Showing metabocard for A-500359 M1 (MMDBc0012286)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 03:51:30 UTC
Update Date2022-08-31 06:34:25 UTC
Metabolite IDMMDBc0012286
Metabolite Identification
Common NameA-500359 M1
DescriptionA-500359 M1 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). A-500359 M1 is a very strong basic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecd3fef8b8>


  Mrv1652305152105512D          

 50 52  0  0  1  0            999 V2000
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966   -3.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6716   -7.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3361   -6.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1867   -8.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5925   -5.2275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0405   -4.6144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800   -5.9420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0307   -7.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 N   0  0  0  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
    5.3662   -8.1168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156   -6.6957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5223   -8.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4130   -5.1413    0.0000 O   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
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102   -7.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120   -3.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731   -5.7705    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
   -2.1434   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 S   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
    1.4289   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8882   -4.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -4.0953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -5.3993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -6.5832    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
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 10  1  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  2  0  0  0  0
 13  3  1  0  0  0  0
 14 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
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 20 12  1  0  0  0  0
 21 15  1  0  0  0  0
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 25  4  1  4  0  0  0
 25 10  2  0  0  0  0
 26  5  1  4  0  0  0
 26 20  2  0  0  0  0
 27 13  2  0  0  0  0
 27 23  1  0  0  0  0
 28  6  1  0  0  0  0
 21 28  1  6  0  0  0
 28 23  1  0  0  0  0
 29 10  1  0  0  0  0
 11 30  1  6  0  0  0
 31 13  1  0  0  0  0
 14 32  1  6  0  0  0
 15 33  1  1  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 36 23  2  0  0  0  0
 37  2  1  0  0  0  0
 16 37  1  1  0  0  0
 38 12  1  0  0  0  0
 38 22  1  0  0  0  0
 39 17  1  0  0  0  0
 39 21  1  0  0  0  0
 18 40  1  6  0  0  0
 22 40  1  1  0  0  0
 41  7  1  0  0  0  0
 42  8  1  0  0  0  0
 42 41  1  0  0  0  0
 11 43  1  1  0  0  0
 14 44  1  6  0  0  0
 15 45  1  6  0  0  0
 16 46  1  6  0  0  0
 47 17  1  0  0  0  0
 18 48  1  1  0  0  0
 21 49  1  1  0  0  0
 22 50  1  6  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fecd3fef8b8>

Download
3D SDF for #<Metabolite:0x00007fecd3fef8b8>

  Mrv1652305152105512D          

 50 52  0  0  1  0            999 V2000
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966   -3.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6716   -7.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3361   -6.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1867   -8.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5925   -5.2275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0405   -4.6144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800   -5.9420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0307   -7.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 N   0  0  0  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
    5.3662   -8.1168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156   -6.6957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5223   -8.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4130   -5.1413    0.0000 O   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
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102   -7.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120   -3.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731   -5.7705    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
   -2.1434   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 S   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
    1.4289   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8882   -4.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -4.0953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -5.3993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -6.5832    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
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 10  1  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  2  0  0  0  0
 13  3  1  0  0  0  0
 14 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 12  1  0  0  0  0
 21 15  1  0  0  0  0
 22 14  1  0  0  0  0
 24 19  2  0  0  0  0
 25  4  1  4  0  0  0
 25 10  2  0  0  0  0
 26  5  1  4  0  0  0
 26 20  2  0  0  0  0
 27 13  2  0  0  0  0
 27 23  1  0  0  0  0
 28  6  1  0  0  0  0
 21 28  1  6  0  0  0
 28 23  1  0  0  0  0
 29 10  1  0  0  0  0
 11 30  1  6  0  0  0
 31 13  1  0  0  0  0
 14 32  1  6  0  0  0
 15 33  1  1  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 36 23  2  0  0  0  0
 37  2  1  0  0  0  0
 16 37  1  1  0  0  0
 38 12  1  0  0  0  0
 38 22  1  0  0  0  0
 39 17  1  0  0  0  0
 39 21  1  0  0  0  0
 18 40  1  6  0  0  0
 22 40  1  1  0  0  0
 41  7  1  0  0  0  0
 42  8  1  0  0  0  0
 42 41  1  0  0  0  0
 11 43  1  1  0  0  0
 14 44  1  6  0  0  0
 15 45  1  6  0  0  0
 16 46  1  6  0  0  0
 47 17  1  0  0  0  0
 18 48  1  1  0  0  0
 21 49  1  1  0  0  0
 22 50  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0012286

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O[C@]1([H])OC(=C[C@@]([H])(O)[C@]1([H])O)C(O)=NCCSSCCN=C(C)O)(C(O)=N)C1([H])O[C@@]([H])(N2C=CC(O)=NC2=O)[C@]([H])(O)[C@]1([H])OC

> <INCHI_IDENTIFIER>
InChI=1S/C23H33N5O12S2/c1-10(29)25-4-7-41-42-8-5-26-20(35)12-9-11(30)14(32)22(38-12)40-18(19(24)34)17-16(37-2)15(33)21(39-17)28-6-3-13(31)27-23(28)36/h3,6,9,11,14-18,21-22,30,32-33H,4-5,7-8H2,1-2H3,(H2,24,34)(H,25,29)(H,26,35)(H,27,31,36)/t11-,14+,15-,16+,17?,18+,21-,22+/m1/s1

> <INCHI_KEY>
ZUCKJVVXVVOESY-ZSCLZSGASA-N

> <FORMULA>
C23H33N5O12S2

> <MOLECULAR_WEIGHT>
635.66

> <EXACT_MASS>
635.156713871

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
61.37471053099382

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2R,3S,4R)-3,4-dihydroxy-6-{[2-({2-[(1-hydroxyethylidene)amino]ethyl}disulfanyl)ethyl]-C-hydroxycarbonimidoyl}-3,4-dihydro-2H-pyran-2-yl]oxy}-2-[(3S,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-methoxyoxolan-2-yl]ethanimidic acid

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-4.890810054290502

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.092825592650311

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.741200858606219

> <JCHEM_PKA_STRONGEST_BASIC>
11.843909160622252

> <JCHEM_POLAR_SURFACE_AREA>
259.7699999999999

> <JCHEM_REFRACTIVITY>
159.36820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2R,3S,4R)-3,4-dihydroxy-6-{[2-({2-[(1-hydroxyethylidene)amino]ethyl}disulfanyl)ethyl]-C-hydroxycarbonimidoyl}-3,4-dihydro-2H-pyran-2-yl]oxy}-2-[(3S,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecd3fef8b8>
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PDB for #<Metabolite:0x00007fecd3fef8b8>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.194  -6.631   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.454 -14.066   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.827 -12.660   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.549 -15.312   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.439  -9.758   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.409  -8.614   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.669 -11.092   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.391 -13.744   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       8.002  -6.160   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      -8.002  -4.620   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       1.334  -3.850   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      10.017 -15.151   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      10.296 -12.499   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.175 -16.719   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667 -10.780   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      11.971  -9.597   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       7.859 -13.584   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.729  -7.107   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.163 -10.772   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   41  S   UNK     0      -4.001  -3.850   0.000  0.00  0.00           S+0
HETATM   42  S   UNK     0      -2.667  -4.620   0.000  0.00  0.00           S+0
HETATM   43  H   UNK     0       1.334 -10.010   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.667  -7.700   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      10.991  -8.320   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.212  -7.644   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.711 -10.079   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.335  -7.700   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.700 -12.289   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.001 -10.010   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2   37                                                            
CONECT    3    6   13                                                       
CONECT    4    7   25                                                       
CONECT    5    8   26                                                       
CONECT    6    3   28                                                       
CONECT    7    4   41                                                       
CONECT    8    5   42                                                       
CONECT    9   11   12                                                       
CONECT   10    1   25   29                                                  
CONECT   11    9   14   30   43                                             
CONECT   12    9   20   38                                                  
CONECT   13    3   27   31                                                  
CONECT   14   11   22   32   44                                             
CONECT   15   16   21   33   45                                             
CONECT   16   15   17   37   46                                             
CONECT   17   16   18   39   47                                             
CONECT   18   17   19   40   48                                             
CONECT   19   18   24   34                                                  
CONECT   20   12   26   35                                                  
CONECT   21   15   28   39   49                                             
CONECT   22   14   38   40   50                                             
CONECT   23   27   28   36                                                  
CONECT   24   19                                                            
CONECT   25    4   10                                                       
CONECT   26    5   20                                                       
CONECT   27   13   23                                                       
CONECT   28    6   21   23                                                  
CONECT   29   10                                                            
CONECT   30   11                                                            
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   19                                                            
CONECT   35   20                                                            
CONECT   36   23                                                            
CONECT   37    2   16                                                       
CONECT   38   12   22                                                       
CONECT   39   17   21                                                       
CONECT   40   18   22                                                       
CONECT   41    7   42                                                       
CONECT   42    8   41                                                       
CONECT   43   11                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

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3D PDB for #<Metabolite:0x00007fecd3fef8b8>
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SMILES for #<Metabolite:0x00007fecd3fef8b8>
[H][C@@](O[C@]1([H])OC(=C[C@@]([H])(O)[C@]1([H])O)C(O)=NCCSSCCN=C(C)O)(C(O)=N)C1([H])O[C@@]([H])(N2C=CC(O)=NC2=O)[C@]([H])(O)[C@]1([H])OC
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INCHI for #<Metabolite:0x00007fecd3fef8b8>
InChI=1S/C23H33N5O12S2/c1-10(29)25-4-7-41-42-8-5-26-20(35)12-9-11(30)14(32)22(38-12)40-18(19(24)34)17-16(37-2)15(33)21(39-17)28-6-3-13(31)27-23(28)36/h3,6,9,11,14-18,21-22,30,32-33H,4-5,7-8H2,1-2H3,(H2,24,34)(H,25,29)(H,26,35)(H,27,31,36)/t11-,14+,15-,16+,17?,18+,21-,22+/m1/s1
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SynonymsNot Available
Molecular FormulaC23H33N5O12S2
Average Mass635.66
Monoisotopic Mass635.156713871
IUPAC Name(2S)-2-{[(2R,3S,4R)-3,4-dihydroxy-6-{[2-({2-[(1-hydroxyethylidene)amino]ethyl}disulfanyl)ethyl]-C-hydroxycarbonimidoyl}-3,4-dihydro-2H-pyran-2-yl]oxy}-2-[(3S,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-methoxyoxolan-2-yl]ethanimidic acid
Traditional Name(2S)-2-{[(2R,3S,4R)-3,4-dihydroxy-6-{[2-({2-[(1-hydroxyethylidene)amino]ethyl}disulfanyl)ethyl]-C-hydroxycarbonimidoyl}-3,4-dihydro-2H-pyran-2-yl]oxy}-2-[(3S,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]ethanimidic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](O[C@]1([H])OC(=C[C@@]([H])(O)[C@]1([H])O)C(O)=NCCSSCCN=C(C)O)(C(O)=N)C1([H])O[C@@]([H])(N2C=CC(O)=NC2=O)[C@]([H])(O)[C@]1([H])OC
InChI Identifier
InChI=1S/C23H33N5O12S2/c1-10(29)25-4-7-41-42-8-5-26-20(35)12-9-11(30)14(32)22(38-12)40-18(19(24)34)17-16(37-2)15(33)21(39-17)28-6-3-13(31)27-23(28)36/h3,6,9,11,14-18,21-22,30,32-33H,4-5,7-8H2,1-2H3,(H2,24,34)(H,25,29)(H,26,35)(H,27,31,36)/t11-,14+,15-,16+,17?,18+,21-,22+/m1/s1
InChI KeyZUCKJVVXVVOESY-ZSCLZSGASA-N