MiMeDB: Showing metabocard for CMP-pseudaminate (MMDBc0055811)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:07:22 UTC

Update Date

2022-08-12 20:09:28 UTC

Metabolite ID

MMDBc0055811

Metabolite Identification

Common Name

CMP-pseudaminate

Description

CMP-pseudaminate 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. Based on a literature review very few articles have been published on CMP-pseudaminate.

Structure

MOL SDF PDB SMILES InChI

  Mrv1652306172222072D          

 52 54  0  0  1  0            999 V2000
    2.7558    6.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    8.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418   10.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309    2.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158    2.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2792    8.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297    5.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685    7.4911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5939    8.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1173   10.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8919    8.8327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1451    5.0259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3896    2.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057    8.1907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0674    8.8615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4777    5.5108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8102    5.0259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6302    8.1619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0652    4.2413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6070    7.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402    3.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    7.4047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8745    1.5715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    8.9191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    9.5900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252    2.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802    3.5739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440    7.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066    9.6763    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7300   11.0180    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3291    9.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    6.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256    5.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7218    6.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571    7.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758    4.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    7.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1408    5.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013    6.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902    4.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175    7.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705    6.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859    6.3428    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930    7.4623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5046    9.5612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742    5.8408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812    8.2195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547    8.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    5.8854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    4.4426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429    8.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397    3.5062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  4  0  0  0
 10  3  1  4  0  0  0
 11  6  1  0  0  0  0
 12  7  1  1  0  0  0
 13  4  1  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  1  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 22  6  1  0  0  0  0
 22 20  1  1  0  0  0
 23 13  2  0  0  0  0
 24  9  2  0  0  0  0
 14 24  1  6  0  0  0
 25 10  2  0  0  0  0
 15 25  1  6  0  0  0
 26 13  1  0  0  0  0
 26 21  2  0  0  0  0
 27  5  1  0  0  0  0
 19 27  1  1  0  0  0
 27 21  1  0  0  0  0
  8 28  1  1  0  0  0
 29  9  1  0  0  0  0
 30 10  1  0  0  0  0
 11 31  1  1  0  0  0
 16 32  1  6  0  0  0
 17 33  1  6  0  0  0
 34 20  2  0  0  0  0
 35 20  1  0  0  0  0
 36 21  1  0  0  0  0
 39  7  1  0  0  0  0
 40 12  1  0  0  0  0
 40 19  1  0  0  0  0
 41 18  1  0  0  0  0
 41 22  1  0  0  0  0
 22 42  1  6  0  0  0
 43 37  1  0  0  0  0
 43 38  2  0  0  0  0
 43 39  1  0  0  0  0
 43 42  1  0  0  0  0
  8 44  1  1  0  0  0
 11 45  1  6  0  0  0
 12 46  1  6  0  0  0
 14 47  1  1  0  0  0
 15 48  1  6  0  0  0
 16 49  1  1  0  0  0
 17 50  1  1  0  0  0
 18 51  1  6  0  0  0
 19 52  1  6  0  0  0
M  CHG  2  29  -1  30  -1
M  END

  Mrv1652306172222072D          

 52 54  0  0  1  0            999 V2000
    2.7558    6.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    8.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418   10.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309    2.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158    2.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2792    8.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297    5.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685    7.4911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5939    8.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1173   10.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8919    8.8327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1451    5.0259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3896    2.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057    8.1907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0674    8.8615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4777    5.5108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8102    5.0259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6302    8.1619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0652    4.2413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6070    7.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402    3.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    7.4047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8745    1.5715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    8.9191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    9.5900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252    2.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802    3.5739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440    7.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066    9.6763    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7300   11.0180    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3291    9.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    6.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256    5.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7218    6.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571    7.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758    4.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    7.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1408    5.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013    6.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902    4.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175    7.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705    6.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859    6.3428    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930    7.4623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5046    9.5612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742    5.8408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812    8.2195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547    8.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    5.8854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    4.4426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429    8.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397    3.5062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  4  0  0  0
 10  3  1  4  0  0  0
 11  6  1  0  0  0  0
 12  7  1  1  0  0  0
 13  4  1  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  1  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 22  6  1  0  0  0  0
 22 20  1  1  0  0  0
 23 13  2  0  0  0  0
 24  9  2  0  0  0  0
 14 24  1  6  0  0  0
 25 10  2  0  0  0  0
 15 25  1  6  0  0  0
 26 13  1  0  0  0  0
 26 21  2  0  0  0  0
 27  5  1  0  0  0  0
 19 27  1  1  0  0  0
 27 21  1  0  0  0  0
  8 28  1  1  0  0  0
 29  9  1  0  0  0  0
 30 10  1  0  0  0  0
 11 31  1  1  0  0  0
 16 32  1  6  0  0  0
 17 33  1  6  0  0  0
 34 20  2  0  0  0  0
 35 20  1  0  0  0  0
 36 21  1  0  0  0  0
 39  7  1  0  0  0  0
 40 12  1  0  0  0  0
 40 19  1  0  0  0  0
 41 18  1  0  0  0  0
 41 22  1  0  0  0  0
 22 42  1  6  0  0  0
 43 37  1  0  0  0  0
 43 38  2  0  0  0  0
 43 39  1  0  0  0  0
 43 42  1  0  0  0  0
  8 44  1  1  0  0  0
 11 45  1  6  0  0  0
 12 46  1  6  0  0  0
 14 47  1  1  0  0  0
 15 48  1  6  0  0  0
 16 49  1  1  0  0  0
 17 50  1  1  0  0  0
 18 51  1  6  0  0  0
 19 52  1  6  0  0  0
M  CHG  2  29  -1  30  -1
M  END
> <DATABASE_ID>
MMDBc0055811

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(O)[C@]([H])(N=C(C)[O-])[C@]1([H])O[C@](C[C@]([H])(O)[C@]1([H])N=C(C)[O-])(OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2O)[C@]([H])(O)[C@]1([H])O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/p-2/t8-,11-,12+,14-,15-,16+,17+,18-,19+,22+/m0/s1

> <INCHI_KEY>
XTZJKGIMUFZFBV-STPXTTIVSA-L

> <FORMULA>
C22H32N5O15P

> <MOLECULAR_WEIGHT>
637.493

> <EXACT_MASS>
637.164349508

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
57.21670295312098

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1S,2S)-1-[(2S,3S,4S,6R)-6-carboxy-6-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-4-hydroxy-3-[(1-oxidoethylidene)amino]oxan-2-yl]-2-hydroxypropyl]ethanecarboximidate

> <JCHEM_LOGP>
-3.9859519855263112

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.232888280563426

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2294243408520766

> <JCHEM_PKA_STRONGEST_BASIC>
2.714364123395351

> <JCHEM_POLAR_SURFACE_AREA>
322.96000000000004

> <JCHEM_REFRACTIVITY>
168.5342000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S,2S)-1-[(2S,3S,4S,6R)-6-carboxy-6-({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-4-hydroxy-3-[(1-oxidoethylidene)amino]oxan-2-yl]-2-hydroxypropyl]ethanecarboximidate

> <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       5.144  12.624   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.159  15.397   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.225  19.154   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.804   4.018   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.709   5.264   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.855  15.128   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.469   9.858   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.421  13.983   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.975  16.703   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.686  19.207   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.132  16.488   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.004   9.382   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.727   4.179   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.237  15.289   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.592  16.542   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.758  10.287   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.512   9.382   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.776  15.236   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.988   7.917   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.466  13.245   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.448   6.832   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.038  13.822   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -1.632   2.934   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       4.514  16.649   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       6.869  17.901   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      -1.354   5.586   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       1.083   6.671   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       2.882  14.037   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.252  18.063   0.000  0.00  0.00           O-1
HETATM   30  O   UNK     0       6.963  20.567   0.000  0.00  0.00           O-1
HETATM   31  O   UNK     0       9.948  17.794   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.758  11.827   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.048   9.858   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.681  11.720   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      11.680  14.193   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.075   8.239   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.778  13.304   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.730  10.375   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.789  11.364   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.528   7.917   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.499  13.876   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.718  12.316   0.000  0.00  0.00           O+0
HETATM   43  P   UNK     0       7.254  11.840   0.000  0.00  0.00           P+0
HETATM   44  H   UNK     0       5.960  13.930   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.409  17.848   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.245  10.903   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.698  15.343   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.315  15.182   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.386  10.986   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.423   8.293   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.053  16.595   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.687   6.545   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    5   13                                                       
CONECT    5    4   27                                                       
CONECT    6   11   22                                                       
CONECT    7   12   39                                                       
CONECT    8    1   14   28   44                                             
CONECT    9    2   24   29                                                  
CONECT   10    3   25   30                                                  
CONECT   11    6   15   31   45                                             
CONECT   12    7   16   40   46                                             
CONECT   13    4   23   26                                                  
CONECT   14    8   18   24   47                                             
CONECT   15   11   18   25   48                                             
CONECT   16   12   17   32   49                                             
CONECT   17   16   19   33   50                                             
CONECT   18   14   15   41   51                                             
CONECT   19   17   27   40   52                                             
CONECT   20   22   34   35                                                  
CONECT   21   26   27   36                                                  
CONECT   22    6   20   41   42                                             
CONECT   23   13                                                            
CONECT   24    9   14                                                       
CONECT   25   10   15                                                       
CONECT   26   13   21                                                       
CONECT   27    5   19   21                                                  
CONECT   28    8                                                            
CONECT   29    9                                                            
CONECT   30   10                                                            
CONECT   31   11                                                            
CONECT   32   16                                                            
CONECT   33   17                                                            
CONECT   34   20                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   43                                                            
CONECT   38   43                                                            
CONECT   39    7   43                                                       
CONECT   40   12   19                                                       
CONECT   41   18   22                                                       
CONECT   42   22   43                                                       
CONECT   43   37   38   39   42                                             
CONECT   44    8                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

Synonyms

Value	Source
CMP-5,7-Diacetamido-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulopyranosonate	ChEBI
CMP-5,7-Diacetamido-3,5,7,9-tetradeoxy-L-glycero-a-L-manno-non-2-ulopyranosonate	Generator
CMP-5,7-Diacetamido-3,5,7,9-tetradeoxy-L-glycero-a-L-manno-non-2-ulopyranosonic acid	Generator
CMP-5,7-Diacetamido-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulopyranosonic acid	Generator
CMP-5,7-Diacetamido-3,5,7,9-tetradeoxy-L-glycero-α-L-manno-non-2-ulopyranosonate	Generator
CMP-5,7-Diacetamido-3,5,7,9-tetradeoxy-L-glycero-α-L-manno-non-2-ulopyranosonic acid	Generator
CMP-Pseudaminic acid	Generator

Molecular Formula

C₂₂H₃₂N₅O₁₅P

Average Mass

637.493

Monoisotopic Mass

637.164349508

IUPAC Name

N-[(1S,2S)-1-[(2S,3S,4S,6R)-6-carboxy-6-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-4-hydroxy-3-[(1-oxidoethylidene)amino]oxan-2-yl]-2-hydroxypropyl]ethanecarboximidate

Traditional Name

N-[(1S,2S)-1-[(2S,3S,4S,6R)-6-carboxy-6-({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-4-hydroxy-3-[(1-oxidoethylidene)amino]oxan-2-yl]-2-hydroxypropyl]ethanecarboximidate

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(O)[C@]([H])(N=C(C)[O-])[C@]1([H])O[C@](C[C@]([H])(O)[C@]1([H])N=C(C)[O-])(OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2O)[C@]([H])(O)[C@]1([H])O)C(O)=O

InChI Identifier

InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/p-2/t8-,11-,12+,14-,15-,16+,17+,18-,19+,22+/m0/s1

InChI Key

XTZJKGIMUFZFBV-STPXTTIVSA-L

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 CMP-pseudaminate (MMDBc0055811)

MOL for #<Metabolite:0x00007fd5f88fb8a0>

3D MOL for #<Metabolite:0x00007fd5f88fb8a0>

3D SDF for #<Metabolite:0x00007fd5f88fb8a0>

3D-SDF for #<Metabolite:0x00007fd5f88fb8a0>

PDB for #<Metabolite:0x00007fd5f88fb8a0>

3D PDB for #<Metabolite:0x00007fd5f88fb8a0>

SMILES for #<Metabolite:0x00007fd5f88fb8a0>

INCHI for #<Metabolite:0x00007fd5f88fb8a0>

Structure for #<Metabolite:0x00007fd5f88fb8a0>

3D Structure for #<Metabolite:0x00007fd5f88fb8a0>