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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:48:41 UTC

Update Date

2021-09-26 23:05:34 UTC

HMDB ID

HMDB0252764

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Glucitol-lysine

Description

Glucitol-lysine belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review very few articles have been published on Glucitol-lysine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Glucitol-lysine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Glucitol-lysine 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

HMDB0252764
     RDKit          3D
Glucitol-lysine
 47 46  0  0  0  0  0  0  0  0999 V2000
   -3.6950    1.3065    1.7499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634    1.4324    0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3656    0.1587   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851   -0.5309   -0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342   -0.9285    0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649   -1.6991    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935   -0.8932   -0.6296 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0343   -1.6005   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434   -1.7868    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494   -2.5034   -0.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872   -0.5114    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    0.0587    1.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261    0.5490    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0146    1.6765    0.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628    0.2818   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708   -0.7378   -1.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    1.5673   -0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2242    1.4611   -1.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6387    2.0211    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0760    2.3000    1.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4245    2.2599   -0.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3470    0.7814    2.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    2.1936    2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201    2.1840   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0264   -0.5766    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8592    0.3635   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124    0.1171   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -1.4076   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277   -1.5116    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940    0.0262    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992   -2.0754    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931   -2.6265   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -0.8145   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -2.6163   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5508   -1.1295   -1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047   -2.4265    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531   -3.2351   -0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -0.6543    1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    0.9372    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120    0.8835   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6997    1.3774    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197    0.1467    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5167   -1.0384   -1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    2.4003   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510    1.6838   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6785    1.2413   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1986    1.8947   -1.4499 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  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 21 47  1  0
M  END

  Mrv1652309112112492D          

 21 20  0  0  0  0            999 V2000
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    5.5243    0.0000 N   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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
  6 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252764

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCCCNCC(O)C(O)C(O)C(O)CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H26N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7-11,14-19H,1-6,13H2,(H,20,21)

> <INCHI_KEY>
JNFQXAUVKUQSKQ-UHFFFAOYSA-N

> <FORMULA>
C12H26N2O7

> <MOLECULAR_WEIGHT>
310.347

> <EXACT_MASS>
310.174001185

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
32.06773275352393

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-[(2,3,4,5,6-pentahydroxyhexyl)amino]hexanoic acid

> <ALOGPS_LOGP>
-3.23

> <JCHEM_LOGP>
-6.234129862592954

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.650190280851028

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.30223257225878

> <JCHEM_PKA_STRONGEST_BASIC>
9.76164768720243

> <JCHEM_POLAR_SURFACE_AREA>
176.5

> <JCHEM_REFRACTIVITY>
72.7264

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-[(2,3,4,5,6-pentahydroxyhexyl)amino]hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252764
     RDKit          3D
Glucitol-lysine
 47 46  0  0  0  0  0  0  0  0999 V2000
   -3.6950    1.3065    1.7499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634    1.4324    0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3656    0.1587   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851   -0.5309   -0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342   -0.9285    0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649   -1.6991    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935   -0.8932   -0.6296 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0343   -1.6005   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434   -1.7868    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494   -2.5034   -0.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872   -0.5114    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    0.0587    1.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261    0.5490    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0146    1.6765    0.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628    0.2818   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708   -0.7378   -1.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    1.5673   -0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2242    1.4611   -1.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6387    2.0211    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0760    2.3000    1.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4245    2.2599   -0.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3470    0.7814    2.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    2.1936    2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201    2.1840   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0264   -0.5766    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8592    0.3635   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124    0.1171   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -1.4076   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277   -1.5116    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940    0.0262    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992   -2.0754    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931   -2.6265   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -0.8145   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -2.6163   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5508   -1.1295   -1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047   -2.4265    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531   -3.2351   -0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -0.6543    1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    0.9372    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120    0.8835   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6997    1.3774    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197    0.1467    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5167   -1.0384   -1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    2.4003   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510    1.6838   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6785    1.2413   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1986    1.8947   -1.4499 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  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 21 47  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      25.863   8.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      21.862   8.002   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.526   8.772   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      15.194  10.312   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      16.527   6.462   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      17.861  10.312   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      19.195   6.462   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      31.198   8.772   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      29.864   6.462   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      28.530  10.312   0.000  0.00  0.00           N+0
CONECT    1    2   16                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9                                                            
CONECT   13    8                                                            
CONECT   14    7                                                            
CONECT   15    6                                                            
CONECT   16    1   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0252764
HETATM    1  N1  UNL     1      -3.695   1.306   1.750  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.263   1.432   0.443  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.366   0.159  -0.332  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.085  -0.531  -0.627  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.334  -0.928   0.607  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.065  -1.699   0.196  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.194  -0.893  -0.630  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.034  -1.601  -0.953  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.943  -1.787   0.239  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.049  -2.503  -0.200  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.287  -0.511   0.919  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.042   0.059   1.316  1.00  0.00           O  
HETATM   13  C9  UNL     1       2.926   0.549   0.055  1.00  0.00           C  
HETATM   14  O3  UNL     1       3.015   1.676   0.940  1.00  0.00           O  
HETATM   15  C10 UNL     1       4.363   0.282  -0.307  1.00  0.00           C  
HETATM   16  O4  UNL     1       4.571  -0.738  -1.198  1.00  0.00           O  
HETATM   17  C11 UNL     1       4.866   1.567  -0.982  1.00  0.00           C  
HETATM   18  O5  UNL     1       6.224   1.461  -1.290  1.00  0.00           O  
HETATM   19  C12 UNL     1      -5.639   2.021   0.550  1.00  0.00           C  
HETATM   20  O6  UNL     1      -6.076   2.300   1.684  1.00  0.00           O  
HETATM   21  O7  UNL     1      -6.424   2.260  -0.556  1.00  0.00           O  
HETATM   22  H1  UNL     1      -4.347   0.781   2.369  1.00  0.00           H  
HETATM   23  H2  UNL     1      -3.365   2.194   2.136  1.00  0.00           H  
HETATM   24  H3  UNL     1      -3.620   2.184  -0.115  1.00  0.00           H  
HETATM   25  H4  UNL     1      -5.026  -0.577   0.210  1.00  0.00           H  
HETATM   26  H5  UNL     1      -4.859   0.364  -1.335  1.00  0.00           H  
HETATM   27  H6  UNL     1      -2.412   0.117  -1.261  1.00  0.00           H  
HETATM   28  H7  UNL     1      -3.294  -1.408  -1.289  1.00  0.00           H  
HETATM   29  H8  UNL     1      -2.928  -1.512   1.319  1.00  0.00           H  
HETATM   30  H9  UNL     1      -1.994   0.026   1.114  1.00  0.00           H  
HETATM   31  H10 UNL     1      -0.599  -2.075   1.120  1.00  0.00           H  
HETATM   32  H11 UNL     1      -1.393  -2.626  -0.359  1.00  0.00           H  
HETATM   33  H12 UNL     1      -0.688  -0.815  -1.573  1.00  0.00           H  
HETATM   34  H13 UNL     1       0.724  -2.616  -1.294  1.00  0.00           H  
HETATM   35  H14 UNL     1       1.551  -1.130  -1.798  1.00  0.00           H  
HETATM   36  H15 UNL     1       1.405  -2.426   0.963  1.00  0.00           H  
HETATM   37  H16 UNL     1       2.753  -3.235  -0.782  1.00  0.00           H  
HETATM   38  H17 UNL     1       2.870  -0.654   1.821  1.00  0.00           H  
HETATM   39  H18 UNL     1       1.219   0.937   1.781  1.00  0.00           H  
HETATM   40  H19 UNL     1       2.312   0.884  -0.778  1.00  0.00           H  
HETATM   41  H20 UNL     1       3.700   1.377   1.611  1.00  0.00           H  
HETATM   42  H21 UNL     1       4.920   0.147   0.647  1.00  0.00           H  
HETATM   43  H22 UNL     1       5.517  -1.038  -1.101  1.00  0.00           H  
HETATM   44  H23 UNL     1       4.644   2.400  -0.308  1.00  0.00           H  
HETATM   45  H24 UNL     1       4.251   1.684  -1.898  1.00  0.00           H  
HETATM   46  H25 UNL     1       6.678   1.241  -0.435  1.00  0.00           H  
HETATM   47  H26 UNL     1      -6.199   1.895  -1.450  1.00  0.00           H  
CONECT    1    2   22   23
CONECT    2    3   19   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33
CONECT    8    9   34   35
CONECT    9   10   11   36
CONECT   10   37
CONECT   11   12   13   38
CONECT   12   39
CONECT   13   14   15   40
CONECT   14   41
CONECT   15   16   17   42
CONECT   16   43
CONECT   17   18   44   45
CONECT   18   46
CONECT   19   20   20   21
CONECT   21   47
END

HMDB0252764
     RDKit          3D
Glucitol-lysine
 47 46  0  0  0  0  0  0  0  0999 V2000
   -3.6950    1.3065    1.7499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634    1.4324    0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3656    0.1587   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851   -0.5309   -0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342   -0.9285    0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649   -1.6991    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935   -0.8932   -0.6296 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0343   -1.6005   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434   -1.7868    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494   -2.5034   -0.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872   -0.5114    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    0.0587    1.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261    0.5490    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0146    1.6765    0.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628    0.2818   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708   -0.7378   -1.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    1.5673   -0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2242    1.4611   -1.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6387    2.0211    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0760    2.3000    1.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4245    2.2599   -0.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3470    0.7814    2.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    2.1936    2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201    2.1840   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0264   -0.5766    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8592    0.3635   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124    0.1171   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -1.4076   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277   -1.5116    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940    0.0262    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992   -2.0754    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931   -2.6265   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -0.8145   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -2.6163   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5508   -1.1295   -1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047   -2.4265    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531   -3.2351   -0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -0.6543    1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    0.9372    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120    0.8835   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6997    1.3774    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197    0.1467    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5167   -1.0384   -1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    2.4003   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510    1.6838   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6785    1.2413   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1986    1.8947   -1.4499 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  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 21 47  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₂₆N₂O₇

Average Molecular Weight

310.347

Monoisotopic Molecular Weight

310.174001185

IUPAC Name

2-amino-6-[(2,3,4,5,6-pentahydroxyhexyl)amino]hexanoic acid

Traditional Name

2-amino-6-[(2,3,4,5,6-pentahydroxyhexyl)amino]hexanoic acid

CAS Registry Number

Not Available

SMILES

NC(CCCCNCC(O)C(O)C(O)C(O)CO)C(O)=O

InChI Identifier

InChI=1S/C12H26N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7-11,14-19H,1-6,13H2,(H,20,21)

InChI Key

JNFQXAUVKUQSKQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Medium-chain fatty acid
Amino fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Monosaccharide
1,3-aminoalcohol
1,2-aminoalcohol
Amino acid
Secondary alcohol
Secondary amine
Carboxylic acid
Secondary aliphatic amine
Polyol
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Primary alcohol
Primary amine
Carbonyl group
Hydrocarbon derivative
Amine
Organic oxide
Alcohol
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)

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	-3.2	ALOGPS
logP	-6.2	ChemAxon
logS	-0.84	ALOGPS
pKa (Strongest Acidic)	2.3	ChemAxon
pKa (Strongest Basic)	9.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	176.5 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	72.73 m³·mol⁻¹	ChemAxon
Polarizability	32.07 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	165.938	30932474
DeepCCS	[M-H]-	163.58	30932474
DeepCCS	[M-2H]-	196.465	30932474
DeepCCS	[M+Na]+	172.031	30932474
AllCCS	[M+H]+	168.2	32859911
AllCCS	[M+H-H2O]+	165.5	32859911
AllCCS	[M+NH4]+	170.6	32859911
AllCCS	[M+Na]+	171.3	32859911
AllCCS	[M-H]-	173.8	32859911
AllCCS	[M+Na-2H]-	173.9	32859911
AllCCS	[M+HCOO]-	174.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glucitol-lysine	NC(CCCCNCC(O)C(O)C(O)C(O)CO)C(O)=O	3704.0	Standard polar	33892256
Glucitol-lysine	NC(CCCCNCC(O)C(O)C(O)C(O)CO)C(O)=O	2518.4	Standard non polar	33892256
Glucitol-lysine	NC(CCCCNCC(O)C(O)C(O)C(O)CO)C(O)=O	2876.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glucitol-lysine,7TMS,isomer #1	C[Si](C)(C)NC(CCCCNCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2675.7	Semi standard non polar	33892256
Glucitol-lysine,7TMS,isomer #1	C[Si](C)(C)NC(CCCCNCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2932.3	Standard non polar	33892256
Glucitol-lysine,7TMS,isomer #1	C[Si](C)(C)NC(CCCCNCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2934.7	Standard polar	33892256
Glucitol-lysine,7TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCCCN(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3048.5	Semi standard non polar	33892256
Glucitol-lysine,7TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCCCN(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2997.9	Standard non polar	33892256
Glucitol-lysine,7TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCCCN(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3194.7	Standard polar	33892256
Glucitol-lysine,7TMS,isomer #11	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C(CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3050.6	Semi standard non polar	33892256
Glucitol-lysine,7TMS,isomer #11	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C(CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2995.3	Standard non polar	33892256
Glucitol-lysine,7TMS,isomer #11	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C(CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3203.7	Standard polar	33892256
Glucitol-lysine,7TMS,isomer #12	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2833.8	Semi standard non polar	33892256
Glucitol-lysine,7TMS,isomer #12	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2985.9	Standard non polar	33892256
Glucitol-lysine,7TMS,isomer #12	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3069.5	Standard polar	33892256
Glucitol-lysine,7TMS,isomer #13	C[Si](C)(C)NC(CCCCN(CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2792.4	Semi standard non polar	33892256
Glucitol-lysine,7TMS,isomer #13	C[Si](C)(C)NC(CCCCN(CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2952.5	Standard non polar	33892256
Glucitol-lysine,7TMS,isomer #13	C[Si](C)(C)NC(CCCCN(CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3107.2	Standard polar	33892256
Glucitol-lysine,7TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCCCN(CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3034.7	Semi standard non polar	33892256
Glucitol-lysine,7TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCCCN(CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2993.6	Standard non polar	33892256
Glucitol-lysine,7TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCCCN(CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3193.6	Standard polar	33892256
Glucitol-lysine,7TMS,isomer #15	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C(CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3049.2	Semi standard non polar	33892256
Glucitol-lysine,7TMS,isomer #15	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C(CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3002.6	Standard non polar	33892256
Glucitol-lysine,7TMS,isomer #15	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C(CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3199.4	Standard polar	33892256
Glucitol-lysine,7TMS,isomer #16	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C(CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3054.3	Semi standard non polar	33892256
Glucitol-lysine,7TMS,isomer #16	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C(CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3000.8	Standard non polar	33892256
Glucitol-lysine,7TMS,isomer #16	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C(CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3228.4	Standard polar	33892256
Glucitol-lysine,7TMS,isomer #17	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2852.2	Semi standard non polar	33892256
Glucitol-lysine,7TMS,isomer #17	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2961.8	Standard non polar	33892256
Glucitol-lysine,7TMS,isomer #17	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CNCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3078.9	Standard polar	33892256
Glucitol-lysine,7TMS,isomer #18	C[Si](C)(C)NC(CCCCN(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2842.2	Semi standard non polar	33892256
Glucitol-lysine,7TMS,isomer #18	C[Si](C)(C)NC(CCCCN(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2924.0	Standard non polar	33892256
Glucitol-lysine,7TMS,isomer #18	C[Si](C)(C)NC(CCCCN(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3140.9	Standard polar	33892256
Glucitol-lysine,7TMS,isomer #19	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3074.5	Semi standard non polar	33892256
Glucitol-lysine,7TMS,isomer #19	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2975.6	Standard non polar	33892256
Glucitol-lysine,7TMS,isomer #19	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3213.3	Standard polar	33892256
Glucitol-lysine,7TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2723.5	Semi standard non polar	33892256
Glucitol-lysine,7TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2887.3	Standard non polar	33892256
Glucitol-lysine,7TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CN(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3447.2	Standard polar	33892256
Glucitol-lysine,7TMS,isomer #20	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3065.2	Semi standard non polar	33892256
Glucitol-lysine,7TMS,isomer #20	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2981.2	Standard non polar	33892256
Glucitol-lysine,7TMS,isomer #20	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3217.0	Standard polar	33892256
Glucitol-lysine,7TMS,isomer #21	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3071.4	Semi standard non polar	33892256
Glucitol-lysine,7TMS,isomer #21	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2983.0	Standard non polar	33892256
Glucitol-lysine,7TMS,isomer #21	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3241.2	Standard polar	33892256
Glucitol-lysine,7TMS,isomer #22	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3071.4	Semi standard non polar	33892256
Glucitol-lysine,7TMS,isomer #22	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2983.6	Standard non polar	33892256
Glucitol-lysine,7TMS,isomer #22	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3240.3	Standard polar	33892256
Glucitol-lysine,7TMS,isomer #23	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2858.3	Semi standard non polar	33892256
Glucitol-lysine,7TMS,isomer #23	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2961.5	Standard non polar	33892256
Glucitol-lysine,7TMS,isomer #23	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3064.9	Standard polar	33892256
Glucitol-lysine,7TMS,isomer #24	C[Si](C)(C)NC(CCCCN(CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2827.4	Semi standard non polar	33892256
Glucitol-lysine,7TMS,isomer #24	C[Si](C)(C)NC(CCCCN(CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2952.7	Standard non polar	33892256
Glucitol-lysine,7TMS,isomer #24	C[Si](C)(C)NC(CCCCN(CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3094.4	Standard polar	33892256
Glucitol-lysine,7TMS,isomer #25	C[Si](C)(C)OC(=O)C(CCCCN(CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3037.3	Semi standard non polar	33892256
Glucitol-lysine,7TMS,isomer #25	C[Si](C)(C)OC(=O)C(CCCCN(CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2994.3	Standard non polar	33892256
Glucitol-lysine,7TMS,isomer #25	C[Si](C)(C)OC(=O)C(CCCCN(CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3184.4	Standard polar	33892256
Glucitol-lysine,7TMS,isomer #26	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3029.8	Semi standard non polar	33892256
Glucitol-lysine,7TMS,isomer #26	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2999.3	Standard non polar	33892256
Glucitol-lysine,7TMS,isomer #26	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3187.5	Standard polar	33892256
Glucitol-lysine,7TMS,isomer #27	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3039.4	Semi standard non polar	33892256
Glucitol-lysine,7TMS,isomer #27	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3004.3	Standard non polar	33892256
Glucitol-lysine,7TMS,isomer #27	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3212.8	Standard polar	33892256
Glucitol-lysine,7TMS,isomer #28	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3067.4	Semi standard non polar	33892256
Glucitol-lysine,7TMS,isomer #28	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2985.4	Standard non polar	33892256
Glucitol-lysine,7TMS,isomer #28	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3229.6	Standard polar	33892256
Glucitol-lysine,7TMS,isomer #29	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3038.2	Semi standard non polar	33892256
Glucitol-lysine,7TMS,isomer #29	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3001.6	Standard non polar	33892256
Glucitol-lysine,7TMS,isomer #29	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3217.5	Standard polar	33892256
Glucitol-lysine,7TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCCNCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2819.6	Semi standard non polar	33892256
Glucitol-lysine,7TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCCNCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2975.2	Standard non polar	33892256
Glucitol-lysine,7TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCCNCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3033.7	Standard polar	33892256
Glucitol-lysine,7TMS,isomer #4	C[Si](C)(C)NC(CCCCN(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2800.8	Semi standard non polar	33892256
Glucitol-lysine,7TMS,isomer #4	C[Si](C)(C)NC(CCCCN(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2943.9	Standard non polar	33892256
Glucitol-lysine,7TMS,isomer #4	C[Si](C)(C)NC(CCCCN(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3075.8	Standard polar	33892256
Glucitol-lysine,7TMS,isomer #5	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2821.1	Semi standard non polar	33892256
Glucitol-lysine,7TMS,isomer #5	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2980.8	Standard non polar	33892256
Glucitol-lysine,7TMS,isomer #5	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3039.5	Standard polar	33892256
Glucitol-lysine,7TMS,isomer #6	C[Si](C)(C)NC(CCCCN(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2784.4	Semi standard non polar	33892256
Glucitol-lysine,7TMS,isomer #6	C[Si](C)(C)NC(CCCCN(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2949.5	Standard non polar	33892256
Glucitol-lysine,7TMS,isomer #6	C[Si](C)(C)NC(CCCCN(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3082.3	Standard polar	33892256
Glucitol-lysine,7TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCCCN(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3046.8	Semi standard non polar	33892256
Glucitol-lysine,7TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCCCN(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2986.7	Standard non polar	33892256
Glucitol-lysine,7TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCCCN(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3185.0	Standard polar	33892256
Glucitol-lysine,7TMS,isomer #8	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2824.4	Semi standard non polar	33892256
Glucitol-lysine,7TMS,isomer #8	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2984.0	Standard non polar	33892256
Glucitol-lysine,7TMS,isomer #8	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3065.6	Standard polar	33892256
Glucitol-lysine,7TMS,isomer #9	C[Si](C)(C)NC(CCCCN(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2795.1	Semi standard non polar	33892256
Glucitol-lysine,7TMS,isomer #9	C[Si](C)(C)NC(CCCCN(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2951.8	Standard non polar	33892256
Glucitol-lysine,7TMS,isomer #9	C[Si](C)(C)NC(CCCCN(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3107.9	Standard polar	33892256
Glucitol-lysine,8TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2820.7	Semi standard non polar	33892256
Glucitol-lysine,8TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3032.7	Standard non polar	33892256
Glucitol-lysine,8TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CNCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2945.1	Standard polar	33892256
Glucitol-lysine,8TMS,isomer #2	C[Si](C)(C)NC(CCCCN(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2781.4	Semi standard non polar	33892256
Glucitol-lysine,8TMS,isomer #2	C[Si](C)(C)NC(CCCCN(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3002.8	Standard non polar	33892256
Glucitol-lysine,8TMS,isomer #2	C[Si](C)(C)NC(CCCCN(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2979.1	Standard polar	33892256
Glucitol-lysine,8TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCCN(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3024.0	Semi standard non polar	33892256
Glucitol-lysine,8TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCCN(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3043.8	Standard non polar	33892256
Glucitol-lysine,8TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCCN(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3057.0	Standard polar	33892256
Glucitol-lysine,8TMS,isomer #4	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3022.3	Semi standard non polar	33892256
Glucitol-lysine,8TMS,isomer #4	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3049.6	Standard non polar	33892256
Glucitol-lysine,8TMS,isomer #4	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3065.4	Standard polar	33892256
Glucitol-lysine,8TMS,isomer #5	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3026.5	Semi standard non polar	33892256
Glucitol-lysine,8TMS,isomer #5	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3054.9	Standard non polar	33892256
Glucitol-lysine,8TMS,isomer #5	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3085.0	Standard polar	33892256
Glucitol-lysine,8TMS,isomer #6	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3020.5	Semi standard non polar	33892256
Glucitol-lysine,8TMS,isomer #6	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3054.9	Standard non polar	33892256
Glucitol-lysine,8TMS,isomer #6	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3084.7	Standard polar	33892256
Glucitol-lysine,8TMS,isomer #7	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3061.1	Semi standard non polar	33892256
Glucitol-lysine,8TMS,isomer #7	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3028.5	Standard non polar	33892256
Glucitol-lysine,8TMS,isomer #7	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CN(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3094.3	Standard polar	33892256
Glucitol-lysine,8TMS,isomer #8	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3022.3	Semi standard non polar	33892256
Glucitol-lysine,8TMS,isomer #8	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3053.5	Standard non polar	33892256
Glucitol-lysine,8TMS,isomer #8	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CN(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3073.8	Standard polar	33892256
Glucitol-lysine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CNCCCCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C	3564.5	Semi standard non polar	33892256
Glucitol-lysine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CNCCCCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C	3410.4	Standard non polar	33892256
Glucitol-lysine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CNCCCCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C	4016.1	Standard polar	33892256
Glucitol-lysine,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(CNCCCCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C	3575.9	Semi standard non polar	33892256
Glucitol-lysine,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(CNCCCCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C	3425.9	Standard non polar	33892256
Glucitol-lysine,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(CNCCCCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C	4043.1	Standard polar	33892256
Glucitol-lysine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(CNCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3728.3	Semi standard non polar	33892256
Glucitol-lysine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(CNCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3620.4	Standard non polar	33892256
Glucitol-lysine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(CNCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3891.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glucitol-lysine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-9440000000-03bf422457db29a6f06a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucitol-lysine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucitol-lysine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucitol-lysine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucitol-lysine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucitol-lysine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucitol-lysine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucitol-lysine GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucitol-lysine GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucitol-lysine GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucitol-lysine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucitol-lysine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucitol-lysine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucitol-lysine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucitol-lysine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucitol-lysine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucitol-lysine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucitol-lysine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucitol-lysine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucitol-lysine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucitol-lysine GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucitol-lysine GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucitol-lysine GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucitol-lysine GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucitol-lysine GC-MS (TMS_2_15) - 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 - Glucitol-lysine 10V, Positive-QTOF	splash10-01r6-0094000000-b8bd930e59e78e0b0979	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucitol-lysine 20V, Positive-QTOF	splash10-0wn9-2970000000-2ba49d0023bca24a3bcc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucitol-lysine 40V, Positive-QTOF	splash10-00e9-9300000000-e74d3b373737c8dec741	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucitol-lysine 10V, Negative-QTOF	splash10-0a4i-7269000000-cb1919b62cfc0844ce2c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucitol-lysine 20V, Negative-QTOF	splash10-0a4i-9130000000-aadfc6c5211248b143c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucitol-lysine 40V, Negative-QTOF	splash10-0a4l-9100000000-a5a4bd083a4ddaeff4b7	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)	2021-10-13	Wishart Lab	View Spectrum
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, 1000 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	¹H NMR Spectrum (1D, 200 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	¹³C NMR Spectrum (1D, 300 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	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	¹H NMR Spectrum (1D, 900 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

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

10171209

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11998742

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 Glucitol-lysine (HMDB0252764)

MOL for HMDB0252764 (Glucitol-lysine)

3D MOL for HMDB0252764 (Glucitol-lysine)

3D SDF for HMDB0252764 (Glucitol-lysine)

3D-SDF for HMDB0252764 (Glucitol-lysine)

PDB for HMDB0252764 (Glucitol-lysine)

3D PDB for HMDB0252764 (Glucitol-lysine)

SMILES for HMDB0252764 (Glucitol-lysine)

INCHI for HMDB0252764 (Glucitol-lysine)

Structure for HMDB0252764 (Glucitol-lysine)

3D Structure for HMDB0252764 (Glucitol-lysine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra