MiMeDB: Showing metabocard for N-acetyl-3-amino-3,6-dideoxy-d-galactose (MMDBc0001232)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-14 19:32:39 UTC

Update Date

2025-10-07 16:04:26 UTC

Metabolite ID

MMDBc0001232

Metabolite Identification

Common Name

N-acetyl-3-amino-3,6-dideoxy-d-galactose

Description

N-acetyl-3-amino-3,6-dideoxy-d-galactose is a carbohydrate derivative belonging to the class of amino sugars. Its chemical structure features an acetyl group and amino functionality on a d-galactose backbone, specifically modified to include dideoxy characteristics at the 3 and 6 positions. This compound is significant in the context of microbial cell walls, as it has been identified as a constituent of the cell wall in Xanthomonas campestris, a plant pathogenic bacterium (PMID:5846977 ). The presence of N-acetyl-3-amino-3,6-dideoxy-d-galactose in bacterial cell walls suggests its involvement in structural integrity and possibly in the modulation of interactions with host plants. Additionally, this metabolite may participate in various biosynthetic pathways related to glycoprotein and glycolipid synthesis, reflecting its importance in cellular processes and microbial physiology.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142121322D          

 18 17  0  0  1  0            999 V2000
    5.3625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  4  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  7  9  1  1  0  0  0
 10  3  2  0  0  0  0
  4 11  1  1  0  0  0
 12  5  1  0  0  0  0
  6 13  1  1  0  0  0
  8 14  1  6  0  0  0
  4 15  1  1  0  0  0
  6 16  1  1  0  0  0
  7 17  1  1  0  0  0
  8 18  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0001232

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(O)[C@]([H])(O)[C@]([H])(N=C(C)O)[C@@]([H])(O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO5/c1-4(11)8(14)7(6(13)3-10)9-5(2)12/h3-4,6-8,11,13-14H,1-2H3,(H,9,12)/t4-,6+,7-,8+/m1/s1

> <INCHI_KEY>
NGULQTOJUIQGLA-APTPUMFKSA-N

> <FORMULA>
C8H15NO5

> <MOLECULAR_WEIGHT>
205.21

> <EXACT_MASS>
205.095022587

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.617105698870976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3S,4R,5R)-2,4,5-trihydroxy-1-oxohexan-3-yl]ethanimidic acid

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-1.9898816630000005

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.793295410806909

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.878059376625606

> <JCHEM_PKA_STRONGEST_BASIC>
2.2487228123046528

> <JCHEM_POLAR_SURFACE_AREA>
110.35000000000001

> <JCHEM_REFRACTIVITY>
47.4249

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3S,4R,5R)-2,4,5-trihydroxy-1-oxohexan-3-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0      10.010  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.080  -5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.470  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.700  -2.667   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.390  -4.001   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       7.700   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.080  -2.667   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.160  -0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.470  -4.001   0.000  0.00  0.00           O+0
HETATM   15  H   UNK     0       9.240  -2.667   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       4.620  -2.667   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       6.930  -1.334   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       6.930  -4.001   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6   10                                                       
CONECT    4    1    8   11   15                                             
CONECT    5    2    9   12                                                  
CONECT    6    3    7   13   16                                             
CONECT    7    6    8    9   17                                             
CONECT    8    4    7   14   18                                             
CONECT    9    5    7                                                       
CONECT   10    3                                                            
CONECT   11    4                                                            
CONECT   12    5                                                            
CONECT   13    6                                                            
CONECT   14    8                                                            
CONECT   15    4                                                            
CONECT   16    6                                                            
CONECT   17    7                                                            
CONECT   18    8                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

Synonyms

Not Available

Molecular Formula

C₈H₁₅NO₅

Average Mass

205.21

Monoisotopic Mass

205.095022587

IUPAC Name

N-[(2R,3S,4R,5R)-2,4,5-trihydroxy-1-oxohexan-3-yl]ethanimidic acid

Traditional Name

N-[(2R,3S,4R,5R)-2,4,5-trihydroxy-1-oxohexan-3-yl]ethanimidic acid

CAS Registry Number

Not Available

SMILES

[H][C@](C)(O)[C@]([H])(O)[C@]([H])(N=C(C)O)[C@@]([H])(O)C=O

InChI Identifier

InChI=1S/C8H15NO5/c1-4(11)8(14)7(6(13)3-10)9-5(2)12/h3-4,6-8,11,13-14H,1-2H3,(H,9,12)/t4-,6+,7-,8+/m1/s1

InChI Key

NGULQTOJUIQGLA-APTPUMFKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharides

Alternative Parents

Substituents

Monosaccharide
Alpha-hydroxyaldehyde
Acetamide
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Polyol
Carboxylic acid derivative
Aldehyde
Organonitrogen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	21.5 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-2	ChemAxon
logS	-0.98	ALOGPS
pKa (Strongest Acidic)	5.88	ChemAxon
pKa (Strongest Basic)	2.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	110.35 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	47.42 m³·mol⁻¹	ChemAxon
Polarizability	19.62 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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)	2025-10-23	409.2
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	326.5
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	47.2
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	231.8
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	281.8
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (void)	2025-10-23	251.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (void)	2025-10-23	507.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	457.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	604.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	146.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	410.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	159.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	45.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	302.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	552.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	51.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	202.6
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	642.4
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	555.1

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_1	CC(O)=N[C@H]([C@@H](O)C=O)[C@@H](O)[C@@H](C)O[Si](C)(C)C	standard non polar	2025-10-23	1754.75
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_2	CC(O)=N[C@H]([C@@H](O)C=O)[C@@H](O[Si](C)(C)C)[C@@H](C)O	standard non polar	2025-10-23	1829.76
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_3	CC(=N[C@H]([C@@H](O)C=O)[C@@H](O)[C@@H](C)O)O[Si](C)(C)C	standard non polar	2025-10-23	2385.17
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_4	CC(O)=N[C@H]([C@H](C=O)O[Si](C)(C)C)[C@@H](O)[C@@H](C)O	standard non polar	2025-10-23	1879.93
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_5	CC(O)=N[C@H](C(O)=CO[Si](C)(C)C)[C@@H](O)[C@@H](C)O	standard non polar	2025-10-23	2119.18
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_6	CC(=N[C@H]([C@@H](O)C=O)[C@@H](O)[C@@H](C)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1866.91
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_7	CC(O)=N[C@H]([C@H](C=O)O[Si](C)(C)C)[C@@H](O)[C@@H](C)O[Si](C)(C)C	standard non polar	2025-10-23	2255.05
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_8	CC(O)=N[C@H]([C@@H](O)C=O)[C@@H](O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C	standard non polar	2025-10-23	2113.72
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_9	CC(O)=N[C@H](C(O)=CO[Si](C)(C)C)[C@@H](O)[C@@H](C)O[Si](C)(C)C	standard non polar	2025-10-23	1760.86
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_10	CC(=N[C@H]([C@@H](O)C=O)[C@@H](O[Si](C)(C)C)[C@@H](C)O)O[Si](C)(C)C	standard non polar	2025-10-23	1929.85
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_11	CC(O)=N[C@H]([C@H](C=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](C)O	standard non polar	2025-10-23	2425.32
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_12	CC(O)=N[C@H](C(O)=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](C)O	standard non polar	2025-10-23	2213.36
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_13	CC(=N[C@H]([C@H](C=O)O[Si](C)(C)C)[C@@H](O)[C@@H](C)O)O[Si](C)(C)C	standard non polar	2025-10-23	2216.62
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_14	CC(=N[C@H](C(O)=CO[Si](C)(C)C)[C@@H](O)[C@@H](C)O)O[Si](C)(C)C	standard non polar	2025-10-23	1723.8
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_15	CC(O)=N[C@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H](C)O	standard non polar	2025-10-23	2090.86
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_16	CC(=N[C@H]([C@H](C=O)O[Si](C)(C)C)[C@@H](O)[C@@H](C)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2071.78
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_17	CC(=N[C@H]([C@@H](O)C=O)[C@@H](O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1879.56
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_18	CC(=N[C@H](C(O)=CO[Si](C)(C)C)[C@@H](O)[C@@H](C)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2293.25
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_19	CC(O)=N[C@H]([C@H](C=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C	standard non polar	2025-10-23	1418.33
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_20	CC(O)=N[C@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H](C)O[Si](C)(C)C	standard non polar	2025-10-23	1847.62
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_21	CC(O)=N[C@H](C(O)=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C	standard non polar	2025-10-23	2074.67
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_22	CC(=N[C@H]([C@H](C=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](C)O)O[Si](C)(C)C	standard non polar	2025-10-23	1708.01
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_23	CC(=N[C@H](C(O)=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](C)O)O[Si](C)(C)C	standard non polar	2025-10-23	2099.63
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_24	CC(O)=N[C@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](C)O	standard non polar	2025-10-23	1789.72
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_25	CC(=N[C@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H](C)O)O[Si](C)(C)C	standard non polar	2025-10-23	1657.28
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_26	CC(=N[C@H]([C@H](C=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2182.87
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_27	CC(=N[C@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H](C)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2117.27
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_28	CC(=N[C@H](C(O)=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2291.88
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_29	CC(O)=N[C@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C	standard non polar	2025-10-23	2328.4
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_30	CC(=N[C@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](C)O)O[Si](C)(C)C	standard non polar	2025-10-23	1493.09
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_31	CC(=N[C@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	895.194
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_1	CC(O)=N[C@H]([C@@H](O)C=O)[C@@H](O)[C@@H](C)O[Si](C)(C)C	standard polar	2025-10-23	2424.95
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_2	CC(O)=N[C@H]([C@@H](O)C=O)[C@@H](O[Si](C)(C)C)[C@@H](C)O	standard polar	2025-10-23	2007.25
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_3	CC(=N[C@H]([C@@H](O)C=O)[C@@H](O)[C@@H](C)O)O[Si](C)(C)C	standard polar	2025-10-23	2133.08
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_4	CC(O)=N[C@H]([C@H](C=O)O[Si](C)(C)C)[C@@H](O)[C@@H](C)O	standard polar	2025-10-23	2024.06
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_5	CC(O)=N[C@H](C(O)=CO[Si](C)(C)C)[C@@H](O)[C@@H](C)O	standard polar	2025-10-23	2189.0
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_6	CC(=N[C@H]([C@@H](O)C=O)[C@@H](O)[C@@H](C)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1655.6
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_7	CC(O)=N[C@H]([C@H](C=O)O[Si](C)(C)C)[C@@H](O)[C@@H](C)O[Si](C)(C)C	standard polar	2025-10-23	2030.65
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_8	CC(O)=N[C@H]([C@@H](O)C=O)[C@@H](O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C	standard polar	2025-10-23	1972.56
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_9	CC(O)=N[C@H](C(O)=CO[Si](C)(C)C)[C@@H](O)[C@@H](C)O[Si](C)(C)C	standard polar	2025-10-23	1787.62
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_10	CC(=N[C@H]([C@@H](O)C=O)[C@@H](O[Si](C)(C)C)[C@@H](C)O)O[Si](C)(C)C	standard polar	2025-10-23	1620.22
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_11	CC(O)=N[C@H]([C@H](C=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](C)O	standard polar	2025-10-23	2472.42
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_12	CC(O)=N[C@H](C(O)=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](C)O	standard polar	2025-10-23	2435.5
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_13	CC(=N[C@H]([C@H](C=O)O[Si](C)(C)C)[C@@H](O)[C@@H](C)O)O[Si](C)(C)C	standard polar	2025-10-23	2028.05
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_14	CC(=N[C@H](C(O)=CO[Si](C)(C)C)[C@@H](O)[C@@H](C)O)O[Si](C)(C)C	standard polar	2025-10-23	2235.65
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_15	CC(O)=N[C@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H](C)O	standard polar	2025-10-23	1569.03
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_16	CC(=N[C@H]([C@H](C=O)O[Si](C)(C)C)[C@@H](O)[C@@H](C)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2255.22
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_17	CC(=N[C@H]([C@@H](O)C=O)[C@@H](O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2356.65
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_18	CC(=N[C@H](C(O)=CO[Si](C)(C)C)[C@@H](O)[C@@H](C)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1363.18
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_19	CC(O)=N[C@H]([C@H](C=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C	standard polar	2025-10-23	2082.46
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_20	CC(O)=N[C@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H](C)O[Si](C)(C)C	standard polar	2025-10-23	2042.26
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_21	CC(O)=N[C@H](C(O)=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C	standard polar	2025-10-23	2508.04
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_22	CC(=N[C@H]([C@H](C=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](C)O)O[Si](C)(C)C	standard polar	2025-10-23	2009.67
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_23	CC(=N[C@H](C(O)=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](C)O)O[Si](C)(C)C	standard polar	2025-10-23	1840.88
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_24	CC(O)=N[C@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](C)O	standard polar	2025-10-23	2717.0
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_25	CC(=N[C@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H](C)O)O[Si](C)(C)C	standard polar	2025-10-23	2630.33
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_26	CC(=N[C@H]([C@H](C=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2310.61
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_27	CC(=N[C@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H](C)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2578.66
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_28	CC(=N[C@H](C(O)=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2232.46
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_29	CC(O)=N[C@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C	standard polar	2025-10-23	1677.14
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_30	CC(=N[C@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](C)O)O[Si](C)(C)C	standard polar	2025-10-23	2277.31
Gas Chromatography	N-acetyl-3-amino-3,6-dideoxy-d-galactose_TMS_31	CC(=N[C@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2421.76

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	Proteobacteria	1		Metabolic reconstruction

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

21376795

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

88100617

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for N-acetyl-3-amino-3,6-dideoxy-d-galactose (MMDBc0001232)

MOL for #<Metabolite:0x00007f9acc58a200>

3D MOL for #<Metabolite:0x00007f9acc58a200>

3D SDF for #<Metabolite:0x00007f9acc58a200>

3D-SDF for #<Metabolite:0x00007f9acc58a200>

PDB for #<Metabolite:0x00007f9acc58a200>

3D PDB for #<Metabolite:0x00007f9acc58a200>

SMILES for #<Metabolite:0x00007f9acc58a200>

INCHI for #<Metabolite:0x00007f9acc58a200>

Structure for #<Metabolite:0x00007f9acc58a200>

3D Structure for #<Metabolite:0x00007f9acc58a200>