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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2018-06-07 00:55:12 UTC

Update Date

2022-03-07 03:18:15 UTC

HMDB ID

HMDB0240291

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Meglumine

Description

Meglumine, also known as megluminum or methylglucamine, belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. Meglumine is soluble (in water) and a very weakly acidic compound (based on its pKa).

Structure

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

HMDB0240291
     RDKit          3D
Meglumine
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.7462    0.6619   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705   -0.6906   -0.7322 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962   -0.9343    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395   -0.5034   -0.2856 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7888    0.8339   -0.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0606   -0.9240    0.7879 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1388   -0.2224    1.9569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851   -0.8804    0.3120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6132   -1.5988   -0.8628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370    0.5205    0.1795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9125    1.2452    1.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    0.3949   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0649    1.6641   -0.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0397    1.3770   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.8053   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7206    0.8300   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5190   -1.3557   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.0266    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -0.4386    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926   -1.0754   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911    1.0932   -1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431   -2.0071    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795    0.7065    1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002   -1.4375    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.9462   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346    1.0534   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142    2.0877    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679   -0.0747    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312   -0.2214   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644    2.0635    0.5075 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  6
  5 21  1  0
  6 22  1  1
  7 23  1  0
  8 24  1  1
  9 25  1  0
 10 26  1  6
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
M  END

HMDB0240291
     RDKit          3D
Meglumine
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.7462    0.6619   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705   -0.6906   -0.7322 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962   -0.9343    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395   -0.5034   -0.2856 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7888    0.8339   -0.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0606   -0.9240    0.7879 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1388   -0.2224    1.9569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851   -0.8804    0.3120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6132   -1.5988   -0.8628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370    0.5205    0.1795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9125    1.2452    1.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    0.3949   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0649    1.6641   -0.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0397    1.3770   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.8053   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7206    0.8300   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5190   -1.3557   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.0266    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -0.4386    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926   -1.0754   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911    1.0932   -1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431   -2.0071    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795    0.7065    1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002   -1.4375    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.9462   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346    1.0534   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142    2.0877    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679   -0.0747    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312   -0.2214   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644    2.0635    0.5075 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  6
  5 21  1  0
  6 22  1  1
  7 23  1  0
  8 24  1  1
  9 25  1  0
 10 26  1  6
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
M  END

HEADER    PROTEIN                                 07-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JUN-18         0                                  
HETATM    1  C   UNK     0      -5.540  -9.206   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -4.206  -9.976   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.873  -9.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.539  -9.976   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.539 -11.516   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.205  -9.206   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.205  -7.666   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.129  -9.976   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.129 -11.516   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.462  -9.206   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.462  -7.666   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.796  -9.976   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.130  -9.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0240291
HETATM    1  C1  UNL     1       3.746   0.662  -0.952  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.370  -0.691  -0.732  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.296  -0.934   0.158  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.940  -0.503  -0.286  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.789   0.834  -0.541  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.061  -0.924   0.788  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.139  -0.222   1.957  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.485  -0.880   0.312  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.613  -1.599  -0.863  1.00  0.00           O  
HETATM   10  C6  UNL     1      -2.037   0.520   0.179  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.913   1.245   1.349  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.508   0.395  -0.204  1.00  0.00           C  
HETATM   13  O5  UNL     1      -4.065   1.664  -0.400  1.00  0.00           O  
HETATM   14  H1  UNL     1       3.040   1.377  -0.532  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.930   0.805  -2.042  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.721   0.830  -0.416  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.519  -1.356  -1.489  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.255  -2.027   0.417  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.530  -0.439   1.131  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.693  -1.075  -1.228  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.791   1.093  -1.478  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.143  -2.007   1.043  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.480   0.707   1.785  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.100  -1.437   1.076  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.786  -0.946  -1.602  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.535   1.053  -0.650  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.414   2.088   1.180  1.00  0.00           H  
HETATM   28  H15 UNL     1      -4.068  -0.075   0.619  1.00  0.00           H  
HETATM   29  H16 UNL     1      -3.631  -0.221  -1.111  1.00  0.00           H  
HETATM   30  H17 UNL     1      -4.164   2.063   0.508  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17
CONECT    3    4   18   19
CONECT    4    5    6   20
CONECT    5   21
CONECT    6    7    8   22
CONECT    7   23
CONECT    8    9   10   24
CONECT    9   25
CONECT   10   11   12   26
CONECT   11   27
CONECT   12   13   28   29
CONECT   13   30
END

HMDB0240291
     RDKit          3D
Meglumine
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.7462    0.6619   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705   -0.6906   -0.7322 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962   -0.9343    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395   -0.5034   -0.2856 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7888    0.8339   -0.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0606   -0.9240    0.7879 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1388   -0.2224    1.9569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851   -0.8804    0.3120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6132   -1.5988   -0.8628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370    0.5205    0.1795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9125    1.2452    1.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    0.3949   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0649    1.6641   -0.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0397    1.3770   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.8053   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7206    0.8300   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5190   -1.3557   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.0266    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -0.4386    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926   -1.0754   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911    1.0932   -1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431   -2.0071    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795    0.7065    1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002   -1.4375    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.9462   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346    1.0534   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142    2.0877    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679   -0.0747    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312   -0.2214   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644    2.0635    0.5075 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  6
  5 21  1  0
  6 22  1  1
  7 23  1  0
  8 24  1  1
  9 25  1  0
 10 26  1  6
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Deoxy-1-methylaminosorbitol	ChEBI
Meglumina	ChEBI
Megluminum	ChEBI
N-Methyl-D-glucamine	ChEBI
Methylglucamine	HMDB
Meglumine	ChEBI

Chemical Formula

C₇H₁₇NO₅

Average Molecular Weight

195.215

Monoisotopic Molecular Weight

195.110672651

IUPAC Name

(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

Traditional Name

N-methyl-D(-)-glucamine

CAS Registry Number

Not Available

SMILES

CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

InChI Identifier

InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1

InChI Key

MBBZMMPHUWSWHV-BDVNFPICSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Hexoses

Alternative Parents

Substituents

Hexose monosaccharide
1,3-aminoalcohol
Secondary alcohol
1,2-aminoalcohol
Secondary amine
Polyol
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

secondary amino compound (CHEBI:59732 )
hexosamine (CHEBI:59732 )

Ontology

Not Available

Exogenous (HMDB: HMDB0240291)

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	138.962	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001336

Predicted Molecular Properties

Property	Value	Source
logP	-2.4	ALOGPS
logP	-3.4	ChemAxon
logS	0.09	ALOGPS
pKa (Strongest Acidic)	12.65	ChemAxon
pKa (Strongest Basic)	9.11	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	113.18 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	44.84 m³·mol⁻¹	ChemAxon
Polarizability	19.52 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	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
DarkChem	[M+H]+	147.294	31661259
DarkChem	[M-H]-	144.876	31661259
DeepCCS	[M+H]+	151.825	30932474
DeepCCS	[M-H]-	149.43	30932474
DeepCCS	[M-2H]-	182.382	30932474
DeepCCS	[M+Na]+	157.738	30932474
AllCCS	[M+H]+	145.5	32859911
AllCCS	[M+H-H2O]+	141.9	32859911
AllCCS	[M+NH4]+	148.9	32859911
AllCCS	[M+Na]+	149.9	32859911
AllCCS	[M-H]-	140.3	32859911
AllCCS	[M+Na-2H]-	141.6	32859911
AllCCS	[M+HCOO]-	143.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	0.57 minutes	32390414
Predicted by Siyang on May 30, 2022	10.0545 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.18 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	462.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	305.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	20.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	82.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	328.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	235.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	904.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	579.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	49.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	763.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	206.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	315.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	877.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	593.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	371.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Meglumine	CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	3038.0	Standard polar	33892256
Meglumine	CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	1867.7	Standard non polar	33892256
Meglumine	CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	1793.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Meglumine,1TMS,isomer #1	CNC[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H](O)CO	1745.8	Semi standard non polar	33892256
Meglumine,1TMS,isomer #2	CNC[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO	1739.5	Semi standard non polar	33892256
Meglumine,1TMS,isomer #3	CNC[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO	1747.5	Semi standard non polar	33892256
Meglumine,1TMS,isomer #4	CNC[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C	1774.8	Semi standard non polar	33892256
Meglumine,1TMS,isomer #5	CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C	1813.8	Semi standard non polar	33892256
Meglumine,1TMS,isomer #6	CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[Si](C)(C)C	1920.2	Semi standard non polar	33892256
Meglumine,2TMS,isomer #1	CNC[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO	1778.7	Semi standard non polar	33892256
Meglumine,2TMS,isomer #10	CNC[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	1829.8	Semi standard non polar	33892256
Meglumine,2TMS,isomer #11	CNC[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	1836.7	Semi standard non polar	33892256
Meglumine,2TMS,isomer #12	CN(C[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO)[Si](C)(C)C	1939.5	Semi standard non polar	33892256
Meglumine,2TMS,isomer #13	CNC[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	1854.1	Semi standard non polar	33892256
Meglumine,2TMS,isomer #14	CN(C[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C)[Si](C)(C)C	1948.0	Semi standard non polar	33892256
Meglumine,2TMS,isomer #15	CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C)[Si](C)(C)C	1972.5	Semi standard non polar	33892256
Meglumine,2TMS,isomer #2	CNC[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO	1779.9	Semi standard non polar	33892256
Meglumine,2TMS,isomer #3	CNC[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C	1806.4	Semi standard non polar	33892256
Meglumine,2TMS,isomer #4	CNC[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C	1826.9	Semi standard non polar	33892256
Meglumine,2TMS,isomer #5	CN(C[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H](O)CO)[Si](C)(C)C	1942.8	Semi standard non polar	33892256
Meglumine,2TMS,isomer #6	CNC[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO	1809.5	Semi standard non polar	33892256
Meglumine,2TMS,isomer #7	CNC[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C	1828.0	Semi standard non polar	33892256
Meglumine,2TMS,isomer #8	CNC[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C	1841.7	Semi standard non polar	33892256
Meglumine,2TMS,isomer #9	CN(C[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO)[Si](C)(C)C	1949.6	Semi standard non polar	33892256
Meglumine,3TMS,isomer #1	CNC[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO	1816.9	Semi standard non polar	33892256
Meglumine,3TMS,isomer #10	CN(C[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C)[Si](C)(C)C	1993.6	Semi standard non polar	33892256
Meglumine,3TMS,isomer #11	CNC[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	1843.8	Semi standard non polar	33892256
Meglumine,3TMS,isomer #12	CNC[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	1859.4	Semi standard non polar	33892256
Meglumine,3TMS,isomer #13	CN(C[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO)[Si](C)(C)C	1985.0	Semi standard non polar	33892256
Meglumine,3TMS,isomer #14	CNC[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	1859.9	Semi standard non polar	33892256
Meglumine,3TMS,isomer #15	CN(C[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C)[Si](C)(C)C	1977.1	Semi standard non polar	33892256
Meglumine,3TMS,isomer #16	CN(C[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C)[Si](C)(C)C	2007.0	Semi standard non polar	33892256
Meglumine,3TMS,isomer #17	CNC[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	1843.3	Semi standard non polar	33892256
Meglumine,3TMS,isomer #18	CN(C[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)[Si](C)(C)C	1981.2	Semi standard non polar	33892256
Meglumine,3TMS,isomer #19	CN(C[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)[Si](C)(C)C	1989.3	Semi standard non polar	33892256
Meglumine,3TMS,isomer #2	CNC[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C	1833.0	Semi standard non polar	33892256
Meglumine,3TMS,isomer #20	CN(C[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2000.8	Semi standard non polar	33892256
Meglumine,3TMS,isomer #3	CNC[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C	1842.3	Semi standard non polar	33892256
Meglumine,3TMS,isomer #4	CN(C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO)[Si](C)(C)C	1962.0	Semi standard non polar	33892256
Meglumine,3TMS,isomer #5	CNC[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	1839.6	Semi standard non polar	33892256
Meglumine,3TMS,isomer #6	CNC[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	1849.1	Semi standard non polar	33892256
Meglumine,3TMS,isomer #7	CN(C[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO)[Si](C)(C)C	1962.2	Semi standard non polar	33892256
Meglumine,3TMS,isomer #8	CNC[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	1850.6	Semi standard non polar	33892256
Meglumine,3TMS,isomer #9	CN(C[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C)[Si](C)(C)C	1975.8	Semi standard non polar	33892256
Meglumine,4TMS,isomer #1	CNC[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	1876.2	Semi standard non polar	33892256
Meglumine,4TMS,isomer #10	CN(C[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2021.9	Semi standard non polar	33892256
Meglumine,4TMS,isomer #11	CNC[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	1884.0	Semi standard non polar	33892256
Meglumine,4TMS,isomer #12	CN(C[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)[Si](C)(C)C	2008.9	Semi standard non polar	33892256
Meglumine,4TMS,isomer #13	CN(C[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)[Si](C)(C)C	2015.7	Semi standard non polar	33892256
Meglumine,4TMS,isomer #14	CN(C[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2022.1	Semi standard non polar	33892256
Meglumine,4TMS,isomer #15	CN(C[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2029.9	Semi standard non polar	33892256
Meglumine,4TMS,isomer #2	CNC[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	1867.7	Semi standard non polar	33892256
Meglumine,4TMS,isomer #3	CN(C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO)[Si](C)(C)C	2000.9	Semi standard non polar	33892256
Meglumine,4TMS,isomer #4	CNC[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	1871.5	Semi standard non polar	33892256
Meglumine,4TMS,isomer #5	CN(C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C)[Si](C)(C)C	1986.7	Semi standard non polar	33892256
Meglumine,4TMS,isomer #6	CN(C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C)[Si](C)(C)C	2016.6	Semi standard non polar	33892256
Meglumine,4TMS,isomer #7	CNC[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	1863.5	Semi standard non polar	33892256
Meglumine,4TMS,isomer #8	CN(C[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)[Si](C)(C)C	1991.9	Semi standard non polar	33892256
Meglumine,4TMS,isomer #9	CN(C[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)[Si](C)(C)C	1995.3	Semi standard non polar	33892256
Meglumine,5TMS,isomer #1	CNC[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	1951.1	Semi standard non polar	33892256
Meglumine,5TMS,isomer #2	CN(C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)[Si](C)(C)C	2034.0	Semi standard non polar	33892256
Meglumine,5TMS,isomer #3	CN(C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)[Si](C)(C)C	2017.5	Semi standard non polar	33892256
Meglumine,5TMS,isomer #4	CN(C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2023.2	Semi standard non polar	33892256
Meglumine,5TMS,isomer #5	CN(C[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2031.6	Semi standard non polar	33892256
Meglumine,5TMS,isomer #6	CN(C[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2037.5	Semi standard non polar	33892256
Meglumine,6TMS,isomer #1	CN(C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2090.7	Semi standard non polar	33892256
Meglumine,6TMS,isomer #1	CN(C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2117.2	Standard non polar	33892256
Meglumine,6TMS,isomer #1	CN(C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2005.9	Standard polar	33892256
Meglumine,1TBDMS,isomer #1	CNC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H](O)CO	1996.7	Semi standard non polar	33892256
Meglumine,1TBDMS,isomer #2	CNC[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO	2003.1	Semi standard non polar	33892256
Meglumine,1TBDMS,isomer #3	CNC[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2012.6	Semi standard non polar	33892256
Meglumine,1TBDMS,isomer #4	CNC[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2035.6	Semi standard non polar	33892256
Meglumine,1TBDMS,isomer #5	CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C	2067.9	Semi standard non polar	33892256
Meglumine,1TBDMS,isomer #6	CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[Si](C)(C)C(C)(C)C	2185.2	Semi standard non polar	33892256
Meglumine,2TBDMS,isomer #1	CNC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO	2255.8	Semi standard non polar	33892256
Meglumine,2TBDMS,isomer #10	CNC[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2299.4	Semi standard non polar	33892256
Meglumine,2TBDMS,isomer #11	CNC[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C	2299.8	Semi standard non polar	33892256
Meglumine,2TBDMS,isomer #12	CN(C[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)[Si](C)(C)C(C)(C)C	2386.4	Semi standard non polar	33892256
Meglumine,2TBDMS,isomer #13	CNC[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2303.9	Semi standard non polar	33892256
Meglumine,2TBDMS,isomer #14	CN(C[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2404.9	Semi standard non polar	33892256
Meglumine,2TBDMS,isomer #15	CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2428.8	Semi standard non polar	33892256
Meglumine,2TBDMS,isomer #2	CNC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2262.5	Semi standard non polar	33892256
Meglumine,2TBDMS,isomer #3	CNC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2275.0	Semi standard non polar	33892256
Meglumine,2TBDMS,isomer #4	CNC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C	2290.7	Semi standard non polar	33892256
Meglumine,2TBDMS,isomer #5	CN(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H](O)CO)[Si](C)(C)C(C)(C)C	2407.8	Semi standard non polar	33892256
Meglumine,2TBDMS,isomer #6	CNC[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2286.2	Semi standard non polar	33892256
Meglumine,2TBDMS,isomer #7	CNC[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2294.4	Semi standard non polar	33892256
Meglumine,2TBDMS,isomer #8	CNC[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C	2309.1	Semi standard non polar	33892256
Meglumine,2TBDMS,isomer #9	CN(C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO)[Si](C)(C)C(C)(C)C	2404.5	Semi standard non polar	33892256
Meglumine,3TBDMS,isomer #1	CNC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2509.7	Semi standard non polar	33892256
Meglumine,3TBDMS,isomer #10	CN(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2659.8	Semi standard non polar	33892256
Meglumine,3TBDMS,isomer #11	CNC[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2555.1	Semi standard non polar	33892256
Meglumine,3TBDMS,isomer #12	CNC[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C	2557.8	Semi standard non polar	33892256
Meglumine,3TBDMS,isomer #13	CN(C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)[Si](C)(C)C(C)(C)C	2656.4	Semi standard non polar	33892256
Meglumine,3TBDMS,isomer #14	CNC[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2559.2	Semi standard non polar	33892256
Meglumine,3TBDMS,isomer #15	CN(C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2668.2	Semi standard non polar	33892256
Meglumine,3TBDMS,isomer #16	CN(C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2662.2	Semi standard non polar	33892256
Meglumine,3TBDMS,isomer #17	CNC[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2540.5	Semi standard non polar	33892256
Meglumine,3TBDMS,isomer #18	CN(C[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2649.7	Semi standard non polar	33892256
Meglumine,3TBDMS,isomer #19	CN(C[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2653.3	Semi standard non polar	33892256
Meglumine,3TBDMS,isomer #2	CNC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2525.4	Semi standard non polar	33892256
Meglumine,3TBDMS,isomer #20	CN(C[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2647.3	Semi standard non polar	33892256
Meglumine,3TBDMS,isomer #3	CNC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C	2539.9	Semi standard non polar	33892256
Meglumine,3TBDMS,isomer #4	CN(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO)[Si](C)(C)C(C)(C)C	2643.5	Semi standard non polar	33892256
Meglumine,3TBDMS,isomer #5	CNC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2520.4	Semi standard non polar	33892256
Meglumine,3TBDMS,isomer #6	CNC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C	2541.6	Semi standard non polar	33892256
Meglumine,3TBDMS,isomer #7	CN(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)[Si](C)(C)C(C)(C)C	2654.6	Semi standard non polar	33892256
Meglumine,3TBDMS,isomer #8	CNC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2537.9	Semi standard non polar	33892256
Meglumine,3TBDMS,isomer #9	CN(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2651.5	Semi standard non polar	33892256
Meglumine,4TBDMS,isomer #1	CNC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2738.8	Semi standard non polar	33892256
Meglumine,4TBDMS,isomer #10	CN(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2887.4	Semi standard non polar	33892256
Meglumine,4TBDMS,isomer #11	CNC[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2777.4	Semi standard non polar	33892256
Meglumine,4TBDMS,isomer #12	CN(C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2905.3	Semi standard non polar	33892256
Meglumine,4TBDMS,isomer #13	CN(C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2911.8	Semi standard non polar	33892256
Meglumine,4TBDMS,isomer #14	CN(C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2913.1	Semi standard non polar	33892256
Meglumine,4TBDMS,isomer #15	CN(C[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2892.3	Semi standard non polar	33892256
Meglumine,4TBDMS,isomer #2	CNC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C	2743.0	Semi standard non polar	33892256
Meglumine,4TBDMS,isomer #3	CN(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)[Si](C)(C)C(C)(C)C	2881.4	Semi standard non polar	33892256
Meglumine,4TBDMS,isomer #4	CNC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2737.6	Semi standard non polar	33892256
Meglumine,4TBDMS,isomer #5	CN(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2893.0	Semi standard non polar	33892256
Meglumine,4TBDMS,isomer #6	CN(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2884.0	Semi standard non polar	33892256
Meglumine,4TBDMS,isomer #7	CNC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2737.0	Semi standard non polar	33892256
Meglumine,4TBDMS,isomer #8	CN(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2897.0	Semi standard non polar	33892256
Meglumine,4TBDMS,isomer #9	CN(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2910.5	Semi standard non polar	33892256
Meglumine,5TBDMS,isomer #1	CNC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2975.6	Semi standard non polar	33892256
Meglumine,5TBDMS,isomer #2	CN(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3109.0	Semi standard non polar	33892256
Meglumine,5TBDMS,isomer #3	CN(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3111.6	Semi standard non polar	33892256
Meglumine,5TBDMS,isomer #4	CN(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3108.1	Semi standard non polar	33892256
Meglumine,5TBDMS,isomer #5	CN(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3113.2	Semi standard non polar	33892256
Meglumine,5TBDMS,isomer #6	CN(C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3128.7	Semi standard non polar	33892256
Meglumine,6TBDMS,isomer #1	CN(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3341.6	Semi standard non polar	33892256
Meglumine,6TBDMS,isomer #1	CN(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3154.5	Standard non polar	33892256
Meglumine,6TBDMS,isomer #1	CN(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2665.4	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB09415

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8249

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Meglumine

METLIN ID

Not Available

PubChem Compound

8567

PDB ID

Not Available

ChEBI ID

59732

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1267041

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Meglumine (HMDB0240291)

MOL for HMDB0240291 (Meglumine)

3D MOL for HMDB0240291 (Meglumine)

3D SDF for HMDB0240291 (Meglumine)

3D-SDF for HMDB0240291 (Meglumine)

PDB for HMDB0240291 (Meglumine)

3D PDB for HMDB0240291 (Meglumine)

SMILES for HMDB0240291 (Meglumine)

INCHI for HMDB0240291 (Meglumine)

Structure for HMDB0240291 (Meglumine)

3D Structure for HMDB0240291 (Meglumine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized