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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:29:25 UTC

Update Date

2021-09-26 23:04:07 UTC

HMDB ID

HMDB0251851

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Epilincomycin

Description

N-{2-hydroxy-1-[3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboximidic acid belongs to the class of organic compounds known as pyrimidine nucleosides. Pyrimidine nucleosides are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety. Based on a literature review very few articles have been published on N-{2-hydroxy-1-[3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Epilincomycin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Epilincomycin 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

  Mrv1533004191521402D          

 27 28  0  0  0  0            999 V2000
   -1.6703    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348    1.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -0.7481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107   -1.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0254098
     RDKit          3D
Lincomycin A
 61 62  0  0  0  0  0  0  0  0999 V2000
    6.4567    2.3926    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860    1.5386   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746    1.7099   -0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789    1.2963    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    1.4805   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809    0.0964   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235   -0.1514   -1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449    0.5289   -2.2806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359   -1.1513   -0.7569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456   -1.4311   -1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114   -2.8191   -1.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636   -3.2707   -2.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474   -3.7830   -0.7998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383   -1.2273    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607    0.0711    0.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0985    0.8824    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943    2.1838    1.8019 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291    3.2660    2.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3699    0.2944    1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5632    0.5955    2.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4347   -1.2090    0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7375   -1.6373    0.8901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775   -1.4929   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686   -0.5314   -1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.6914    0.2621 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328   -0.3039    1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -0.2055    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4345    2.8977    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6326    3.1170    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947    1.7736    1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9799    1.8359   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750    0.4906   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7567    1.0987   -1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872    2.7582   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    1.8611    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408    2.2253   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166    1.8669    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320   -0.1294   -1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314   -1.7217    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565   -0.7282   -2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144   -2.8035   -2.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718   -4.1363   -2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549   -2.4788   -2.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794   -3.7197   -3.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438   -3.3910    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740   -1.9397    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3255    1.4379   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882    4.3120    2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7367    3.1595    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4879    2.9820    3.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2528    0.7020    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5164    0.5318    2.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508   -1.6500    1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8529   -2.1120    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008   -2.5134   -0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5427   -0.3006   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008    0.2287    1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982    0.2699    2.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495   -1.2565    2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3388   -0.3994    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478   -0.6998   -0.4138 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  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 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

  Mrv1533004191521402D          

 27 28  0  0  0  0            999 V2000
   -1.6703    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348    1.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -0.7481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107   -1.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251851

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1CC(N(C)C1)C(=O)NC(C(C)O)C1OC(SC)C(O)C(O)C1O

> <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)

> <INCHI_KEY>
OJMMVQQUTAEWLP-UHFFFAOYSA-N

> <FORMULA>
C18H34N2O6S

> <MOLECULAR_WEIGHT>
406.54

> <EXACT_MASS>
406.213757997

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
43.49749924083537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-hydroxy-1-[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>
12.974957082319083

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.365502680731499

> <JCHEM_PKA_STRONGEST_BASIC>
7.970140139750563

> <JCHEM_POLAR_SURFACE_AREA>
122.49000000000002

> <JCHEM_REFRACTIVITY>
102.66629999999999

> <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

$$$$

HMDB0254098
     RDKit          3D
Lincomycin A
 61 62  0  0  0  0  0  0  0  0999 V2000
    6.4567    2.3926    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860    1.5386   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746    1.7099   -0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789    1.2963    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    1.4805   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809    0.0964   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235   -0.1514   -1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449    0.5289   -2.2806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359   -1.1513   -0.7569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456   -1.4311   -1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114   -2.8191   -1.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636   -3.2707   -2.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474   -3.7830   -0.7998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383   -1.2273    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607    0.0711    0.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0985    0.8824    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943    2.1838    1.8019 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291    3.2660    2.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3699    0.2944    1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5632    0.5955    2.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4347   -1.2090    0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7375   -1.6373    0.8901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775   -1.4929   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686   -0.5314   -1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.6914    0.2621 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328   -0.3039    1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -0.2055    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4345    2.8977    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6326    3.1170    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947    1.7736    1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9799    1.8359   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750    0.4906   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7567    1.0987   -1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872    2.7582   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    1.8611    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408    2.2253   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166    1.8669    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320   -0.1294   -1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314   -1.7217    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565   -0.7282   -2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144   -2.8035   -2.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718   -4.1363   -2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549   -2.4788   -2.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794   -3.7197   -3.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438   -3.3910    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740   -1.9397    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3255    1.4379   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882    4.3120    2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7367    3.1595    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4879    2.9820    3.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2528    0.7020    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5164    0.5318    2.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508   -1.6500    1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8529   -2.1120    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008   -2.5134   -0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5427   -0.3006   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008    0.2287    1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982    0.2699    2.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495   -1.2565    2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3388   -0.3994    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478   -0.6998   -0.4138 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  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 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                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -3.118   4.056   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.492   2.650   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.960   2.489   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.334   1.082   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.173   0.762   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.073  -1.396   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.393  -2.903   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.104  -0.252   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   20  S   UNK     0       6.668  -8.470   0.000  0.00  0.00           S+0
HETATM   21  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    4                                                       
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   17   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0257956
HETATM    1  C1  UNL     1       6.574   1.610  -1.650  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.343   1.228  -0.216  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.902   1.315   0.206  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.990   0.442  -0.571  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.576   0.615  -0.059  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.932  -0.652  -0.669  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.790  -1.083   0.142  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.766  -2.226   0.632  1.00  0.00           O  
HETATM    9  N1  UNL     1      -0.333  -0.223   0.404  1.00  0.00           N  
HETATM   10  C8  UNL     1      -1.427  -0.683   1.199  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.487   0.136   2.470  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.625  -0.309   3.362  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.668   1.496   2.222  1.00  0.00           O  
HETATM   14  C11 UNL     1      -2.735  -0.642   0.449  1.00  0.00           C  
HETATM   15  O3  UNL     1      -3.061   0.641   0.031  1.00  0.00           O  
HETATM   16  C12 UNL     1      -4.396   0.687  -0.260  1.00  0.00           C  
HETATM   17  S1  UNL     1      -4.744   2.347  -0.949  1.00  0.00           S  
HETATM   18  C13 UNL     1      -4.491   3.615   0.332  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.875  -0.313  -1.252  1.00  0.00           C  
HETATM   20  O4  UNL     1      -5.111   0.282  -2.515  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.061  -1.548  -1.376  1.00  0.00           C  
HETATM   22  O5  UNL     1      -4.710  -2.680  -0.845  1.00  0.00           O  
HETATM   23  C16 UNL     1      -2.689  -1.496  -0.801  1.00  0.00           C  
HETATM   24  O6  UNL     1      -1.850  -0.855  -1.722  1.00  0.00           O  
HETATM   25  N2  UNL     1       2.969  -1.573  -0.864  1.00  0.00           N  
HETATM   26  C17 UNL     1       2.809  -2.924  -0.445  1.00  0.00           C  
HETATM   27  C18 UNL     1       4.186  -1.039  -0.286  1.00  0.00           C  
HETATM   28  H1  UNL     1       6.120   2.598  -1.878  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.288   0.825  -2.365  1.00  0.00           H  
HETATM   30  H3  UNL     1       7.676   1.759  -1.777  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.782   0.229  -0.023  1.00  0.00           H  
HETATM   32  H5  UNL     1       6.911   1.966   0.415  1.00  0.00           H  
HETATM   33  H6  UNL     1       4.852   1.023   1.269  1.00  0.00           H  
HETATM   34  H7  UNL     1       4.551   2.362   0.140  1.00  0.00           H  
HETATM   35  H8  UNL     1       3.969   0.646  -1.655  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.099   1.530  -0.405  1.00  0.00           H  
HETATM   37  H10 UNL     1       2.561   0.525   1.066  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.506  -0.249  -1.648  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.292   0.733  -0.016  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.243  -1.729   1.515  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.548   0.029   3.045  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.334  -0.079   4.406  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.563   0.255   3.172  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.752  -1.409   3.295  1.00  0.00           H  
HETATM   45  H18 UNL     1      -0.864   2.032   2.448  1.00  0.00           H  
HETATM   46  H19 UNL     1      -3.557  -1.039   1.077  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.967   0.643   0.702  1.00  0.00           H  
HETATM   48  H21 UNL     1      -3.409   3.623   0.578  1.00  0.00           H  
HETATM   49  H22 UNL     1      -5.131   3.404   1.226  1.00  0.00           H  
HETATM   50  H23 UNL     1      -4.730   4.594  -0.105  1.00  0.00           H  
HETATM   51  H24 UNL     1      -5.907  -0.634  -0.916  1.00  0.00           H  
HETATM   52  H25 UNL     1      -5.701  -0.373  -2.993  1.00  0.00           H  
HETATM   53  H26 UNL     1      -3.954  -1.778  -2.477  1.00  0.00           H  
HETATM   54  H27 UNL     1      -5.038  -2.476   0.068  1.00  0.00           H  
HETATM   55  H28 UNL     1      -2.345  -2.528  -0.586  1.00  0.00           H  
HETATM   56  H29 UNL     1      -2.289   0.008  -1.933  1.00  0.00           H  
HETATM   57  H30 UNL     1       1.944  -3.443  -0.899  1.00  0.00           H  
HETATM   58  H31 UNL     1       3.704  -3.523  -0.826  1.00  0.00           H  
HETATM   59  H32 UNL     1       2.887  -3.072   0.667  1.00  0.00           H  
HETATM   60  H33 UNL     1       4.102  -1.174   0.820  1.00  0.00           H  
HETATM   61  H34 UNL     1       5.099  -1.444  -0.718  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

HMDB0254098
     RDKit          3D
Lincomycin A
 61 62  0  0  0  0  0  0  0  0999 V2000
    6.4567    2.3926    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860    1.5386   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746    1.7099   -0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789    1.2963    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    1.4805   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809    0.0964   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235   -0.1514   -1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449    0.5289   -2.2806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359   -1.1513   -0.7569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456   -1.4311   -1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114   -2.8191   -1.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636   -3.2707   -2.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474   -3.7830   -0.7998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383   -1.2273    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607    0.0711    0.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0985    0.8824    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943    2.1838    1.8019 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291    3.2660    2.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3699    0.2944    1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5632    0.5955    2.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4347   -1.2090    0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7375   -1.6373    0.8901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775   -1.4929   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686   -0.5314   -1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.6914    0.2621 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328   -0.3039    1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -0.2055    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4345    2.8977    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6326    3.1170    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947    1.7736    1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9799    1.8359   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750    0.4906   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7567    1.0987   -1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872    2.7582   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    1.8611    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408    2.2253   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166    1.8669    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320   -0.1294   -1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314   -1.7217    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565   -0.7282   -2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144   -2.8035   -2.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718   -4.1363   -2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549   -2.4788   -2.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794   -3.7197   -3.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438   -3.3910    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740   -1.9397    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3255    1.4379   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882    4.3120    2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7367    3.1595    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4879    2.9820    3.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2528    0.7020    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5164    0.5318    2.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508   -1.6500    1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8529   -2.1120    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008   -2.5134   -0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5427   -0.3006   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008    0.2287    1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982    0.2699    2.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495   -1.2565    2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3388   -0.3994    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478   -0.6998   -0.4138 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  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 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
N-{2-hydroxy-1-[3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboximidate	Generator
N-{2-hydroxy-1-[3,4,5-trihydroxy-6-(methylsulphanyl)oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboximidate	Generator
N-{2-hydroxy-1-[3,4,5-trihydroxy-6-(methylsulphanyl)oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboximidic acid	Generator
Hemihydrate lincomycin monohydrochloride	MeSH
Lincocin	MeSH
Lincomycin monohydrochloride, (2S-cis)-isomer	MeSH
Lincomycin monohydrochloride, (L-threo)-isomer	MeSH
Lincomycin monohydrochloride, hemihydrate	MeSH
Epilincomycin	MeSH
Lincolnensin	MeSH
Lincomycin	MeSH
Lincomycin monohydrochloride	MeSH
Lincomycin, (L-threo)-isomer	MeSH
Lincomycin a	MeSH
Lincomycin hydrochloride	MeSH
Lincomycin, (2S-cis)-isomer	MeSH

Chemical Formula

C₁₈H₃₄N₂O₆S

Average Molecular Weight

406.54

Monoisotopic Molecular Weight

406.213757997

IUPAC Name

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

Traditional Name

lincomycin

CAS Registry Number

Not Available

SMILES

CCCC1CC(N(C)C1)C(=O)NC(C(C)O)C1OC(SC)C(O)C(O)C1O

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)

InChI Key

OJMMVQQUTAEWLP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine nucleosides. Pyrimidine nucleosides are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleosides

Sub Class

Not Available

Direct Parent

Pyrimidine nucleosides

Alternative Parents

Substituents

Pyrimidine nucleoside
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
N-acyl urea
Ureide
Pyrimidone
1,3-diazinane
Monosaccharide
Pyrimidine
Dicarboximide
Tetrahydrofuran
Urea
Secondary alcohol
Carbonic acid derivative
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Azacycle
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	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	43.5 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
DeepCCS	[M+H]+	194.707	30932474
DeepCCS	[M-H]-	192.186	30932474
DeepCCS	[M-2H]-	226.641	30932474
DeepCCS	[M+Na]+	201.869	30932474
AllCCS	[M+H]+	199.7	32859911
AllCCS	[M+H-H2O]+	197.5	32859911
AllCCS	[M+NH4]+	201.8	32859911
AllCCS	[M+Na]+	202.3	32859911
AllCCS	[M-H]-	193.7	32859911
AllCCS	[M+Na-2H]-	194.7	32859911
AllCCS	[M+HCOO]-	196.1	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Epilincomycin,1TMS,isomer #1	CCCC1CC(C(=O)NC(C(C)O[Si](C)(C)C)C2OC(SC)C(O)C(O)C2O)N(C)C1	3188.1	Semi standard non polar	33892256
Epilincomycin,1TMS,isomer #1	CCCC1CC(C(=O)NC(C(C)O[Si](C)(C)C)C2OC(SC)C(O)C(O)C2O)N(C)C1	2880.3	Standard non polar	33892256
Epilincomycin,1TMS,isomer #1	CCCC1CC(C(=O)NC(C(C)O[Si](C)(C)C)C2OC(SC)C(O)C(O)C2O)N(C)C1	4636.3	Standard polar	33892256
Epilincomycin,1TMS,isomer #2	CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O[Si](C)(C)C)C(O)C2O)N(C)C1	3094.0	Semi standard non polar	33892256
Epilincomycin,1TMS,isomer #2	CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O[Si](C)(C)C)C(O)C2O)N(C)C1	2851.7	Standard non polar	33892256
Epilincomycin,1TMS,isomer #2	CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O[Si](C)(C)C)C(O)C2O)N(C)C1	4596.0	Standard polar	33892256
Epilincomycin,1TMS,isomer #3	CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O[Si](C)(C)C)C2O)N(C)C1	3093.6	Semi standard non polar	33892256
Epilincomycin,1TMS,isomer #3	CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O[Si](C)(C)C)C2O)N(C)C1	2845.1	Standard non polar	33892256
Epilincomycin,1TMS,isomer #3	CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O[Si](C)(C)C)C2O)N(C)C1	4624.6	Standard polar	33892256
Epilincomycin,1TMS,isomer #4	CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O[Si](C)(C)C)N(C)C1	3094.7	Semi standard non polar	33892256
Epilincomycin,1TMS,isomer #4	CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O[Si](C)(C)C)N(C)C1	2842.3	Standard non polar	33892256
Epilincomycin,1TMS,isomer #4	CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O[Si](C)(C)C)N(C)C1	4608.8	Standard polar	33892256
Epilincomycin,2TMS,isomer #5	CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)N(C)C1	3055.1	Semi standard non polar	33892256
Epilincomycin,2TMS,isomer #5	CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)N(C)C1	2952.7	Standard non polar	33892256
Epilincomycin,2TMS,isomer #5	CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)N(C)C1	4147.9	Standard polar	33892256
Epilincomycin,2TMS,isomer #6	CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)N(C)C1	3050.1	Semi standard non polar	33892256
Epilincomycin,2TMS,isomer #6	CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)N(C)C1	2967.2	Standard non polar	33892256
Epilincomycin,2TMS,isomer #6	CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)N(C)C1	4205.7	Standard polar	33892256
Epilincomycin,3TMS,isomer #5	CCCC1CC(C(=O)N(C(C(C)O[Si](C)(C)C)C2OC(SC)C(O)C(O[Si](C)(C)C)C2O)[Si](C)(C)C)N(C)C1	3061.4	Semi standard non polar	33892256
Epilincomycin,3TMS,isomer #5	CCCC1CC(C(=O)N(C(C(C)O[Si](C)(C)C)C2OC(SC)C(O)C(O[Si](C)(C)C)C2O)[Si](C)(C)C)N(C)C1	3074.7	Standard non polar	33892256
Epilincomycin,3TMS,isomer #5	CCCC1CC(C(=O)N(C(C(C)O[Si](C)(C)C)C2OC(SC)C(O)C(O[Si](C)(C)C)C2O)[Si](C)(C)C)N(C)C1	3904.6	Standard polar	33892256
Epilincomycin,3TMS,isomer #8	CCCC1CC(C(=O)N(C(C(C)O)C2OC(SC)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)[Si](C)(C)C)N(C)C1	3015.2	Semi standard non polar	33892256
Epilincomycin,3TMS,isomer #8	CCCC1CC(C(=O)N(C(C(C)O)C2OC(SC)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)[Si](C)(C)C)N(C)C1	3048.0	Standard non polar	33892256
Epilincomycin,3TMS,isomer #8	CCCC1CC(C(=O)N(C(C(C)O)C2OC(SC)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)[Si](C)(C)C)N(C)C1	3820.1	Standard polar	33892256
Epilincomycin,4TMS,isomer #1	CCCC1CC(C(=O)NC(C(C)O[Si](C)(C)C)C2OC(SC)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)N(C)C1	2954.7	Semi standard non polar	33892256
Epilincomycin,4TMS,isomer #1	CCCC1CC(C(=O)NC(C(C)O[Si](C)(C)C)C2OC(SC)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)N(C)C1	3060.0	Standard non polar	33892256
Epilincomycin,4TMS,isomer #1	CCCC1CC(C(=O)NC(C(C)O[Si](C)(C)C)C2OC(SC)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)N(C)C1	3477.9	Standard polar	33892256
Epilincomycin,4TMS,isomer #3	CCCC1CC(C(=O)N(C(C(C)O[Si](C)(C)C)C2OC(SC)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)[Si](C)(C)C)N(C)C1	3062.5	Semi standard non polar	33892256
Epilincomycin,4TMS,isomer #3	CCCC1CC(C(=O)N(C(C(C)O[Si](C)(C)C)C2OC(SC)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)[Si](C)(C)C)N(C)C1	3122.8	Standard non polar	33892256
Epilincomycin,4TMS,isomer #3	CCCC1CC(C(=O)N(C(C(C)O[Si](C)(C)C)C2OC(SC)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)[Si](C)(C)C)N(C)C1	3600.2	Standard polar	33892256
Epilincomycin,5TMS,isomer #1	CCCC1CC(C(=O)N(C(C(C)O[Si](C)(C)C)C2OC(SC)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)[Si](C)(C)C)N(C)C1	3080.5	Semi standard non polar	33892256
Epilincomycin,5TMS,isomer #1	CCCC1CC(C(=O)N(C(C(C)O[Si](C)(C)C)C2OC(SC)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)[Si](C)(C)C)N(C)C1	3111.4	Standard non polar	33892256
Epilincomycin,5TMS,isomer #1	CCCC1CC(C(=O)N(C(C(C)O[Si](C)(C)C)C2OC(SC)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)[Si](C)(C)C)N(C)C1	3245.4	Standard polar	33892256
Epilincomycin,1TBDMS,isomer #3	CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)N(C)C1	3315.0	Semi standard non polar	33892256
Epilincomycin,1TBDMS,isomer #3	CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)N(C)C1	3104.7	Standard non polar	33892256
Epilincomycin,1TBDMS,isomer #3	CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)N(C)C1	4615.2	Standard polar	33892256
Epilincomycin,1TBDMS,isomer #5	CCCC1CC(C(=O)N(C(C(C)O)C2OC(SC)C(O)C(O)C2O)[Si](C)(C)C(C)(C)C)N(C)C1	3279.0	Semi standard non polar	33892256
Epilincomycin,1TBDMS,isomer #5	CCCC1CC(C(=O)N(C(C(C)O)C2OC(SC)C(O)C(O)C2O)[Si](C)(C)C(C)(C)C)N(C)C1	3135.6	Standard non polar	33892256
Epilincomycin,1TBDMS,isomer #5	CCCC1CC(C(=O)N(C(C(C)O)C2OC(SC)C(O)C(O)C2O)[Si](C)(C)C(C)(C)C)N(C)C1	4586.0	Standard polar	33892256
Epilincomycin,2TBDMS,isomer #1	CCCC1CC(C(=O)NC(C(C)O[Si](C)(C)C(C)(C)C)C2OC(SC)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)N(C)C1	3575.6	Semi standard non polar	33892256
Epilincomycin,2TBDMS,isomer #1	CCCC1CC(C(=O)NC(C(C)O[Si](C)(C)C(C)(C)C)C2OC(SC)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)N(C)C1	3437.6	Standard non polar	33892256
Epilincomycin,2TBDMS,isomer #1	CCCC1CC(C(=O)NC(C(C)O[Si](C)(C)C(C)(C)C)C2OC(SC)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)N(C)C1	4257.6	Standard polar	33892256
Epilincomycin,2TBDMS,isomer #4	CCCC1CC(C(=O)N(C(C(C)O[Si](C)(C)C(C)(C)C)C2OC(SC)C(O)C(O)C2O)[Si](C)(C)C(C)(C)C)N(C)C1	3556.3	Semi standard non polar	33892256
Epilincomycin,2TBDMS,isomer #4	CCCC1CC(C(=O)N(C(C(C)O[Si](C)(C)C(C)(C)C)C2OC(SC)C(O)C(O)C2O)[Si](C)(C)C(C)(C)C)N(C)C1	3456.7	Standard non polar	33892256
Epilincomycin,2TBDMS,isomer #4	CCCC1CC(C(=O)N(C(C(C)O[Si](C)(C)C(C)(C)C)C2OC(SC)C(O)C(O)C2O)[Si](C)(C)C(C)(C)C)N(C)C1	4267.1	Standard polar	33892256
Epilincomycin,2TBDMS,isomer #9	CCCC1CC(C(=O)N(C(C(C)O)C2OC(SC)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)[Si](C)(C)C(C)(C)C)N(C)C1	3473.3	Semi standard non polar	33892256
Epilincomycin,2TBDMS,isomer #9	CCCC1CC(C(=O)N(C(C(C)O)C2OC(SC)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)[Si](C)(C)C(C)(C)C)N(C)C1	3417.8	Standard non polar	33892256
Epilincomycin,2TBDMS,isomer #9	CCCC1CC(C(=O)N(C(C(C)O)C2OC(SC)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)[Si](C)(C)C(C)(C)C)N(C)C1	4249.8	Standard polar	33892256
Epilincomycin,3TBDMS,isomer #1	CCCC1CC(C(=O)NC(C(C)O[Si](C)(C)C(C)(C)C)C2OC(SC)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)N(C)C1	3707.5	Semi standard non polar	33892256
Epilincomycin,3TBDMS,isomer #1	CCCC1CC(C(=O)NC(C(C)O[Si](C)(C)C(C)(C)C)C2OC(SC)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)N(C)C1	3616.9	Standard non polar	33892256
Epilincomycin,3TBDMS,isomer #1	CCCC1CC(C(=O)NC(C(C)O[Si](C)(C)C(C)(C)C)C2OC(SC)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)N(C)C1	4001.0	Standard polar	33892256
Epilincomycin,3TBDMS,isomer #2	CCCC1CC(C(=O)NC(C(C)O[Si](C)(C)C(C)(C)C)C2OC(SC)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)N(C)C1	3699.5	Semi standard non polar	33892256
Epilincomycin,3TBDMS,isomer #2	CCCC1CC(C(=O)NC(C(C)O[Si](C)(C)C(C)(C)C)C2OC(SC)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)N(C)C1	3651.7	Standard non polar	33892256
Epilincomycin,3TBDMS,isomer #2	CCCC1CC(C(=O)NC(C(C)O[Si](C)(C)C(C)(C)C)C2OC(SC)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)N(C)C1	4042.2	Standard polar	33892256
Epilincomycin,3TBDMS,isomer #6	CCCC1CC(C(=O)N(C(C(C)O[Si](C)(C)C(C)(C)C)C2OC(SC)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C1	3750.4	Semi standard non polar	33892256
Epilincomycin,3TBDMS,isomer #6	CCCC1CC(C(=O)N(C(C(C)O[Si](C)(C)C(C)(C)C)C2OC(SC)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C1	3662.8	Standard non polar	33892256
Epilincomycin,3TBDMS,isomer #6	CCCC1CC(C(=O)N(C(C(C)O[Si](C)(C)C(C)(C)C)C2OC(SC)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C1	4038.7	Standard polar	33892256
Epilincomycin,3TBDMS,isomer #8	CCCC1CC(C(=O)N(C(C(C)O)C2OC(SC)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)[Si](C)(C)C(C)(C)C)N(C)C1	3684.1	Semi standard non polar	33892256
Epilincomycin,3TBDMS,isomer #8	CCCC1CC(C(=O)N(C(C(C)O)C2OC(SC)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)[Si](C)(C)C(C)(C)C)N(C)C1	3605.1	Standard non polar	33892256
Epilincomycin,3TBDMS,isomer #8	CCCC1CC(C(=O)N(C(C(C)O)C2OC(SC)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)[Si](C)(C)C(C)(C)C)N(C)C1	3994.1	Standard polar	33892256
Epilincomycin,3TBDMS,isomer #9	CCCC1CC(C(=O)N(C(C(C)O)C2OC(SC)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C1	3684.0	Semi standard non polar	33892256
Epilincomycin,3TBDMS,isomer #9	CCCC1CC(C(=O)N(C(C(C)O)C2OC(SC)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C1	3632.3	Standard non polar	33892256
Epilincomycin,3TBDMS,isomer #9	CCCC1CC(C(=O)N(C(C(C)O)C2OC(SC)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C1	4028.8	Standard polar	33892256
Epilincomycin,4TBDMS,isomer #2	CCCC1CC(C(=O)N(C(C(C)O[Si](C)(C)C(C)(C)C)C2OC(SC)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)[Si](C)(C)C(C)(C)C)N(C)C1	3920.1	Semi standard non polar	33892256
Epilincomycin,4TBDMS,isomer #2	CCCC1CC(C(=O)N(C(C(C)O[Si](C)(C)C(C)(C)C)C2OC(SC)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)[Si](C)(C)C(C)(C)C)N(C)C1	3810.0	Standard non polar	33892256
Epilincomycin,4TBDMS,isomer #2	CCCC1CC(C(=O)N(C(C(C)O[Si](C)(C)C(C)(C)C)C2OC(SC)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)[Si](C)(C)C(C)(C)C)N(C)C1	3810.9	Standard polar	33892256
Epilincomycin,4TBDMS,isomer #4	CCCC1CC(C(=O)N(C(C(C)O[Si](C)(C)C(C)(C)C)C2OC(SC)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C1	3928.0	Semi standard non polar	33892256
Epilincomycin,4TBDMS,isomer #4	CCCC1CC(C(=O)N(C(C(C)O[Si](C)(C)C(C)(C)C)C2OC(SC)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C1	3809.0	Standard non polar	33892256
Epilincomycin,4TBDMS,isomer #4	CCCC1CC(C(=O)N(C(C(C)O[Si](C)(C)C(C)(C)C)C2OC(SC)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C1	3821.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Epilincomycin GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9887000000-c35a57600c0341837973	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epilincomycin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epilincomycin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epilincomycin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epilincomycin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epilincomycin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epilincomycin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epilincomycin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epilincomycin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epilincomycin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epilincomycin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epilincomycin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epilincomycin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epilincomycin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epilincomycin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epilincomycin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epilincomycin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epilincomycin GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epilincomycin GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epilincomycin GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epilincomycin GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epilincomycin GC-MS (TMS_4_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epilincomycin GC-MS (TMS_4_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epilincomycin GC-MS (TMS_4_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epilincomycin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Epilincomycin 15V, Negative-QTOF	splash10-0a4i-0000900000-1207ab4ee7b3dd6c8b0a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Epilincomycin 30V, Positive-QTOF	splash10-004i-0901100000-2367ad0be3d05a757693	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Epilincomycin 45V, Positive-QTOF	splash10-004i-0900000000-70466cfb7e0692d073a0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Epilincomycin 30V, Negative-QTOF	splash10-01di-6940000000-7d27604c521edcea039f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Epilincomycin 60V, Negative-QTOF	splash10-01b9-9710000000-fb3dcec1e1e39b277f03	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Epilincomycin 15V, Positive-QTOF	splash10-0a4i-0000900000-4e5737dbb8b17e17b63b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Epilincomycin 60V, Positive-QTOF	splash10-004i-0900000000-685eb96d2a9dbad6eaf2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Epilincomycin 45V, Negative-QTOF	splash10-01b9-7930000000-6442a8611cf027b08a00	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epilincomycin 10V, Positive-QTOF	splash10-0a4i-0000900000-7bf5e85a08c1eff397b7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epilincomycin 20V, Positive-QTOF	splash10-0a6r-5913500000-59953de620d57fd664e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epilincomycin 40V, Positive-QTOF	splash10-0400-9610000000-b126c7cd4b3d8944ec5e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epilincomycin 10V, Negative-QTOF	splash10-0a4i-2034900000-c928e0687db0c28f4f33	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epilincomycin 20V, Negative-QTOF	splash10-0002-7192200000-e5425f91f8c40bd16993	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epilincomycin 40V, Negative-QTOF	splash10-0002-9500000000-6d55f96df06de0b1fd8f	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

3791

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3928

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 Epilincomycin (HMDB0251851)

MOL for HMDB0251851 (Epilincomycin)

3D MOL for HMDB0251851 (Epilincomycin)

3D SDF for HMDB0251851 (Epilincomycin)

3D-SDF for HMDB0251851 (Epilincomycin)

PDB for HMDB0251851 (Epilincomycin)

3D PDB for HMDB0251851 (Epilincomycin)

SMILES for HMDB0251851 (Epilincomycin)

INCHI for HMDB0251851 (Epilincomycin)

Structure for HMDB0251851 (Epilincomycin)

3D Structure for HMDB0251851 (Epilincomycin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra