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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:27:15 UTC

Update Date

2021-09-26 23:08:08 UTC

HMDB ID

HMDB0254257

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lykurim

Description

2-[(2,3-dihydroxy-4-{[2-(methanesulfonyloxy)ethyl]amino}butyl)amino]ethyl methanesulfonate belongs to the class of organic compounds known as organosulfonic acid esters. These are esters of sulfonic acid, which have the general structure RS(=O)2OR' (R,R' = organyl, not H). Based on a literature review very few articles have been published on 2-[(2,3-dihydroxy-4-{[2-(methanesulfonyloxy)ethyl]amino}butyl)amino]ethyl methanesulfonate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lykurim is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lykurim 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

HMDB0257246
     RDKit          3D
Ritrosulfan
 46 45  0  0  0  0  0  0  0  0999 V2000
   -6.1701    1.4059    1.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2043   -0.0527    2.3153 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.1288   -1.2507    2.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -0.0171    3.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9797   -0.2666    1.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381   -0.3916   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471   -0.5451   -1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950    0.5989   -1.0911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643    0.6302   -2.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706   -0.3661   -1.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383   -0.2023   -2.9926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731   -0.1249   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112    1.1362   -0.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967   -1.2338   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014   -1.3116   -1.6073 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651   -0.2944   -1.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747   -0.2560   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435   -0.0709    0.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3465   -0.0796    1.5698 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.1536    1.1083    2.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4493   -1.4394    2.2556 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6272    0.1830    0.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9339    1.4744    2.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6665    1.3245    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5061    2.2754    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0694   -1.3301   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0889    0.4517   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8135   -0.6354   -2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471   -1.4565   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8722    1.4777   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913    1.6513   -2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300    0.5757   -3.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577   -1.4023   -1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981   -1.0402   -3.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2146   -0.1803    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    1.4190    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -1.0965    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238   -2.1935   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423   -2.2508   -1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505    0.7327   -1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637   -0.4883   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149    0.6323   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756   -1.1208   -0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072    2.1213    2.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3924    0.7484    3.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121    1.1509    3.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
M  END


  Mrv1652309112115272D          

 22 21  0  0  0  0            999 V2000
    0.1401    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 11 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254257

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)(=O)OCCNCC(O)C(O)CNCCOS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H24N2O8S2/c1-21(15,16)19-5-3-11-7-9(13)10(14)8-12-4-6-20-22(2,17)18/h9-14H,3-8H2,1-2H3

> <INCHI_KEY>
BYZJBHCTZJGJFV-UHFFFAOYSA-N

> <FORMULA>
C10H24N2O8S2

> <MOLECULAR_WEIGHT>
364.43

> <EXACT_MASS>
364.097408089

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.11615850067196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2,3-dihydroxy-4-{[2-(methanesulfonyloxy)ethyl]amino}butyl)amino]ethyl methanesulfonate

> <ALOGPS_LOGP>
-2.13

> <JCHEM_LOGP>
-3.3258273499999995

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.945420804582831

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.509502849002814

> <JCHEM_PKA_STRONGEST_BASIC>
8.338383149834169

> <JCHEM_POLAR_SURFACE_AREA>
151.26

> <JCHEM_REFRACTIVITY>
77.43239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2,3-dihydroxy-4-{[2-(methanesulfonyloxy)ethyl]amino}butyl)amino]ethyl methanesulfonate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257246
     RDKit          3D
Ritrosulfan
 46 45  0  0  0  0  0  0  0  0999 V2000
   -6.1701    1.4059    1.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2043   -0.0527    2.3153 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.1288   -1.2507    2.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -0.0171    3.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9797   -0.2666    1.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381   -0.3916   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471   -0.5451   -1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950    0.5989   -1.0911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643    0.6302   -2.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706   -0.3661   -1.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383   -0.2023   -2.9926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731   -0.1249   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112    1.1362   -0.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967   -1.2338   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014   -1.3116   -1.6073 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651   -0.2944   -1.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747   -0.2560   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435   -0.0709    0.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3465   -0.0796    1.5698 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.1536    1.1083    2.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4493   -1.4394    2.2556 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6272    0.1830    0.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9339    1.4744    2.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6665    1.3245    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5061    2.2754    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0694   -1.3301   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0889    0.4517   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8135   -0.6354   -2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471   -1.4565   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8722    1.4777   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913    1.6513   -2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300    0.5757   -3.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577   -1.4023   -1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981   -1.0402   -3.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2146   -0.1803    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    1.4190    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -1.0965    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238   -2.1935   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423   -2.2508   -1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505    0.7327   -1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637   -0.4883   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149    0.6323   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756   -1.1208   -0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072    2.1213    2.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3924    0.7484    3.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121    1.1509    3.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.262   3.231   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       1.595   4.001   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       2.365   2.667   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.825   5.335   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.929   4.771   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       6.930   4.001   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      13.598   4.771   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      17.599   4.001   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0      18.933   4.771   0.000  0.00  0.00           S+0
HETATM   18  O   UNK     0      20.267   5.541   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      19.703   3.437   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      18.163   6.105   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.931   6.311   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.597   2.461   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21   11                                                            
CONECT   22   10                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0254257
HETATM    1  C1  UNL     1       7.086   1.179  -0.034  1.00  0.00           C  
HETATM    2  S1  UNL     1       6.653  -0.545   0.153  1.00  0.00           S  
HETATM    3  O1  UNL     1       7.694  -1.285   0.847  1.00  0.00           O  
HETATM    4  O2  UNL     1       6.811  -1.050  -1.401  1.00  0.00           O  
HETATM    5  O3  UNL     1       5.114  -0.817   0.482  1.00  0.00           O  
HETATM    6  C2  UNL     1       4.220  -0.021   1.050  1.00  0.00           C  
HETATM    7  C3  UNL     1       3.252   0.132  -0.242  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.074   0.918   0.104  1.00  0.00           N  
HETATM    9  C4  UNL     1       1.081  -0.028   0.593  1.00  0.00           C  
HETATM   10  C5  UNL     1       0.280  -0.474  -0.615  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.500   0.582  -0.998  1.00  0.00           O  
HETATM   12  C6  UNL     1      -0.592  -1.676  -0.235  1.00  0.00           C  
HETATM   13  O5  UNL     1       0.481  -2.631   0.162  1.00  0.00           O  
HETATM   14  C7  UNL     1      -1.337  -1.465   1.031  1.00  0.00           C  
HETATM   15  N2  UNL     1      -2.465  -0.560   1.046  1.00  0.00           N  
HETATM   16  C8  UNL     1      -3.512  -1.220   0.201  1.00  0.00           C  
HETATM   17  C9  UNL     1      -4.786  -0.443   0.084  1.00  0.00           C  
HETATM   18  O6  UNL     1      -4.540   0.703  -0.637  1.00  0.00           O  
HETATM   19  S2  UNL     1      -5.652   1.782  -1.060  1.00  0.00           S  
HETATM   20  C10 UNL     1      -6.976   2.188   0.022  1.00  0.00           C  
HETATM   21  O7  UNL     1      -4.896   3.121  -1.294  1.00  0.00           O  
HETATM   22  O8  UNL     1      -6.239   1.426  -2.416  1.00  0.00           O  
HETATM   23  H1  UNL     1       8.072   1.167  -0.539  1.00  0.00           H  
HETATM   24  H2  UNL     1       6.416   1.652  -0.805  1.00  0.00           H  
HETATM   25  H3  UNL     1       7.166   1.737   0.899  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.573   0.979   1.325  1.00  0.00           H  
HETATM   27  H5  UNL     1       3.597  -0.424   1.803  1.00  0.00           H  
HETATM   28  H6  UNL     1       3.951   0.993  -0.744  1.00  0.00           H  
HETATM   29  H7  UNL     1       3.271  -0.730  -0.853  1.00  0.00           H  
HETATM   30  H8  UNL     1       1.774   1.310  -0.870  1.00  0.00           H  
HETATM   31  H9  UNL     1       1.688  -0.930   0.931  1.00  0.00           H  
HETATM   32  H10 UNL     1       0.589   0.394   1.409  1.00  0.00           H  
HETATM   33  H11 UNL     1       0.920  -0.763  -1.415  1.00  0.00           H  
HETATM   34  H12 UNL     1      -0.236   1.437  -0.529  1.00  0.00           H  
HETATM   35  H13 UNL     1      -1.108  -2.061  -1.038  1.00  0.00           H  
HETATM   36  H14 UNL     1      -0.037  -3.482   0.203  1.00  0.00           H  
HETATM   37  H15 UNL     1      -0.675  -1.144   1.887  1.00  0.00           H  
HETATM   38  H16 UNL     1      -1.728  -2.487   1.374  1.00  0.00           H  
HETATM   39  H17 UNL     1      -2.187   0.364   0.632  1.00  0.00           H  
HETATM   40  H18 UNL     1      -3.701  -2.210   0.733  1.00  0.00           H  
HETATM   41  H19 UNL     1      -3.043  -1.463  -0.754  1.00  0.00           H  
HETATM   42  H20 UNL     1      -5.153  -0.157   1.136  1.00  0.00           H  
HETATM   43  H21 UNL     1      -5.625  -1.034  -0.285  1.00  0.00           H  
HETATM   44  H22 UNL     1      -7.577   3.036  -0.463  1.00  0.00           H  
HETATM   45  H23 UNL     1      -6.566   2.642   0.976  1.00  0.00           H  
HETATM   46  H24 UNL     1      -7.632   1.358   0.318  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   30
CONECT    9   10   31   32
CONECT   10   11   12   33
CONECT   11   34
CONECT   12   13   14   35
CONECT   13   36
CONECT   14   15   37   38
CONECT   15   16   39
CONECT   16   17   40   41
CONECT   17   18   42   43
CONECT   18   19
CONECT   19   20   21   21   22
CONECT   19   22
CONECT   20   44   45   46
END

HMDB0257246
     RDKit          3D
Ritrosulfan
 46 45  0  0  0  0  0  0  0  0999 V2000
   -6.1701    1.4059    1.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2043   -0.0527    2.3153 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.1288   -1.2507    2.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -0.0171    3.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9797   -0.2666    1.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381   -0.3916   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471   -0.5451   -1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950    0.5989   -1.0911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643    0.6302   -2.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706   -0.3661   -1.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383   -0.2023   -2.9926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731   -0.1249   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112    1.1362   -0.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967   -1.2338   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014   -1.3116   -1.6073 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651   -0.2944   -1.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747   -0.2560   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435   -0.0709    0.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3465   -0.0796    1.5698 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.1536    1.1083    2.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4493   -1.4394    2.2556 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6272    0.1830    0.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9339    1.4744    2.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6665    1.3245    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5061    2.2754    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0694   -1.3301   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0889    0.4517   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8135   -0.6354   -2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471   -1.4565   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8722    1.4777   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913    1.6513   -2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300    0.5757   -3.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577   -1.4023   -1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981   -1.0402   -3.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2146   -0.1803    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    1.4190    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -1.0965    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238   -2.1935   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423   -2.2508   -1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505    0.7327   -1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637   -0.4883   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149    0.6323   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756   -1.1208   -0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072    2.1213    2.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3924    0.7484    3.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121    1.1509    3.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-[(2,3-Dihydroxy-4-{[2-(methanesulfonyloxy)ethyl]amino}butyl)amino]ethyl methanesulfonic acid	Generator
2-[(2,3-Dihydroxy-4-{[2-(methanesulphonyloxy)ethyl]amino}butyl)amino]ethyl methanesulphonate	Generator
2-[(2,3-Dihydroxy-4-{[2-(methanesulphonyloxy)ethyl]amino}butyl)amino]ethyl methanesulphonic acid	Generator
Dimesylerythritol	MeSH
Lycurim	MeSH
Ritosulfan	MeSH
Ritrosulfan, (r,s)-isomer, 14C-labeled	MeSH
Ritrosulfan, dihydrochloride, (r,s)-isomer	MeSH
Ritrosulfan, dimethanesulfonate, (r,s)-isomer	MeSH

Chemical Formula

C₁₀H₂₄N₂O₈S₂

Average Molecular Weight

364.43

Monoisotopic Molecular Weight

364.097408089

IUPAC Name

2-[(2,3-dihydroxy-4-{[2-(methanesulfonyloxy)ethyl]amino}butyl)amino]ethyl methanesulfonate

Traditional Name

2-[(2,3-dihydroxy-4-{[2-(methanesulfonyloxy)ethyl]amino}butyl)amino]ethyl methanesulfonate

CAS Registry Number

Not Available

SMILES

CS(=O)(=O)OCCNCC(O)C(O)CNCCOS(C)(=O)=O

InChI Identifier

InChI=1S/C10H24N2O8S2/c1-21(15,16)19-5-3-11-7-9(13)10(14)8-12-4-6-20-22(2,17)18/h9-14H,3-8H2,1-2H3

InChI Key

BYZJBHCTZJGJFV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organosulfonic acid esters. These are esters of sulfonic acid, which have the general structure RS(=O)2OR' (R,R' = organyl, not H).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Organosulfonic acid esters

Alternative Parents

Substituents

Organosulfonic acid ester
Sulfonic acid ester
1,3-aminoalcohol
Methanesulfonate
Sulfonyl
1,2-aminoalcohol
1,2-diol
Secondary alcohol
Secondary aliphatic amine
Secondary amine
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Alcohol
Organopnictogen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.1	ALOGPS
logP	-3.3	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	13.51	ChemAxon
pKa (Strongest Basic)	8.34	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.26 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	77.43 m³·mol⁻¹	ChemAxon
Polarizability	36.12 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	172.599	30932474
DeepCCS	[M-H]-	170.241	30932474
DeepCCS	[M-2H]-	203.128	30932474
DeepCCS	[M+Na]+	178.692	30932474
AllCCS	[M+H]+	180.0	32859911
AllCCS	[M+H-H2O]+	177.6	32859911
AllCCS	[M+NH4]+	182.2	32859911
AllCCS	[M+Na]+	182.8	32859911
AllCCS	[M-H]-	176.2	32859911
AllCCS	[M+Na-2H]-	177.1	32859911
AllCCS	[M+HCOO]-	178.2	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lykurim,2TMS,isomer #3	C[Si](C)(C)OC(CNCCOS(C)(=O)=O)C(O)CN(CCOS(C)(=O)=O)[Si](C)(C)C	2984.5	Semi standard non polar	33892256
Lykurim,2TMS,isomer #3	C[Si](C)(C)OC(CNCCOS(C)(=O)=O)C(O)CN(CCOS(C)(=O)=O)[Si](C)(C)C	3101.2	Standard non polar	33892256
Lykurim,2TMS,isomer #3	C[Si](C)(C)OC(CNCCOS(C)(=O)=O)C(O)CN(CCOS(C)(=O)=O)[Si](C)(C)C	4489.6	Standard polar	33892256
Lykurim,3TMS,isomer #1	C[Si](C)(C)OC(CNCCOS(C)(=O)=O)C(CN(CCOS(C)(=O)=O)[Si](C)(C)C)O[Si](C)(C)C	2939.4	Semi standard non polar	33892256
Lykurim,3TMS,isomer #1	C[Si](C)(C)OC(CNCCOS(C)(=O)=O)C(CN(CCOS(C)(=O)=O)[Si](C)(C)C)O[Si](C)(C)C	3275.9	Standard non polar	33892256
Lykurim,3TMS,isomer #1	C[Si](C)(C)OC(CNCCOS(C)(=O)=O)C(CN(CCOS(C)(=O)=O)[Si](C)(C)C)O[Si](C)(C)C	4019.0	Standard polar	33892256
Lykurim,3TMS,isomer #2	C[Si](C)(C)OC(CN(CCOS(C)(=O)=O)[Si](C)(C)C)C(O)CN(CCOS(C)(=O)=O)[Si](C)(C)C	3121.4	Semi standard non polar	33892256
Lykurim,3TMS,isomer #2	C[Si](C)(C)OC(CN(CCOS(C)(=O)=O)[Si](C)(C)C)C(O)CN(CCOS(C)(=O)=O)[Si](C)(C)C	3310.2	Standard non polar	33892256
Lykurim,3TMS,isomer #2	C[Si](C)(C)OC(CN(CCOS(C)(=O)=O)[Si](C)(C)C)C(O)CN(CCOS(C)(=O)=O)[Si](C)(C)C	4176.9	Standard polar	33892256
Lykurim,4TMS,isomer #1	C[Si](C)(C)OC(CN(CCOS(C)(=O)=O)[Si](C)(C)C)C(CN(CCOS(C)(=O)=O)[Si](C)(C)C)O[Si](C)(C)C	3085.0	Semi standard non polar	33892256
Lykurim,4TMS,isomer #1	C[Si](C)(C)OC(CN(CCOS(C)(=O)=O)[Si](C)(C)C)C(CN(CCOS(C)(=O)=O)[Si](C)(C)C)O[Si](C)(C)C	3475.5	Standard non polar	33892256
Lykurim,4TMS,isomer #1	C[Si](C)(C)OC(CN(CCOS(C)(=O)=O)[Si](C)(C)C)C(CN(CCOS(C)(=O)=O)[Si](C)(C)C)O[Si](C)(C)C	3747.0	Standard polar	33892256
Lykurim,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CN(CCOS(C)(=O)=O)[Si](C)(C)C(C)(C)C)C(O)CNCCOS(C)(=O)=O	3403.8	Semi standard non polar	33892256
Lykurim,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CN(CCOS(C)(=O)=O)[Si](C)(C)C(C)(C)C)C(O)CNCCOS(C)(=O)=O	3632.9	Standard non polar	33892256
Lykurim,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CN(CCOS(C)(=O)=O)[Si](C)(C)C(C)(C)C)C(O)CNCCOS(C)(=O)=O	4411.0	Standard polar	33892256
Lykurim,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CNCCOS(C)(=O)=O)C(CN(CCOS(C)(=O)=O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3578.7	Semi standard non polar	33892256
Lykurim,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CNCCOS(C)(=O)=O)C(CN(CCOS(C)(=O)=O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4066.7	Standard non polar	33892256
Lykurim,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CNCCOS(C)(=O)=O)C(CN(CCOS(C)(=O)=O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4002.6	Standard polar	33892256
Lykurim,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CN(CCOS(C)(=O)=O)[Si](C)(C)C(C)(C)C)C(O)CN(CCOS(C)(=O)=O)[Si](C)(C)C(C)(C)C	3758.3	Semi standard non polar	33892256
Lykurim,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CN(CCOS(C)(=O)=O)[Si](C)(C)C(C)(C)C)C(O)CN(CCOS(C)(=O)=O)[Si](C)(C)C(C)(C)C	4080.9	Standard non polar	33892256
Lykurim,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CN(CCOS(C)(=O)=O)[Si](C)(C)C(C)(C)C)C(O)CN(CCOS(C)(=O)=O)[Si](C)(C)C(C)(C)C	4148.7	Standard polar	33892256
Lykurim,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN(CCOS(C)(=O)=O)[Si](C)(C)C(C)(C)C)C(CN(CCOS(C)(=O)=O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3952.8	Semi standard non polar	33892256
Lykurim,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN(CCOS(C)(=O)=O)[Si](C)(C)C(C)(C)C)C(CN(CCOS(C)(=O)=O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4454.0	Standard non polar	33892256
Lykurim,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN(CCOS(C)(=O)=O)[Si](C)(C)C(C)(C)C)C(CN(CCOS(C)(=O)=O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3835.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lykurim GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gx0-2941000000-db3e79a1c6719c4e4f18	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lykurim GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lykurim GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lykurim GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lykurim GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lykurim GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lykurim GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lykurim GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lykurim GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lykurim GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lykurim GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lykurim GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lykurim GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lykurim 10V, Positive-QTOF	splash10-00kb-0019000000-2b54f7dce39809a1ded9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lykurim 20V, Positive-QTOF	splash10-1009-0690000000-2a384622ed23269c3814	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lykurim 40V, Positive-QTOF	splash10-1000-4960000000-0c5b69f374f10d8d47b9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lykurim 10V, Negative-QTOF	splash10-03di-0009000000-28f5e23644b59e6cce06	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lykurim 20V, Negative-QTOF	splash10-0r09-1493000000-c467f4455c9e1cb04db9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lykurim 40V, Negative-QTOF	splash10-00bl-6940000000-f2d0133220c7aa656bd2	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

18943

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20107

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 Lykurim (HMDB0254257)

MOL for HMDB0254257 (Lykurim)

3D MOL for HMDB0254257 (Lykurim)

3D SDF for HMDB0254257 (Lykurim)

3D-SDF for HMDB0254257 (Lykurim)

PDB for HMDB0254257 (Lykurim)

3D PDB for HMDB0254257 (Lykurim)

SMILES for HMDB0254257 (Lykurim)

INCHI for HMDB0254257 (Lykurim)

Structure for HMDB0254257 (Lykurim)

3D Structure for HMDB0254257 (Lykurim)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra