MiMeDB: Showing metabocard for N-Acetyl-D-galactosamine 1-phosphate (MMDBc0030322)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 00:03:26 UTC

Update Date

2022-08-31 17:43:41 UTC

Metabolite ID

MMDBc0030322

Metabolite Identification

Common Name

N-Acetyl-D-galactosamine 1-phosphate

Description

N-Acetyl-D-galactosamine 1-phosphate is an intermediate in amino sugar metabolism. The enzyme UDP-N-acetylgalactosamine diphosphorylase catalyzes the conversion of this metabolite into UDP-N-acetyl-D-galactosamine. In the same pathway, the enzyme N-acetylgalactosamine kinase catalyzes the phosphorylation of this metabolite from N-Acetyl-D-galactosamine using ATP or ITP. These two reactions are irreversible and occur in the cytosol. (BiGG database)

Structure

MOL SDF PDB SMILES InChI

49859685
  Mrv0541 07101213582D          

 33 33  0  0  1  0            999 V2000
    5.6655    0.2558    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.1568    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0780    0.9702    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2530   -0.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075    0.2558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -0.5693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.9818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.2558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    0.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182   -1.7179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470   -2.2874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.7490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.4933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480    2.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250    2.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
 13  3  1  6  0  0  0
  3 28  1  0  0  0  0
 14  4  1  6  0  0  0
  4 29  1  0  0  0  0
 16  5  1  1  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  7 18  2  0  0  0  0
 12 11  1  1  0  0  0
 11 18  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  6  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  CHG  2   8  -1   9  -1
M  END

49859685
  Mrv0541 07101213582D          

 33 33  0  0  1  0            999 V2000
    5.6655    0.2558    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.1568    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0780    0.9702    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2530   -0.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075    0.2558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -0.5693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.9818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.2558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    0.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182   -1.7179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470   -2.2874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.7490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.4933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480    2.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250    2.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
 13  3  1  6  0  0  0
  3 28  1  0  0  0  0
 14  4  1  6  0  0  0
  4 29  1  0  0  0  0
 16  5  1  1  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  7 18  2  0  0  0  0
 12 11  1  1  0  0  0
 11 18  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  6  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  CHG  2   8  -1   9  -1
M  END
> <DATABASE_ID>
MMDBc0030322

> <DATABASE_NAME>
MIME

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@]([H])(OP([O-])([O-])=O)[C@]([H])(N([H])C(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-2/t4-,5-,6+,7-,8-/m1/s1

> <INCHI_KEY>
FZLJPEPAYPUMMR-JAJWTYFOSA-L

> <FORMULA>
C8H14NO9P

> <MOLECULAR_WEIGHT>
299.1718

> <EXACT_MASS>
299.040617563

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
24.742649070510538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl phosphate

> <ALOGPS_LOGP>
-2.17

> <JCHEM_LOGP>
-3.3441404429999997

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.238176832880029

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1819802553665197

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7889787416026021

> <JCHEM_POLAR_SURFACE_AREA>
171.44

> <JCHEM_REFRACTIVITY>
55.65420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-JUL-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 49859685                                          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-JUL-12         0                                  
HETATM    1  P   UNK     0      10.576   0.477   0.000  0.00  0.00           P+0
HETATM    2  O   UNK     0       7.908  -1.063   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.907   1.247   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.907  -1.833   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       9.242   1.247   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       7.908  -4.143   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       9.242   2.787   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      11.909  -0.293   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0      11.346   1.811   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       9.806  -0.856   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       6.574   2.787   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       6.574   1.247   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.241   0.477   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.241  -1.063   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.574  -1.833   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.908   0.477   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.574  -3.373   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.908   3.557   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.908   5.098   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       7.401   1.725   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       5.241   1.432   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       4.414  -0.585   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       7.401  -2.310   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       7.908   1.432   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       5.634  -3.207   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       6.248  -4.270   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       5.747   3.265   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.080   0.770   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.907  -2.787   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       7.908  -5.098   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       8.863   5.098   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       7.908   6.052   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.953   5.098   0.000  0.00  0.00           H+0
CONECT    1    5    8    9   10                                             
CONECT    2   15   16                                                       
CONECT    3   13   28                                                       
CONECT    4   14   29                                                       
CONECT    5    1   16                                                       
CONECT    6   17   30                                                       
CONECT    7   18                                                            
CONECT    8    1                                                            
CONECT    9    1                                                            
CONECT   10    1                                                            
CONECT   11   12   18   27                                                  
CONECT   12   11   13   16   20                                             
CONECT   13    3   12   14   21                                             
CONECT   14    4   13   15   22                                             
CONECT   15    2   14   17   23                                             
CONECT   16    2    5   12   24                                             
CONECT   17    6   15   25   26                                             
CONECT   18    7   11   19                                                  
CONECT   19   18   31   32   33                                             
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   17                                                            
CONECT   27   11                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    6                                                            
CONECT   31   19                                                            
CONECT   32   19                                                            
CONECT   33   19                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   66    0
END

Synonyms

Value	Source
2-Acetamido-2-deoxy-1-O-phosphonato-alpha-D-galactopyranose	ChEBI
N-Acetyl-alpha-D-galactosamine 1-phosphate	ChEBI
N-Acetyl-alpha-D-galactosamine 1-phosphate dianion	ChEBI
N-Acetyl-D-galactosamine 1-phosphate(2-)	ChEBI
2-Acetamido-2-deoxy-1-O-phosphonato-a-D-galactopyranose	Generator
2-Acetamido-2-deoxy-1-O-phosphonato-α-D-galactopyranose	Generator
N-Acetyl-a-D-galactosamine 1-phosphate	Generator
N-Acetyl-a-D-galactosamine 1-phosphoric acid	Generator
N-Acetyl-alpha-D-galactosamine 1-phosphoric acid	Generator
N-Acetyl-α-D-galactosamine 1-phosphate	Generator
N-Acetyl-α-D-galactosamine 1-phosphoric acid	Generator
N-Acetyl-a-D-galactosamine 1-phosphate dianion	Generator
N-Acetyl-a-D-galactosamine 1-phosphoric acid dianion	Generator
N-Acetyl-alpha-D-galactosamine 1-phosphoric acid dianion	Generator
N-Acetyl-α-D-galactosamine 1-phosphate dianion	Generator
N-Acetyl-α-D-galactosamine 1-phosphoric acid dianion	Generator
N-Acetyl-D-galactosamine 1-phosphoric acid(2-)	Generator
N-Acetyl-D-galactosamine 1-phosphoric acid	Generator

Molecular Formula

C₈H₁₄NO₉P

Average Mass

299.1718

Monoisotopic Mass

299.040617563

IUPAC Name

(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl phosphate

Traditional Name

(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl phosphate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@]([H])(OP([O-])([O-])=O)[C@]([H])(N([H])C(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-2/t4-,5-,6+,7-,8-/m1/s1

InChI Key

FZLJPEPAYPUMMR-JAJWTYFOSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acyl-alpha-hexosamines

Alternative Parents

Substituents

N-acyl-alpha-hexosamine
Hexose monosaccharide
Monosaccharide phosphate
Monosaccharide
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Alkyl phosphate
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Primary alcohol
Organic oxide
Alcohol
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

organophosphate oxoanion (CHEBI:61970 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	51.8 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-3.3	ChemAxon
logS	-0.81	ALOGPS
pKa (Strongest Acidic)	1.18	ChemAxon
pKa (Strongest Basic)	-0.79	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	171.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	55.65 m³·mol⁻¹	ChemAxon
Polarizability	24.74 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0029000000-7dee6cdc2ef63f935dfe	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-2191000000-f590ecb73b66856cac3a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06r6-9210000000-8a6f355306bbba5b9153	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000j-9430000000-5954701eba8bd70095f1	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aba-9540000000-f8470d3f4e85ae8bd830	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9200000000-2d76753ed2405ffbee42	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	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)	2025-10-23	398.4
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	233.6
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-23	92.2
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	288.6
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	250.4
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	263.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (void)	2025-10-23	1024.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	583.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	859.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	166.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	232.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	169.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	55.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	403.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	613.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-23	59.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-23	206.0
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1067.5
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	633.7

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	N-Acetyl-D-galactosamine 1-phosphate_TMS_1	CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O	standard non polar	2025-10-24	2034.55
Gas Chromatography	N-Acetyl-D-galactosamine 1-phosphate_TMS_2	CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2066.41
Gas Chromatography	N-Acetyl-D-galactosamine 1-phosphate_TMS_3	CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-24	1820.96
Gas Chromatography	N-Acetyl-D-galactosamine 1-phosphate_TMS_4	CC(=O)N([C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@H](O)[C@@H]1O)[Si](C)(C)C	standard non polar	2025-10-24	2764.4
Gas Chromatography	N-Acetyl-D-galactosamine 1-phosphate_TMS_5	CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-24	2896.57
Gas Chromatography	N-Acetyl-D-galactosamine 1-phosphate_TMS_6	CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1671.02
Gas Chromatography	N-Acetyl-D-galactosamine 1-phosphate_TMS_7	CC(=O)N([C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O)[Si](C)(C)C	standard non polar	2025-10-24	2900.69
Gas Chromatography	N-Acetyl-D-galactosamine 1-phosphate_TMS_8	CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2362.29
Gas Chromatography	N-Acetyl-D-galactosamine 1-phosphate_TMS_9	CC(=O)N([C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	2176.25
Gas Chromatography	N-Acetyl-D-galactosamine 1-phosphate_TMS_10	CC(=O)N([C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	standard non polar	2025-10-24	1963.11
Gas Chromatography	N-Acetyl-D-galactosamine 1-phosphate_TMS_11	CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2235.26
Gas Chromatography	N-Acetyl-D-galactosamine 1-phosphate_TMS_12	CC(=O)N([C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	standard non polar	2025-10-24	1669.87
Gas Chromatography	N-Acetyl-D-galactosamine 1-phosphate_TMS_13	CC(=O)N([C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	2404.88
Gas Chromatography	N-Acetyl-D-galactosamine 1-phosphate_TMS_14	CC(=O)N([C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	1456.72
Gas Chromatography	N-Acetyl-D-galactosamine 1-phosphate_TMS_15	CC(=O)N([C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	3021.69
Gas Chromatography	N-Acetyl-D-galactosamine 1-phosphate_TMS_1	CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O	standard polar	2025-10-24	1334.46
Gas Chromatography	N-Acetyl-D-galactosamine 1-phosphate_TMS_2	CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2536.04
Gas Chromatography	N-Acetyl-D-galactosamine 1-phosphate_TMS_3	CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-24	1884.22
Gas Chromatography	N-Acetyl-D-galactosamine 1-phosphate_TMS_4	CC(=O)N([C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@H](O)[C@@H]1O)[Si](C)(C)C	standard polar	2025-10-24	2452.84
Gas Chromatography	N-Acetyl-D-galactosamine 1-phosphate_TMS_5	CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-24	2617.73
Gas Chromatography	N-Acetyl-D-galactosamine 1-phosphate_TMS_6	CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2108.53
Gas Chromatography	N-Acetyl-D-galactosamine 1-phosphate_TMS_7	CC(=O)N([C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O)[Si](C)(C)C	standard polar	2025-10-24	1954.29
Gas Chromatography	N-Acetyl-D-galactosamine 1-phosphate_TMS_8	CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	1950.27
Gas Chromatography	N-Acetyl-D-galactosamine 1-phosphate_TMS_9	CC(=O)N([C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	1750.16
Gas Chromatography	N-Acetyl-D-galactosamine 1-phosphate_TMS_10	CC(=O)N([C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	standard polar	2025-10-24	2500.61
Gas Chromatography	N-Acetyl-D-galactosamine 1-phosphate_TMS_11	CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2213.88
Gas Chromatography	N-Acetyl-D-galactosamine 1-phosphate_TMS_12	CC(=O)N([C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	standard polar	2025-10-24	1658.5
Gas Chromatography	N-Acetyl-D-galactosamine 1-phosphate_TMS_13	CC(=O)N([C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	1207.72
Gas Chromatography	N-Acetyl-D-galactosamine 1-phosphate_TMS_14	CC(=O)N([C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	2138.36
Gas Chromatography	N-Acetyl-D-galactosamine 1-phosphate_TMS_15	CC(=O)N([C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	2846.55

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

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	Human ; Human feces; Human feces; pleural fluid plaque; bal	Unknown
Archaea/Archaea	Crenarchaeota	1

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
Human Feces	Detected but not Quantified									HMDB

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD-7246

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49859685

PDB ID

Not Available

ChEBI ID

61970

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
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 N-Acetyl-D-galactosamine 1-phosphate (MMDBc0030322)

MOL for #<Metabolite:0x00007f9ad8511628>

3D MOL for #<Metabolite:0x00007f9ad8511628>

3D SDF for #<Metabolite:0x00007f9ad8511628>

3D-SDF for #<Metabolite:0x00007f9ad8511628>

PDB for #<Metabolite:0x00007f9ad8511628>

3D PDB for #<Metabolite:0x00007f9ad8511628>

SMILES for #<Metabolite:0x00007f9ad8511628>

INCHI for #<Metabolite:0x00007f9ad8511628>

Structure for #<Metabolite:0x00007f9ad8511628>

3D Structure for #<Metabolite:0x00007f9ad8511628>