MiMeDB: Showing metabocard for alpha,alpha'-trehalose 6-mycolic acid (MMDBc0055720)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:03:23 UTC

Update Date

2025-10-07 16:09:18 UTC

Metabolite ID

MMDBc0055720

Metabolite Identification

Common Name

alpha,alpha'-trehalose 6-mycolic acid

Description

alpha,alpha'-trehalose 6-mycolic acid is a complex lipid belonging to the class of mycolic acids. There is limited literature available on this metabolite, indicating a need for further research to fully understand its biological significance and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222032D          

 71 72  0  0  1  0            999 V2000
    2.2112  -14.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5104   -9.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2404   -8.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411  -12.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3501   -7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 70  1  1  0  0  0
 44 71  1  1  0  0  0
M  END


  Mrv1652306172222032D          

 71 72  0  0  1  0            999 V2000
    2.2112  -14.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5104   -9.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 62  1  6  0  0  0
 35 63  1  6  0  0  0
 36 64  1  1  0  0  0
 37 65  1  1  0  0  0
 38 66  1  6  0  0  0
 39 67  1  6  0  0  0
 40 68  1  1  0  0  0
 41 69  1  1  0  0  0
 43 70  1  1  0  0  0
 44 71  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0055720

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCCCC([H])(O)C([H])(CCCCCCCCCCCCCC)C(=O)OC[C@@]1([H])O[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C44H82O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(46)32(28-26-24-22-20-18-16-14-12-10-8-6-4-2)42(53)54-31-35-37(48)39(50)41(52)44(56-35)57-43-40(51)38(49)36(47)34(30-45)55-43/h13,15,32-41,43-52H,3-12,14,16-31H2,1-2H3/b15-13+/t32?,33?,34-,35-,36-,37-,38+,39+,40-,41-,43-,44-/m1/s1

> <INCHI_KEY>
DIYJLQPZULMTGY-HNBCZZSGSA-N

> <FORMULA>
C44H82O13

> <MOLECULAR_WEIGHT>
819.127

> <EXACT_MASS>
818.5755427

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
96.10046314146521

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl (11E)-3-hydroxy-2-tetradecyloctadec-11-enoate

> <JCHEM_LOGP>
7.8364625683333315

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.427745194382553

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.90598663110692

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9318225109886553

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999998

> <JCHEM_REFRACTIVITY>
218.14970000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
α,α'-trehalose 6-mycolate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       4.128 -26.647   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.019 -17.916   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.632 -25.192   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.515 -16.461   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.623 -24.028   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.128 -22.573   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.499 -14.715   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.119 -21.409   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.987 -14.424   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.623 -19.953   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.483 -12.969   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.615 -18.789   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.970 -12.678   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.119 -17.334   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.466 -11.222   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.111 -16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.954 -10.931   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.615 -14.715   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.450  -9.476   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.607 -13.551   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.938  -9.185   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.111 -12.096   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.434  -7.730   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.103 -10.931   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.921  -7.439   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.607  -9.476   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.417  -5.984   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.599  -8.312   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.193  -3.365   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.119  -5.111   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.095  -5.693   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.103  -6.857   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.185  -2.200   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.632  -4.820   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.689  -0.745   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.640  -5.984   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.681   0.419   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.152  -5.693   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.168   0.128   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.656  -4.238   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.599  -4.238   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.664  -1.327   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.648  -3.074   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      11.689  -4.820   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.615  -6.566   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      13.201  -0.454   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.136  -7.439   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      11.185   1.874   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.160  -6.857   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.160   1.292   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.168  -3.947   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -0.409  -3.074   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.111  -3.947   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       9.672  -2.491   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       5.136  -3.365   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       7.152  -1.618   0.000  0.00  0.00           O+0
HETATM   58  H   UNK     0       1.103 -19.080   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.632 -17.043   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.409  -7.148   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.607  -5.402   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      12.697  -1.909   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.128  -6.275   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      12.193   0.710   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.648  -7.148   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      10.177  -1.036   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.144  -4.529   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.672   1.583   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.664  -5.402   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.656  -0.163   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.160  -2.782   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15   58                                                  
CONECT   14   12   16                                                       
CONECT   15   13   17   59                                                  
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   32                                                       
CONECT   29   27   33                                                       
CONECT   30   34   45                                                       
CONECT   31   35   54                                                       
CONECT   32   28   33   42   60                                             
CONECT   33   29   32   46   61                                             
CONECT   34   30   36   55   62                                             
CONECT   35   31   37   56   63                                             
CONECT   36   34   38   47   64                                             
CONECT   37   35   39   48   65                                             
CONECT   38   36   40   49   66                                             
CONECT   39   37   41   50   67                                             
CONECT   40   38   43   51   68                                             
CONECT   41   39   44   52   69                                             
CONECT   42   32   53   54                                                  
CONECT   43   40   55   57   70                                             
CONECT   44   41   56   57   71                                             
CONECT   45   30                                                            
CONECT   46   33                                                            
CONECT   47   36                                                            
CONECT   48   37                                                            
CONECT   49   38                                                            
CONECT   50   39                                                            
CONECT   51   40                                                            
CONECT   52   41                                                            
CONECT   53   42                                                            
CONECT   54   31   42                                                       
CONECT   55   34   43                                                       
CONECT   56   35   44                                                       
CONECT   57   43   44                                                       
CONECT   58   13                                                            
CONECT   59   15                                                            
CONECT   60   32                                                            
CONECT   61   33                                                            
CONECT   62   34                                                            
CONECT   63   35                                                            
CONECT   64   36                                                            
CONECT   65   37                                                            
CONECT   66   38                                                            
CONECT   67   39                                                            
CONECT   68   40                                                            
CONECT   69   41                                                            
CONECT   70   43                                                            
CONECT   71   44                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  144    0
END

Synonyms

Value	Source
a,Alpha'-trehalose 6-mycolate	Generator
a,Alpha'-trehalose 6-mycolic acid	Generator
alpha,Alpha'-trehalose 6-mycolic acid	Generator
Α,alpha'-trehalose 6-mycolate	Generator
Α,alpha'-trehalose 6-mycolic acid	Generator

Molecular Formula

C₄₄H₈₂O₁₃

Average Mass

819.127

Monoisotopic Mass

818.5755427

IUPAC Name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl (11E)-3-hydroxy-2-tetradecyloctadec-11-enoate

Traditional Name

α,α'-trehalose 6-mycolate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCC)=C(\[H])CCCCCCCC([H])(O)C([H])(CCCCCCCCCCCCCC)C(=O)OC[C@@]1([H])O[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C44H82O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(46)32(28-26-24-22-20-18-16-14-12-10-8-6-4-2)42(53)54-31-35-37(48)39(50)41(52)44(56-35)57-43-40(51)38(49)36(47)34(30-45)55-43/h13,15,32-41,43-52H,3-12,14,16-31H2,1-2H3/b15-13+/t32?,33?,34-,35-,36-,37-,38+,39+,40-,41-,43-,44-/m1/s1

InChI Key

DIYJLQPZULMTGY-HNBCZZSGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Long chain fatty alcohol
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Beta-hydroxy acid
Fatty acid ester
Fatty acyl
Oxane
Hydroxy acid
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Primary alcohol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

trehalose monomycolate (CHEBI:18234 )
monoacyl alpha,alpha-trehalose (CHEBI:18234 )
Mycolic acids (C04218 )
Acyltrehaloses (C04218 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	7.84	ChemAxon
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	215.83 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	218.15 m³·mol⁻¹	ChemAxon
Polarizability	96.1 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	82.8
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	102.9
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	994.5
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	1246.0
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	1061.0
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	152.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	5089.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	186.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	323.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	699.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	59.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	189.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	285.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	13.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	194.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	714.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	695.4
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	2800.1
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	1989.8

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	alpha,alpha'-trehalose 6-mycolic acid_TMS_1	CCCCCC/C=C/CCCCCCCC(O[Si](C)(C)C)C(CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	standard non polar	2025-10-24	2398.8
Gas Chromatography	alpha,alpha'-trehalose 6-mycolic acid_TMS_2	CCCCCC/C=C/CCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	standard non polar	2025-10-24	3257.98
Gas Chromatography	alpha,alpha'-trehalose 6-mycolic acid_TMS_3	CCCCCC/C=C/CCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	standard non polar	2025-10-24	2676.62
Gas Chromatography	alpha,alpha'-trehalose 6-mycolic acid_TMS_4	CCCCCC/C=C/CCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	standard non polar	2025-10-24	1986.2
Gas Chromatography	alpha,alpha'-trehalose 6-mycolic acid_TMS_5	CCCCCC/C=C/CCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	standard non polar	2025-10-24	1483.37
Gas Chromatography	alpha,alpha'-trehalose 6-mycolic acid_TMS_6	CCCCCC/C=C/CCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	standard non polar	2025-10-24	2258.34
Gas Chromatography	alpha,alpha'-trehalose 6-mycolic acid_TMS_7	CCCCCC/C=C/CCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-24	851.197
Gas Chromatography	alpha,alpha'-trehalose 6-mycolic acid_TMS_8	CCCCCC/C=C/CCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2358.16
Gas Chromatography	alpha,alpha'-trehalose 6-mycolic acid_TMS_1	CCCCCC/C=C/CCCCCCCC(O[Si](C)(C)C)C(CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	standard polar	2025-10-24	984.894
Gas Chromatography	alpha,alpha'-trehalose 6-mycolic acid_TMS_2	CCCCCC/C=C/CCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	standard polar	2025-10-24	2619.52
Gas Chromatography	alpha,alpha'-trehalose 6-mycolic acid_TMS_3	CCCCCC/C=C/CCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	standard polar	2025-10-24	3564.75
Gas Chromatography	alpha,alpha'-trehalose 6-mycolic acid_TMS_4	CCCCCC/C=C/CCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	standard polar	2025-10-24	3310.79
Gas Chromatography	alpha,alpha'-trehalose 6-mycolic acid_TMS_5	CCCCCC/C=C/CCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	standard polar	2025-10-24	2137.47
Gas Chromatography	alpha,alpha'-trehalose 6-mycolic acid_TMS_6	CCCCCC/C=C/CCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	standard polar	2025-10-24	2993.29
Gas Chromatography	alpha,alpha'-trehalose 6-mycolic acid_TMS_7	CCCCCC/C=C/CCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-24	821.822
Gas Chromatography	alpha,alpha'-trehalose 6-mycolic acid_TMS_8	CCCCCC/C=C/CCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2903.1

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Actinobacteria	9	Human ; Cattle
Bacteria	Actinobacteria	5	Human ; Cattle

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26333126

KEGG Compound ID

C04218

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44176383

PDB ID

Not Available

ChEBI ID

18234

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for alpha,alpha'-trehalose 6-mycolic acid (MMDBc0055720)

MOL for #<Metabolite:0x00007f9aaf2c56e0>

3D MOL for #<Metabolite:0x00007f9aaf2c56e0>

3D SDF for #<Metabolite:0x00007f9aaf2c56e0>

3D-SDF for #<Metabolite:0x00007f9aaf2c56e0>

PDB for #<Metabolite:0x00007f9aaf2c56e0>

3D PDB for #<Metabolite:0x00007f9aaf2c56e0>

SMILES for #<Metabolite:0x00007f9aaf2c56e0>

INCHI for #<Metabolite:0x00007f9aaf2c56e0>

Structure for #<Metabolite:0x00007f9aaf2c56e0>

3D Structure for #<Metabolite:0x00007f9aaf2c56e0>