Showing metabocard for N(beta)-acetylstreptothricin F (MMDBc0056207)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:19:32 UTC
Update Date2022-08-12 20:09:37 UTC
Metabolite IDMMDBc0056207
Metabolite Identification
Common NameN(beta)-acetylstreptothricin F
Description(4S)-5-{[(2R,3R,4S,5R,6R)-2-{[(3aS,7R,7aS)-4,7-dihydroxy-3H,3aH,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl]amino}-4-hydroxy-5-[hydroxy(iminiumyl)methoxy]-6-(hydroxymethyl)oxan-3-yl]-C-hydroxycarbonimidoyl}-4-[(1-hydroxyethylidene)amino]pentan-1-aminium belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). Based on a literature review very few articles have been published on (4S)-5-{[(2R,3R,4S,5R,6R)-2-{[(3aS,7R,7aS)-4,7-dihydroxy-3H,3aH,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl]amino}-4-hydroxy-5-[hydroxy(iminiumyl)methoxy]-6-(hydroxymethyl)oxan-3-yl]-C-hydroxycarbonimidoyl}-4-[(1-hydroxyethylidene)amino]pentan-1-aminium.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb07d95078>


  Mrv1652306172222192D          

 47 49  0  0  1  0            999 V2000
    7.8399    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5544    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8399    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2689    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4110    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    7.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8399    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1255    1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8715    6.8235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5531    3.6020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6965    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    6.1090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1090    6.1090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9820    2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2676    2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5531    2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5215    6.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    3.6020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8386    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6965    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9833    1.5395    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1242    1.1270    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.1090    7.5380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1255    2.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6965    2.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291    5.3244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3640    5.3244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6965    4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386    4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5544    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    6.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3465    6.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5531    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1255    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    6.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386    3.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6965    6.8235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9295    6.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5531    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676    3.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6965    3.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  8  1  1  4  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  1  0  0  0
 12  5  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 22  4  1  0  0  0  0
 23 20  2  0  0  0  0
 24  6  1  0  0  0  0
 24 18  2  0  0  0  0
 25  8  2  0  0  0  0
  9 25  1  6  0  0  0
 26 12  2  0  0  0  0
 15 26  1  6  0  0  0
 27 13  1  0  0  0  0
 27 21  2  0  0  0  0
 28 14  1  0  0  0  0
 28 21  1  0  0  0  0
 19 29  1  1  0  0  0
 29 21  1  0  0  0  0
 30  7  1  0  0  0  0
 31  8  1  0  0  0  0
 10 32  1  6  0  0  0
 12 33  1  4  0  0  0
 16 34  1  6  0  0  0
 35 18  1  0  0  0  0
 36 20  1  0  0  0  0
 37 11  1  0  0  0  0
 37 19  1  0  0  0  0
 17 38  1  6  0  0  0
 38 20  1  0  0  0  0
  9 39  1  6  0  0  0
 10 40  1  1  0  0  0
 11 41  1  6  0  0  0
 13 42  1  1  0  0  0
 14 43  1  6  0  0  0
 15 44  1  1  0  0  0
 16 45  1  1  0  0  0
 17 46  1  6  0  0  0
 19 47  1  6  0  0  0
M  CHG  2  22   1  23   1
M  END
Download

3D MOL for #<Metabolite:0x00007fdb07d95078>

Download
3D SDF for #<Metabolite:0x00007fdb07d95078>

  Mrv1652306172222192D          

 47 49  0  0  1  0            999 V2000
    7.8399    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5544    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8399    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2689    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4110    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    7.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8399    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1255    1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8715    6.8235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5531    3.6020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6965    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    6.1090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1090    6.1090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9820    2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2676    2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5531    2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5215    6.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    3.6020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8386    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6965    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9833    1.5395    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1242    1.1270    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.1090    7.5380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1255    2.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6965    2.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291    5.3244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3640    5.3244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6965    4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386    4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5544    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    6.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3465    6.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5531    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1255    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    6.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386    3.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6965    6.8235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9295    6.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5531    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676    3.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6965    3.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  8  1  1  4  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  1  0  0  0
 12  5  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 22  4  1  0  0  0  0
 23 20  2  0  0  0  0
 24  6  1  0  0  0  0
 24 18  2  0  0  0  0
 25  8  2  0  0  0  0
  9 25  1  6  0  0  0
 26 12  2  0  0  0  0
 15 26  1  6  0  0  0
 27 13  1  0  0  0  0
 27 21  2  0  0  0  0
 28 14  1  0  0  0  0
 28 21  1  0  0  0  0
 19 29  1  1  0  0  0
 29 21  1  0  0  0  0
 30  7  1  0  0  0  0
 31  8  1  0  0  0  0
 10 32  1  6  0  0  0
 12 33  1  4  0  0  0
 16 34  1  6  0  0  0
 35 18  1  0  0  0  0
 36 20  1  0  0  0  0
 37 11  1  0  0  0  0
 37 19  1  0  0  0  0
 17 38  1  6  0  0  0
 38 20  1  0  0  0  0
  9 39  1  6  0  0  0
 10 40  1  1  0  0  0
 11 41  1  6  0  0  0
 13 42  1  1  0  0  0
 14 43  1  6  0  0  0
 15 44  1  1  0  0  0
 16 45  1  1  0  0  0
 17 46  1  6  0  0  0
 19 47  1  6  0  0  0
M  CHG  2  22   1  23   1
M  END
> <DATABASE_ID>
MMDBc0056207

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](CCC[NH3+])(CC(O)=N[C@@]1([H])[C@]([H])(NC2=N[C@@]3([H])[C@]([H])(N2)C(O)=NC[C@@]3([H])O)O[C@]([H])(CO)[C@]([H])(OC(O)=[NH2+])[C@@]1([H])O)N=C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C21H36N8O9/c1-8(31)25-9(3-2-4-22)5-12(33)26-15-16(34)17(38-20(23)36)11(7-30)37-19(15)29-21-27-13-10(32)6-24-18(35)14(13)28-21/h9-11,13-17,19,30,32,34H,2-7,22H2,1H3,(H2,23,36)(H,24,35)(H,25,31)(H,26,33)(H2,27,28,29)/p+2/t9-,10+,11+,13+,14-,15+,16-,17-,19+/m0/s1

> <INCHI_KEY>
KNRGVMKMLCZEDK-NNXJIFFLSA-P

> <FORMULA>
C21H38N8O9

> <MOLECULAR_WEIGHT>
546.581

> <EXACT_MASS>
546.275077676

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
54.90650231103686

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-5-{[(2R,3R,4S,5R,6R)-2-{[(3aS,7R,7aS)-4,7-dihydroxy-3H,3aH,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl]amino}-4-hydroxy-5-[hydroxy(iminiumyl)methoxy]-6-(hydroxymethyl)oxan-3-yl]-C-hydroxycarbonimidoyl}-4-[(1-hydroxyethylidene)amino]pentan-1-aminium

> <JCHEM_LOGP>
-9.639049724007757

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
3.1065886914660936

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.468516948606685

> <JCHEM_PKA_STRONGEST_BASIC>
11.174350426573184

> <JCHEM_POLAR_SURFACE_AREA>
286.8

> <JCHEM_REFRACTIVITY>
150.22120000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-5-{[(2R,3R,4S,5R,6R)-2-{[(3aS,7R,7aS)-4,7-dihydroxy-3H,3aH,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl]amino}-4-hydroxy-5-[hydroxy(iminio)methoxy]-6-(hydroxymethyl)oxan-3-yl]-C-hydroxycarbonimidoyl}-4-[(1-hydroxyethylidene)amino]pentan-1-aminium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb07d95078>
Download
PDB for #<Metabolite:0x00007fdb07d95078>
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      14.635   6.724   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.968   2.874   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.635   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.302   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.967   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.863  14.071   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.299   7.494   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.635   5.184   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.301   2.874   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.093  12.737   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.632   6.724   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.633   2.874   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.863  11.403   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.403  11.403   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.300   5.184   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.966   4.414   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.632   5.184   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.173  12.737   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.300   6.724   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.299   2.874   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.633   9.034   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      18.636   2.874   0.000  0.00  0.00           N+1
HETATM   23  N   UNK     0       3.965   2.104   0.000  0.00  0.00           N+1
HETATM   24  N   UNK     0      11.403  14.071   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      13.301   4.414   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      10.633   4.414   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       9.388   9.939   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      11.879   9.939   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      10.633   7.494   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0       5.299   9.034   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      15.968   4.414   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.553  12.737   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.300   2.104   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       7.966   2.874   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.713  12.737   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.632   2.104   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.966   7.494   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.299   4.414   0.000  0.00  0.00           O+0
HETATM   39  H   UNK     0      13.301   1.334   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.323  11.403   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.299   5.954   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      10.633  12.737   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      12.935  11.243   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       9.300   3.644   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.632   3.644   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.966   5.954   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      10.633   5.954   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2    3    4                                                       
CONECT    3    2    9                                                       
CONECT    4    2   22                                                       
CONECT    5    9   12                                                       
CONECT    6   10   24                                                       
CONECT    7   11   30                                                       
CONECT    8    1   25   31                                                  
CONECT    9    3    5   25   39                                             
CONECT   10    6   13   32   40                                             
CONECT   11    7   17   37   41                                             
CONECT   12    5   26   33                                                  
CONECT   13   10   14   27   42                                             
CONECT   14   13   18   28   43                                             
CONECT   15   16   19   26   44                                             
CONECT   16   15   17   34   45                                             
CONECT   17   11   16   38   46                                             
CONECT   18   14   24   35                                                  
CONECT   19   15   29   37   47                                             
CONECT   20   23   36   38                                                  
CONECT   21   27   28   29                                                  
CONECT   22    4                                                            
CONECT   23   20                                                            
CONECT   24    6   18                                                       
CONECT   25    8    9                                                       
CONECT   26   12   15                                                       
CONECT   27   13   21                                                       
CONECT   28   14   21                                                       
CONECT   29   19   21                                                       
CONECT   30    7                                                            
CONECT   31    8                                                            
CONECT   32   10                                                            
CONECT   33   12                                                            
CONECT   34   16                                                            
CONECT   35   18                                                            
CONECT   36   20                                                            
CONECT   37   11   19                                                       
CONECT   38   17   20                                                       
CONECT   39    9                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
CONECT   47   19                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

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3D PDB for #<Metabolite:0x00007fdb07d95078>
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SMILES for #<Metabolite:0x00007fdb07d95078>
[H][C@](CCC[NH3+])(CC(O)=N[C@@]1([H])[C@]([H])(NC2=N[C@@]3([H])[C@]([H])(N2)C(O)=NC[C@@]3([H])O)O[C@]([H])(CO)[C@]([H])(OC(O)=[NH2+])[C@@]1([H])O)N=C(C)O
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INCHI for #<Metabolite:0x00007fdb07d95078>
InChI=1S/C21H36N8O9/c1-8(31)25-9(3-2-4-22)5-12(33)26-15-16(34)17(38-20(23)36)11(7-30)37-19(15)29-21-27-13-10(32)6-24-18(35)14(13)28-21/h9-11,13-17,19,30,32,34H,2-7,22H2,1H3,(H2,23,36)(H,24,35)(H,25,31)(H,26,33)(H2,27,28,29)/p+2/t9-,10+,11+,13+,14-,15+,16-,17-,19+/m0/s1
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SynonymsNot Available
Molecular FormulaC21H38N8O9
Average Mass546.581
Monoisotopic Mass546.275077676
IUPAC Name(4S)-5-{[(2R,3R,4S,5R,6R)-2-{[(3aS,7R,7aS)-4,7-dihydroxy-3H,3aH,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl]amino}-4-hydroxy-5-[hydroxy(iminiumyl)methoxy]-6-(hydroxymethyl)oxan-3-yl]-C-hydroxycarbonimidoyl}-4-[(1-hydroxyethylidene)amino]pentan-1-aminium
Traditional Name(4S)-5-{[(2R,3R,4S,5R,6R)-2-{[(3aS,7R,7aS)-4,7-dihydroxy-3H,3aH,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl]amino}-4-hydroxy-5-[hydroxy(iminio)methoxy]-6-(hydroxymethyl)oxan-3-yl]-C-hydroxycarbonimidoyl}-4-[(1-hydroxyethylidene)amino]pentan-1-aminium
CAS Registry NumberNot Available
SMILES
[H][C@](CCC[NH3+])(CC(O)=N[C@@]1([H])[C@]([H])(NC2=N[C@@]3([H])[C@]([H])(N2)C(O)=NC[C@@]3([H])O)O[C@]([H])(CO)[C@]([H])(OC(O)=[NH2+])[C@@]1([H])O)N=C(C)O
InChI Identifier
InChI=1S/C21H36N8O9/c1-8(31)25-9(3-2-4-22)5-12(33)26-15-16(34)17(38-20(23)36)11(7-30)37-19(15)29-21-27-13-10(32)6-24-18(35)14(13)28-21/h9-11,13-17,19,30,32,34H,2-7,22H2,1H3,(H2,23,36)(H,24,35)(H,25,31)(H,26,33)(H2,27,28,29)/p+2/t9-,10+,11+,13+,14-,15+,16-,17-,19+/m0/s1
InChI KeyKNRGVMKMLCZEDK-NNXJIFFLSA-P