONECT   19   20   21   51
CONECT   20   52
CONECT   21   22   23   53
CONECT   22   54
CONECT   23   24   55
CONECT   24   56
CONECT   25   26   27
CONECT   26   57   58   59
CONECT   27   60   61
END

HMDB0015564
     RDKit          3D
Lincomycin
 61 62  0  0  0  0  0  0  0  0999 V2000
    7.6295   -0.5691    1.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5819   -0.5164    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314   -0.0663    1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844   -0.0613   -0.0428 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8869    0.3743    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803   -0.7193   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110   -0.2284   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179   -0.5468   -1.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799    0.5819    0.0264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    1.0569   -0.5275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3054    2.5771   -0.6113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5524    3.1887   -1.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1016    3.1394    0.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206    0.6541    0.2849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7656    1.1355   -0.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9192    0.4893    0.0799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2824    0.7601    1.8456 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7938   -0.0941    2.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9678   -0.9602   -0.2930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5365   -1.7545    0.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5494   -1.4535   -0.5012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0662   -1.0755   -1.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978   -0.7988    0.5654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4765   -1.4250    0.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   -1.5211   -1.0652 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -0.9453   -2.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -1.5182   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2575   -1.0434    2.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4815   -1.1771    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0620    0.4276    1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106    0.2364   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4767   -1.5180    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3735    0.9299    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047   -0.7744    1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064    0.5262   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424    1.3692   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819    0.4539    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408   -1.3562    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758    0.8351    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466    0.7032   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544    2.8789   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570    4.1775   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468    2.5761   -2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3084    3.4336   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059    3.3144    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113    1.1840    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7609    0.9919   -0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2827    0.5116    3.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6026   -1.0950    2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5397   -0.1373    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5253   -1.1637   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1248   -2.6446    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614   -2.5483   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290   -0.9618   -2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2608   -0.9352    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592   -2.4019    0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -1.5407   -3.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911    0.1403   -2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671   -1.0931   -2.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023   -2.1059    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316   -1.8966   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  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
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  1  0
 25 27  1  0
 27  4  1  0
 23 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  6
  5 36  1  0
  5 37  1  0
  6 38  1  0
  9 39  1  0
 10 40  1  6
 11 41  1  6
 12 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  1
 16 47  1  6
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  6
 20 52  1  0
 21 53  1  6
 22 54  1  0
 23 55  1  1
 24 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 27 61  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
LCM	HMDB
Lincomycine	HMDB
Lincomyocin	HMDB
Epilincomycin	HMDB
Hemihydrate lincomycin monohydrochloride	HMDB
Lincocin	HMDB
Lincolnensin	HMDB
Lincomycin a	HMDB
Lincomycin hydrochloride	HMDB
Lincomycin monohydrochloride	HMDB
Lincomycin monohydrochloride, (2S-cis)-isomer	HMDB
Lincomycin monohydrochloride, (L-threo)-isomer	HMDB
Lincomycin monohydrochloride, hemihydrate	HMDB
Lincomycin, (2S-cis)-isomer	HMDB
Lincomycin, (L-threo)-isomer	HMDB

Chemical Formula

C₁₈H₃₄N₂O₆S

Average Molecular Weight

406.537

Monoisotopic Molecular Weight

406.21375752

IUPAC Name

(4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide

Traditional Name

lincomycin

CAS Registry Number

154-21-2

SMILES

[H][C@@]1(O[C@]([H])([C@H](NC(=O)C2C[C@@H](CCC)CN2C)[C@@H](C)O)[C@H](O)[C@H](O)[C@H]1O)SC

InChI Identifier

InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11?,12-,13+,14-,15-,16-,18-/m1/s1

InChI Key

OJMMVQQUTAEWLP-ISVUEQNNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Proline and derivatives

Alternative Parents

Substituents

Proline or derivatives
Alpha-amino acid amide
Glycosyl compound
S-glycosyl compound
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Monosaccharide
Oxane
N-alkylpyrrolidine
Monothioacetal
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Azacycle
Organoheterocyclic compound
Oxacycle
Sulfenyl compound
Polyol
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Alcohol
Organopnictogen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Amine
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Source

Exogenous

Exogenous (HMDB: HMDB0015564)

Food

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Lincomycin Action Pathway (PathBank: SMP0000728)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	29.3 g/L	Not Available
LogP	0.56	HANSCH,C ET AL. (1995)

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	29.3 g/L	ALOGPS
logP	0.5	ALOGPS
logP	-0.32	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	12.37	ChemAxon
pKa (Strongest Basic)	7.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	122.49 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	102.67 m³·mol⁻¹	ChemAxon
Polarizability	43.65 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	197.192	31661259
DarkChem	[M-H]-	190.757	31661259
DeepCCS	[M+H]+	193.467	30932474
DeepCCS	[M-H]-	191.36	30932474
DeepCCS	[M-2H]-	224.6	30932474
DeepCCS	[M+Na]+	199.38	30932474
AllCCS	[M+H]+	199.5	32859911
AllCCS	[M+H-H2O]+	197.3	32859911
AllCCS	[M+NH4]+	201.5	32859911
AllCCS	[M+Na]+	202.1	32859911
AllCCS	[M-H]-	193.7	32859911
AllCCS	[M+Na-2H]-	194.7	32859911
AllCCS	[M+HCOO]-	196.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lincomycin	[H][C@@]1(O[C@]([H])([C@H](NC(=O)C2C[C@@H](CCC)CN2C)[C@@H](C)O)[C@H](O)[C@H](O)[C@H]1O)SC	3474.7	Standard polar	33892256
Lincomycin	[H][C@@]1(O[C@]([H])([C@H](NC(=O)C2C[C@@H](CCC)CN2C)[C@@H](C)O)[C@H](O)[C@H](O)[C@H]1O)SC	3026.9	Standard non polar	33892256
Lincomycin	[H][C@@]1(O[C@]([H])([C@H](NC(=O)C2C[C@@H](CCC)CN2C)[C@@H](C)O)[C@H](O)[C@H](O)[C@H]1O)SC	3133.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lincomycin,1TMS,isomer #1	CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1	2962.7	Semi standard non polar	33892256
Lincomycin,1TMS,isomer #2	CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C)N(C)C1	2903.8	Semi standard non polar	33892256
Lincomycin,1TMS,isomer #3	CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O)N(C)C1	2915.5	Semi standard non polar	33892256
Lincomycin,1TMS,isomer #4	CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O)N(C)C1	2914.9	Semi standard non polar	33892256
Lincomycin,1TMS,isomer #5	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[Si](C)(C)C)N(C)C1	2872.2	Semi standard non polar	33892256
Lincomycin,2TMS,isomer #1	CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O)N(C)C1	2938.8	Semi standard non polar	33892256
Lincomycin,2TMS,isomer #10	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O)[Si](C)(C)C)N(C)C1	2898.5	Semi standard non polar	33892256
Lincomycin,2TMS,isomer #2	CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O)N(C)C1	2945.5	Semi standard non polar	33892256
Lincomycin,2TMS,isomer #3	CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C)N(C)C1	2935.1	Semi standard non polar	33892256
Lincomycin,2TMS,isomer #4	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[Si](C)(C)C)N(C)C1	2932.4	Semi standard non polar	33892256
Lincomycin,2TMS,isomer #5	CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)N(C)C1	2889.2	Semi standard non polar	33892256
Lincomycin,2TMS,isomer #6	CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)N(C)C1	2904.6	Semi standard non polar	33892256
Lincomycin,2TMS,isomer #7	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)N(C)C1	2896.0	Semi standard non polar	33892256
Lincomycin,2TMS,isomer #8	CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)N(C)C1	2907.3	Semi standard non polar	33892256
Lincomycin,2TMS,isomer #9	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O)[Si](C)(C)C)N(C)C1	2891.4	Semi standard non polar	33892256
Lincomycin,3TMS,isomer #1	CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)N(C)C1	2945.4	Semi standard non polar	33892256
Lincomycin,3TMS,isomer #10	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)[Si](C)(C)C)N(C)C1	2923.0	Semi standard non polar	33892256
Lincomycin,3TMS,isomer #2	CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)N(C)C1	2923.6	Semi standard non polar	33892256
Lincomycin,3TMS,isomer #3	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O)[Si](C)(C)C)N(C)C1	2947.6	Semi standard non polar	33892256
Lincomycin,3TMS,isomer #4	CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)N(C)C1	2938.8	Semi standard non polar	33892256
Lincomycin,3TMS,isomer #5	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O)[Si](C)(C)C)N(C)C1	2939.5	Semi standard non polar	33892256
Lincomycin,3TMS,isomer #6	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)N(C)C1	2950.1	Semi standard non polar	33892256
Lincomycin,3TMS,isomer #7	CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)N(C)C1	2912.4	Semi standard non polar	33892256
Lincomycin,3TMS,isomer #8	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)N(C)C1	2911.1	Semi standard non polar	33892256
Lincomycin,3TMS,isomer #9	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)N(C)C1	2922.0	Semi standard non polar	33892256
Lincomycin,4TMS,isomer #1	CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)N(C)C1	2957.3	Semi standard non polar	33892256
Lincomycin,4TMS,isomer #2	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)[Si](C)(C)C)N(C)C1	2986.9	Semi standard non polar	33892256
Lincomycin,4TMS,isomer #3	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)N(C)C1	2975.1	Semi standard non polar	33892256
Lincomycin,4TMS,isomer #4	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)N(C)C1	2980.9	Semi standard non polar	33892256
Lincomycin,4TMS,isomer #5	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)N(C)C1	2964.7	Semi standard non polar	33892256
Lincomycin,5TMS,isomer #1	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)N(C)C1	3028.9	Semi standard non polar	33892256
Lincomycin,5TMS,isomer #1	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)N(C)C1	3057.3	Standard non polar	33892256
Lincomycin,5TMS,isomer #1	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)N(C)C1	3236.5	Standard polar	33892256
Lincomycin,1TBDMS,isomer #1	CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1	3187.2	Semi standard non polar	33892256
Lincomycin,1TBDMS,isomer #2	CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)N(C)C1	3136.0	Semi standard non polar	33892256
Lincomycin,1TBDMS,isomer #3	CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)N(C)C1	3142.2	Semi standard non polar	33892256
Lincomycin,1TBDMS,isomer #4	CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)N(C)C1	3144.7	Semi standard non polar	33892256
Lincomycin,1TBDMS,isomer #5	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[Si](C)(C)C(C)(C)C)N(C)C1	3106.1	Semi standard non polar	33892256
Lincomycin,2TBDMS,isomer #1	CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)N(C)C1	3405.5	Semi standard non polar	33892256
Lincomycin,2TBDMS,isomer #10	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)[Si](C)(C)C(C)(C)C)N(C)C1	3360.4	Semi standard non polar	33892256
Lincomycin,2TBDMS,isomer #2	CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)N(C)C1	3383.8	Semi standard non polar	33892256
Lincomycin,2TBDMS,isomer #3	CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)N(C)C1	3396.6	Semi standard non polar	33892256
Lincomycin,2TBDMS,isomer #4	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[Si](C)(C)C(C)(C)C)N(C)C1	3392.8	Semi standard non polar	33892256
Lincomycin,2TBDMS,isomer #5	CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)N(C)C1	3350.3	Semi standard non polar	33892256
Lincomycin,2TBDMS,isomer #6	CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)N(C)C1	3345.8	Semi standard non polar	33892256
Lincomycin,2TBDMS,isomer #7	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C1	3350.9	Semi standard non polar	33892256
Lincomycin,2TBDMS,isomer #8	CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)N(C)C1	3349.0	Semi standard non polar	33892256
Lincomycin,2TBDMS,isomer #9	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[Si](C)(C)C(C)(C)C)N(C)C1	3345.5	Semi standard non polar	33892256
Lincomycin,3TBDMS,isomer #1	CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)N(C)C1	3568.0	Semi standard non polar	33892256
Lincomycin,3TBDMS,isomer #10	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[Si](C)(C)C(C)(C)C)N(C)C1	3571.2	Semi standard non polar	33892256
Lincomycin,3TBDMS,isomer #2	CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)N(C)C1	3566.3	Semi standard non polar	33892256
Lincomycin,3TBDMS,isomer #3	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)[Si](C)(C)C(C)(C)C)N(C)C1	3614.5	Semi standard non polar	33892256
Lincomycin,3TBDMS,isomer #4	CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)N(C)C1	3562.3	Semi standard non polar	33892256
Lincomycin,3TBDMS,isomer #5	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[Si](C)(C)C(C)(C)C)N(C)C1	3592.5	Semi standard non polar	33892256
Lincomycin,3TBDMS,isomer #6	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C1	3608.7	Semi standard non polar	33892256
Lincomycin,3TBDMS,isomer #7	CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)N(C)C1	3516.7	Semi standard non polar	33892256
Lincomycin,3TBDMS,isomer #8	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C1	3564.5	Semi standard non polar	33892256
Lincomycin,3TBDMS,isomer #9	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C1	3560.0	Semi standard non polar	33892256
Lincomycin,4TBDMS,isomer #1	CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)N(C)C1	3683.9	Semi standard non polar	33892256
Lincomycin,4TBDMS,isomer #2	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[Si](C)(C)C(C)(C)C)N(C)C1	3796.3	Semi standard non polar	33892256
Lincomycin,4TBDMS,isomer #3	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C1	3787.7	Semi standard non polar	33892256
Lincomycin,4TBDMS,isomer #4	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C1	3784.9	Semi standard non polar	33892256
Lincomycin,4TBDMS,isomer #5	CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C1	3746.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lincomycin GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-2913000000-d125ca442f4c601e9a39	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lincomycin GC-MS (4 TMS) - 70eV, Positive	splash10-00c0-9602106000-31350d9eb8fe0368bfa6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lincomycin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Lincomycin 10V, Positive-QTOF	splash10-000i-0319200000-139ddcba34e19650ea5f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lincomycin 20V, Positive-QTOF	splash10-004i-2931000000-bed26638dffce4e95302	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lincomycin 40V, Positive-QTOF	splash10-004i-7910000000-7d724ec0afa72d0b45a1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lincomycin 10V, Negative-QTOF	splash10-0a4s-6292200000-03967da3887e930924aa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lincomycin 20V, Negative-QTOF	splash10-0ap1-9213000000-00ec697880a56054289f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lincomycin 40V, Negative-QTOF	splash10-00kg-9531000000-92262505990e7631d58a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lincomycin 10V, Positive-QTOF	splash10-0a4i-0900700000-cd9a0a26391bdfe078b3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lincomycin 20V, Positive-QTOF	splash10-0059-5911100000-5d8c7fc41772fd9bab9d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lincomycin 40V, Positive-QTOF	splash10-01pp-9100000000-217fb752e33a908a4028	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lincomycin 10V, Negative-QTOF	splash10-0a4i-0014900000-d2789e972b45dee526dc	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lincomycin 20V, Negative-QTOF	splash10-0002-9464100000-75f0ff15f86ac44459c1	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lincomycin 40V, Negative-QTOF	splash10-0002-9200000000-d2d2ba061cb2b04d9977	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Lincomycin Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01627	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01627	21059682	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Lincomycin

METLIN ID

Not Available

PubChem Compound

656509

PDB ID

Not Available

ChEBI ID

6472

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

Not Available

Showing metabocard for Lincomycin (HMDB0015564)

MOL for HMDB0015564 (Lincomycin)

3D MOL for HMDB0015564 (Lincomycin)

3D SDF for HMDB0015564 (Lincomycin)

3D-SDF for HMDB0015564 (Lincomycin)

PDB for HMDB0015564 (Lincomycin)

3D PDB for HMDB0015564 (Lincomycin)

SMILES for HMDB0015564 (Lincomycin)

INCHI for HMDB0015564 (Lincomycin)

Structure for HMDB0015564 (Lincomycin)

3D Structure for HMDB0015564 (Lincomycin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra