MiMeDB: Showing metabocard for UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose (MMDBc0054685)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:24:15 UTC

Update Date

2022-08-12 20:09:03 UTC

Metabolite ID

MMDBc0054685

Metabolite Identification

Common Name

UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose

Description

UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group. UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

  Mrv0541 05041412332D          

 46 48  0  0  1  0            999 V2000
    4.9024    9.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084   12.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757    3.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908    4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231    6.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893    9.8372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6215   12.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    6.6937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2962    3.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631   10.9413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4608   10.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8477   11.1962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0964    6.6937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8414    5.9090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8916   10.1343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1468    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   11.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318    4.6604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264    5.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   12.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811    3.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   10.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192   12.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    6.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4824    6.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243    8.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342    7.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284    9.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424    8.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    7.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047    9.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    5.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069    9.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639    8.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    8.0105    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    9.0724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739   10.0922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189    7.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483   11.7583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663    7.7819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604   11.9247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254    7.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    6.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785   10.6864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  1  1  1  0  0  0
  7  2  1  4  0  0  0
  8  5  1  1  0  0  0
  9  3  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 18  7  2  0  0  0  0
 10 18  1  6  0  0  0
 19  9  2  0  0  0  0
 19 17  1  0  0  0  0
 20  4  1  0  0  0  0
 15 20  1  1  0  0  0
 20 17  1  0  0  0  0
 21  7  1  0  0  0  0
 22  9  1  0  0  0  0
 23 11  2  0  0  0  0
 12 24  1  6  0  0  0
 13 25  1  1  0  0  0
 14 26  1  6  0  0  0
 27 17  2  0  0  0  0
 32  5  1  0  0  0  0
 33  6  1  0  0  0  0
 33 16  1  0  0  0  0
 34  8  1  0  0  0  0
 34 15  1  0  0  0  0
 16 35  1  6  0  0  0
 37 28  1  0  0  0  0
 37 29  2  0  0  0  0
 37 32  1  0  0  0  0
 37 36  1  0  0  0  0
 38 30  1  0  0  0  0
 38 31  2  0  0  0  0
 38 35  1  0  0  0  0
 38 36  1  0  0  0  0
  6 39  1  6  0  0  0
  8 40  1  6  0  0  0
 10 41  1  1  0  0  0
 12 42  1  1  0  0  0
 13 43  1  6  0  0  0
 14 44  1  1  0  0  0
 15 45  1  6  0  0  0
 16 46  1  1  0  0  0
M  END

  Mrv0541 05041412332D          

 46 48  0  0  1  0            999 V2000
    4.9024    9.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084   12.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757    3.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908    4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231    6.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893    9.8372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6215   12.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    6.6937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2962    3.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631   10.9413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4608   10.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8477   11.1962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0964    6.6937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8414    5.9090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8916   10.1343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1468    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   11.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318    4.6604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264    5.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   12.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811    3.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   10.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192   12.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    6.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4824    6.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243    8.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342    7.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284    9.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424    8.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    7.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047    9.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    5.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069    9.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639    8.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    8.0105    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    9.0724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739   10.0922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189    7.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483   11.7583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663    7.7819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604   11.9247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254    7.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    6.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785   10.6864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  1  1  1  0  0  0
  7  2  1  4  0  0  0
  8  5  1  1  0  0  0
  9  3  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 18  7  2  0  0  0  0
 10 18  1  6  0  0  0
 19  9  2  0  0  0  0
 19 17  1  0  0  0  0
 20  4  1  0  0  0  0
 15 20  1  1  0  0  0
 20 17  1  0  0  0  0
 21  7  1  0  0  0  0
 22  9  1  0  0  0  0
 23 11  2  0  0  0  0
 12 24  1  6  0  0  0
 13 25  1  1  0  0  0
 14 26  1  6  0  0  0
 27 17  2  0  0  0  0
 32  5  1  0  0  0  0
 33  6  1  0  0  0  0
 33 16  1  0  0  0  0
 34  8  1  0  0  0  0
 34 15  1  0  0  0  0
 16 35  1  6  0  0  0
 37 28  1  0  0  0  0
 37 29  2  0  0  0  0
 37 32  1  0  0  0  0
 37 36  1  0  0  0  0
 38 30  1  0  0  0  0
 38 31  2  0  0  0  0
 38 35  1  0  0  0  0
 38 36  1  0  0  0  0
  6 39  1  6  0  0  0
  8 40  1  6  0  0  0
 10 41  1  1  0  0  0
 12 42  1  1  0  0  0
 13 43  1  6  0  0  0
 14 44  1  1  0  0  0
 15 45  1  6  0  0  0
 16 46  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054685

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(COP(O)(=O)OP(O)(=O)O[C@@]2([H])O[C@]([H])(C)C(=O)[C@]([H])(O)[C@@]2([H])N=C(C)O)O[C@@]([H])(N2C=CC(O)=NC2=O)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8-,10-,12-,13-,14-,15-,16-/m1/s1

> <INCHI_KEY>
XBILTLYIKDPORV-HZUXRPHDSA-N

> <FORMULA>
C17H25N3O16P2

> <MOLECULAR_WEIGHT>
589.3384

> <EXACT_MASS>
589.071004791

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
49.21848429467173

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4R,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-4-hydroxy-6-methyl-5-oxooxan-3-yl]ethanimidic acid

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-2.4354522

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.177467300884941

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.734533103000381

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6645543264939358

> <JCHEM_POLAR_SURFACE_AREA>
284

> <JCHEM_REFRACTIVITY>
116.09009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-4-hydroxy-6-methyl-5-oxooxan-3-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   37  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   38  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   39  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    4    9                                                       
CONECT    4    3   20                                                       
CONECT    5    8   32                                                       
CONECT    6    1   11   33   39                                             
CONECT    7    2   18   21                                                  
CONECT    8    5   12   34   40                                             
CONECT    9    3   19   22                                                  
CONECT   10   13   16   18   41                                             
CONECT   11    6   13   23                                                  
CONECT   12    8   14   24   42                                             
CONECT   13   10   11   25   43                                             
CONECT   14   12   15   26   44                                             
CONECT   15   14   20   34   45                                             
CONECT   16   10   33   35   46                                             
CONECT   17   19   20   27                                                  
CONECT   18    7   10                                                       
CONECT   19    9   17                                                       
CONECT   20    4   15   17                                                  
CONECT   21    7                                                            
CONECT   22    9                                                            
CONECT   23   11                                                            
CONECT   24   12                                                            
CONECT   25   13                                                            
CONECT   26   14                                                            
CONECT   27   17                                                            
CONECT   28   37                                                            
CONECT   29   37                                                            
CONECT   30   38                                                            
CONECT   31   38                                                            
CONECT   32    5   37                                                       
CONECT   33    6   16                                                       
CONECT   34    8   15                                                       
CONECT   35   16   38                                                       
CONECT   36   37   38                                                       
CONECT   37   28   29   32   36                                             
CONECT   38   30   31   35   36                                             
CONECT   39    6                                                            
CONECT   40    8                                                            
CONECT   41   10                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

Synonyms

Value	Source
UDP-2-Acetamido-2,6-dideoxy-alpha-D-xylo-4-hexulose	ChEBI
UDP-2-Acetamido-2,6-dideoxy-alpha-D-xylo-hexos-4-ulose	Kegg
UDP-2-Acetamido-2,6-dideoxy-a-D-xylo-4-hexulose	Generator
UDP-2-Acetamido-2,6-dideoxy-α-D-xylo-4-hexulose	Generator
UDP-2-Acetamido-2,6-dideoxy-a-D-xylo-hexos-4-ulose	Generator
UDP-2-Acetamido-2,6-dideoxy-α-D-xylo-hexos-4-ulose	Generator
UDP-2-Acetamido-2,6-dideoxy-a-D-xylo-hex-4-ulose	Generator
UDP-2-Acetamido-2,6-dideoxy-α-D-xylo-hex-4-ulose	Generator

Molecular Formula

C₁₇H₂₅N₃O₁₆P₂

Average Mass

589.3384

Monoisotopic Mass

589.071004791

IUPAC Name

N-[(2R,3R,4R,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-4-hydroxy-6-methyl-5-oxooxan-3-yl]ethanimidic acid

Traditional Name

N-[(2R,3R,4R,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-4-hydroxy-6-methyl-5-oxooxan-3-yl]ethanimidic acid

CAS Registry Number

Not Available

SMILES

[H][C@]1(COP(O)(=O)OP(O)(=O)O[C@@]2([H])O[C@]([H])(C)C(=O)[C@]([H])(O)[C@@]2([H])N=C(C)O)O[C@@]([H])(N2C=CC(O)=NC2=O)[C@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8-,10-,12-,13-,14-,15-,16-/m1/s1

InChI Key

XBILTLYIKDPORV-HZUXRPHDSA-N

Chemical Taxonomy

Functional Ontology

Physical Properties

Spectra

Biological Properties

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

Showing metabocard for UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose (MMDBc0054685)

MOL for #<Metabolite:0x0000562303f3dc08>

3D MOL for #<Metabolite:0x0000562303f3dc08>

3D SDF for #<Metabolite:0x0000562303f3dc08>

3D-SDF for #<Metabolite:0x0000562303f3dc08>

PDB for #<Metabolite:0x0000562303f3dc08>

3D PDB for #<Metabolite:0x0000562303f3dc08>

SMILES for #<Metabolite:0x0000562303f3dc08>

INCHI for #<Metabolite:0x0000562303f3dc08>

Structure for #<Metabolite:0x0000562303f3dc08>

3D Structure for #<Metabolite:0x0000562303f3dc08>