Showing metabocard for 6-phospho-N-acetyl-beta-D-muramate-(1->4)-N-acetyl-D-glucosamine (MMDBc0055611)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:00:18 UTC
Update Date2022-08-12 20:09:26 UTC
Metabolite IDMMDBc0055611
Metabolite Identification
Common Name6-phospho-N-acetyl-beta-D-muramate-(1->4)-N-acetyl-D-glucosamine
DescriptionCHEBI:167477 belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. Based on a literature review very few articles have been published on CHEBI:167477.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecfc1b6e58>


  Mrv1652306172222002D          

 49 50  0  0  1  0            999 V2000
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  7  2  1  4  0  0  0
  8  3  1  4  0  0  0
  9  4  1  6  0  0  0
 10  5  1  1  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  6  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20  7  2  0  0  0  0
 11 20  1  1  0  0  0
 21  8  2  0  0  0  0
 12 21  1  6  0  0  0
 22  4  1  0  0  0  0
 23  7  1  0  0  0  0
 24  8  1  0  0  0  0
 13 25  1  6  0  0  0
 14 26  1  6  0  0  0
 27 17  2  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 33  5  1  0  0  0  0
 34  6  1  0  0  0  0
 16 34  1  6  0  0  0
 35  9  1  0  0  0  0
 35 18  1  0  0  0  0
 36 10  1  0  0  0  0
 36 19  1  0  0  0  0
 15 37  1  6  0  0  0
 19 37  1  1  0  0  0
 38 30  1  0  0  0  0
 38 31  1  0  0  0  0
 38 32  2  0  0  0  0
 38 33  1  0  0  0  0
  6 39  1  6  0  0  0
  9 40  1  1  0  0  0
 10 41  1  6  0  0  0
 11 42  1  6  0  0  0
 12 43  1  1  0  0  0
 13 44  1  1  0  0  0
 14 45  1  1  0  0  0
 15 46  1  6  0  0  0
 16 47  1  6  0  0  0
 48 18  1  0  0  0  0
 19 49  1  6  0  0  0
M  CHG  3  23  -1  24  -1  28  -1
M  END
Download

3D MOL for #<Metabolite:0x00007fecfc1b6e58>

Download
3D SDF for #<Metabolite:0x00007fecfc1b6e58>

  Mrv1652306172222002D          

 49 50  0  0  1  0            999 V2000
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  7  2  1  4  0  0  0
  8  3  1  4  0  0  0
  9  4  1  6  0  0  0
 10  5  1  1  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  6  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20  7  2  0  0  0  0
 11 20  1  1  0  0  0
 21  8  2  0  0  0  0
 12 21  1  6  0  0  0
 22  4  1  0  0  0  0
 23  7  1  0  0  0  0
 24  8  1  0  0  0  0
 13 25  1  6  0  0  0
 14 26  1  6  0  0  0
 27 17  2  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 33  5  1  0  0  0  0
 34  6  1  0  0  0  0
 16 34  1  6  0  0  0
 35  9  1  0  0  0  0
 35 18  1  0  0  0  0
 36 10  1  0  0  0  0
 36 19  1  0  0  0  0
 15 37  1  6  0  0  0
 19 37  1  1  0  0  0
 38 30  1  0  0  0  0
 38 31  1  0  0  0  0
 38 32  2  0  0  0  0
 38 33  1  0  0  0  0
  6 39  1  6  0  0  0
  9 40  1  1  0  0  0
 10 41  1  6  0  0  0
 11 42  1  6  0  0  0
 12 43  1  1  0  0  0
 13 44  1  1  0  0  0
 14 45  1  1  0  0  0
 15 46  1  6  0  0  0
 16 47  1  6  0  0  0
 48 18  1  0  0  0  0
 19 49  1  6  0  0  0
M  CHG  3  23  -1  24  -1  28  -1
M  END
> <DATABASE_ID>
MMDBc0055611

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(O[C@@]1([H])[C@]([H])(O)[C@@]([H])(COP(O)(O)=O)O[C@@]([H])(O[C@]2([H])[C@@]([H])(CO)OC([H])(O)[C@]([H])(N=C(C)[O-])[C@@]2([H])O)[C@]1([H])N=C(C)[O-])C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H33N2O16P/c1-6(17(27)28)34-16-12(21-8(3)24)19(36-10(13(16)25)5-33-38(30,31)32)37-15-9(4-22)35-18(29)11(14(15)26)20-7(2)23/h6,9-16,18-19,22,25-26,29H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,27,28)(H2,30,31,32)/p-3/t6-,9-,10-,11-,12-,13-,14-,15-,16-,18?,19+/m1/s1

> <INCHI_KEY>
XQLZNTOJYKUHKQ-NNRGKNABSA-K

> <FORMULA>
C19H30N2O16P

> <MOLECULAR_WEIGHT>
573.422

> <EXACT_MASS>
573.134940632

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
50.12923989713927

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(1-oxidoethylidene)amino]oxan-3-yl]oxy}-5-hydroxy-3-[(1-oxidoethylidene)amino]-6-[(phosphonooxy)methyl]oxan-4-yl]oxy}propanoate

> <JCHEM_LOGP>
-3.0739289739999993

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.363704591335616

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2191734050492165

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6339610997040097

> <JCHEM_POLAR_SURFACE_AREA>
295.57000000000005

> <JCHEM_REFRACTIVITY>
149.72300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(1-oxidoethylidene)amino]oxan-3-yl]oxy}-5-hydroxy-3-[(1-oxidoethylidene)amino]-6-[(phosphonooxy)methyl]oxan-4-yl]oxy}propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecfc1b6e58>
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PDB for #<Metabolite:0x00007fecfc1b6e58>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -1.334  11.550   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O-1
HETATM   24  O   UNK     0      -2.667  13.860   0.000  0.00  0.00           O-1
HETATM   25  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001  16.170   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O-1
HETATM   29  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.002   7.700   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.898   7.136   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.438   9.804   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   38  P   UNK     0       6.668   8.470   0.000  0.00  0.00           P+0
HETATM   39  H   UNK     0       4.001  14.630   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.667   7.700   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.001  10.010   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.334   5.390   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.000  12.320   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.667  12.320   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.000   7.700   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.334   5.390   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.334  10.010   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.334  10.010   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    9   22                                                       
CONECT    5   10   33                                                       
CONECT    6    1   17   34   39                                             
CONECT    7    2   20   23                                                  
CONECT    8    3   21   24                                                  
CONECT    9    4   15   35   40                                             
CONECT   10    5   13   36   41                                             
CONECT   11   14   18   20   42                                             
CONECT   12   16   19   21   43                                             
CONECT   13   10   16   25   44                                             
CONECT   14   11   15   26   45                                             
CONECT   15    9   14   37   46                                             
CONECT   16   12   13   34   47                                             
CONECT   17    6   27   28                                                  
CONECT   18   11   29   35   48                                             
CONECT   19   12   36   37   49                                             
CONECT   20    7   11                                                       
CONECT   21    8   12                                                       
CONECT   22    4                                                            
CONECT   23    7                                                            
CONECT   24    8                                                            
CONECT   25   13                                                            
CONECT   26   14                                                            
CONECT   27   17                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   38                                                            
CONECT   31   38                                                            
CONECT   32   38                                                            
CONECT   33    5   38                                                       
CONECT   34    6   16                                                       
CONECT   35    9   18                                                       
CONECT   36   10   19                                                       
CONECT   37   15   19                                                       
CONECT   38   30   31   32   33                                             
CONECT   39    6                                                            
CONECT   40    9                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  100    0
END

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3D PDB for #<Metabolite:0x00007fecfc1b6e58>
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SMILES for #<Metabolite:0x00007fecfc1b6e58>
[H][C@](C)(O[C@@]1([H])[C@]([H])(O)[C@@]([H])(COP(O)(O)=O)O[C@@]([H])(O[C@]2([H])[C@@]([H])(CO)OC([H])(O)[C@]([H])(N=C(C)[O-])[C@@]2([H])O)[C@]1([H])N=C(C)[O-])C([O-])=O
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INCHI for #<Metabolite:0x00007fecfc1b6e58>
InChI=1S/C19H33N2O16P/c1-6(17(27)28)34-16-12(21-8(3)24)19(36-10(13(16)25)5-33-38(30,31)32)37-15-9(4-22)35-18(29)11(14(15)26)20-7(2)23/h6,9-16,18-19,22,25-26,29H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,27,28)(H2,30,31,32)/p-3/t6-,9-,10-,11-,12-,13-,14-,15-,16-,18?,19+/m1/s1
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SynonymsNot Available
Molecular FormulaC19H30N2O16P
Average Mass573.422
Monoisotopic Mass573.134940632
IUPAC Name(2R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(1-oxidoethylidene)amino]oxan-3-yl]oxy}-5-hydroxy-3-[(1-oxidoethylidene)amino]-6-[(phosphonooxy)methyl]oxan-4-yl]oxy}propanoate
Traditional Name(2R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(1-oxidoethylidene)amino]oxan-3-yl]oxy}-5-hydroxy-3-[(1-oxidoethylidene)amino]-6-[(phosphonooxy)methyl]oxan-4-yl]oxy}propanoate
CAS Registry NumberNot Available
SMILES
[H][C@](C)(O[C@@]1([H])[C@]([H])(O)[C@@]([H])(COP(O)(O)=O)O[C@@]([H])(O[C@]2([H])[C@@]([H])(CO)OC([H])(O)[C@]([H])(N=C(C)[O-])[C@@]2([H])O)[C@]1([H])N=C(C)[O-])C([O-])=O
InChI Identifier
InChI=1S/C19H33N2O16P/c1-6(17(27)28)34-16-12(21-8(3)24)19(36-10(13(16)25)5-33-38(30,31)32)37-15-9(4-22)35-18(29)11(14(15)26)20-7(2)23/h6,9-16,18-19,22,25-26,29H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,27,28)(H2,30,31,32)/p-3/t6-,9-,10-,11-,12-,13-,14-,15-,16-,18?,19+/m1/s1
InChI KeyXQLZNTOJYKUHKQ-NNRGKNABSA-K