Showing metabocard for N(2')-acetylgentamicin C1a (MMDBc0056167)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 20:18:37 UTC
Update Date2025-10-07 16:09:36 UTC
Metabolite IDMMDBc0056167
Metabolite Identification
Common NameN(2')-acetylgentamicin C1a
DescriptionN(2')-acetylgentamicin C1a is a member of the aminoglycoside antibiotic class. There is limited literature available on this specific metabolite, indicating a need for further research to fully understand its properties and potential implications in biomedical contexts.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fadd8897eb0>


  Mrv1652306172222182D          

 45 47  0  0  1  0            999 V2000
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3895    6.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    7.0125    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
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5737    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5737    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -9.2881    6.1875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3289    6.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.8875    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
   -5.7158    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  1  1  4  0  0  0
 10  4  1  0  0  0  0
 10  7  1  1  0  0  0
 11  6  1  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21  2  1  6  0  0  0
 21  8  1  0  0  0  0
 21 18  1  0  0  0  0
 22  7  1  0  0  0  0
 11 23  1  1  0  0  0
 12 24  1  1  0  0  0
 25  3  1  0  0  0  0
 18 25  1  1  0  0  0
 26  9  2  0  0  0  0
 13 26  1  6  0  0  0
 27  9  1  0  0  0  0
 14 28  1  1  0  0  0
 15 29  1  6  0  0  0
 21 30  1  1  0  0  0
 31  8  1  0  0  0  0
 31 20  1  0  0  0  0
 32 10  1  0  0  0  0
 32 19  1  0  0  0  0
 16 33  1  1  0  0  0
 19 33  1  6  0  0  0
 17 34  1  6  0  0  0
 20 34  1  6  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
 12 37  1  6  0  0  0
 13 38  1  1  0  0  0
 14 39  1  6  0  0  0
 15 40  1  1  0  0  0
 16 41  1  1  0  0  0
 17 42  1  1  0  0  0
 18 43  1  6  0  0  0
 19 44  1  1  0  0  0
 20 45  1  1  0  0  0
M  CHG  4  22   1  23   1  24   1  25   1
M  END
Download

3D MOL for #<Metabolite:0x00007fadd8897eb0>

Download
3D SDF for #<Metabolite:0x00007fadd8897eb0>

  Mrv1652306172222182D          

 45 47  0  0  1  0            999 V2000
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3895    6.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    7.0125    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
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5737    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5737    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -9.2881    6.1875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3289    6.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.8875    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
   -5.7158    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  1  1  4  0  0  0
 10  4  1  0  0  0  0
 10  7  1  1  0  0  0
 11  6  1  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21  2  1  6  0  0  0
 21  8  1  0  0  0  0
 21 18  1  0  0  0  0
 22  7  1  0  0  0  0
 11 23  1  1  0  0  0
 12 24  1  1  0  0  0
 25  3  1  0  0  0  0
 18 25  1  1  0  0  0
 26  9  2  0  0  0  0
 13 26  1  6  0  0  0
 27  9  1  0  0  0  0
 14 28  1  1  0  0  0
 15 29  1  6  0  0  0
 21 30  1  1  0  0  0
 31  8  1  0  0  0  0
 31 20  1  0  0  0  0
 32 10  1  0  0  0  0
 32 19  1  0  0  0  0
 16 33  1  1  0  0  0
 19 33  1  6  0  0  0
 17 34  1  6  0  0  0
 20 34  1  6  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
 12 37  1  6  0  0  0
 13 38  1  1  0  0  0
 14 39  1  6  0  0  0
 15 40  1  1  0  0  0
 16 41  1  1  0  0  0
 17 42  1  1  0  0  0
 18 43  1  6  0  0  0
 19 44  1  1  0  0  0
 20 45  1  1  0  0  0
M  CHG  4  22   1  23   1  24   1  25   1
M  END
> <DATABASE_ID>
MMDBc0056167

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1([NH3+])C[C@]([H])([NH3+])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C[NH3+])CC[C@@]2([H])N=C(C)O)[C@]([H])(O)[C@@]1([H])O[C@@]1([H])OC[C@](C)(O)[C@]([H])([NH2+]C)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/p+4/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1

> <INCHI_KEY>
RLGSXXMFPPOROB-JOYMZIHVSA-R

> <FORMULA>
C21H45N5O8

> <MOLECULAR_WEIGHT>
495.616

> <EXACT_MASS>
495.324619109

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
53.108626260852475

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,4R,5S,6S)-4-{[(2R,3R,6S)-6-(azaniumylmethyl)-3-[(1-hydroxyethylidene)amino]oxan-2-yl]oxy}-6-{[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylazaniumyl)oxan-2-yl]oxy}-5-hydroxycyclohexane-1,3-bis(aminium)

> <JCHEM_LOGP>
-6.0399965926482935

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
12.593028607597258

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.940139601672901

> <JCHEM_PKA_STRONGEST_BASIC>
9.837507891472512

> <JCHEM_POLAR_SURFACE_AREA>
229.72999999999993

> <JCHEM_REFRACTIVITY>
164.08610000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4R,5S,6S)-4-{[(2R,3R,6S)-6-(ammoniomethyl)-3-[(1-hydroxyethylidene)amino]oxan-2-yl]oxy}-6-{[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylammonio)oxan-2-yl]oxy}-5-hydroxycyclohexane-1,3-bis(aminium)

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fadd8897eb0>
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PDB for #<Metabolite:0x00007fadd8897eb0>
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      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.660  12.730   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.338  13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.337  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.004   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -16.004  10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.670   8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.670  11.550   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -8.002   1.540   0.000  0.00  0.00           N+1
HETATM   23  N   UNK     0      -9.336   3.850   0.000  0.00  0.00           N+1
HETATM   24  N   UNK     0     -14.670   3.850   0.000  0.00  0.00           N+1
HETATM   25  N   UNK     0     -17.338  11.550   0.000  0.00  0.00           N+1
HETATM   26  N   UNK     0      -6.668   8.470   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -12.003   8.470   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -17.338   8.470   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -13.681  12.730   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -13.337   9.240   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -14.670   6.930   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0      -8.002   3.080   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -9.336   5.390   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0     -14.670   5.390   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.335   7.700   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0     -10.669   7.700   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0     -17.338  10.010   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0     -12.003   5.390   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0     -13.337   7.700   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0     -16.004  12.320   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      -8.002   7.700   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0     -16.004   7.700   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2   21                                                            
CONECT    3   25                                                            
CONECT    4    5   10                                                       
CONECT    5    4   13                                                       
CONECT    6   11   12                                                       
CONECT    7   10   22                                                       
CONECT    8   21   31                                                       
CONECT    9    1   26   27                                                  
CONECT   10    4    7   32   35                                             
CONECT   11    6   16   23   36                                             
CONECT   12    6   17   24   37                                             
CONECT   13    5   19   26   38                                             
CONECT   14   16   17   28   39                                             
CONECT   15   18   20   29   40                                             
CONECT   16   11   14   33   41                                             
CONECT   17   12   14   34   42                                             
CONECT   18   15   21   25   43                                             
CONECT   19   13   32   33   44                                             
CONECT   20   15   31   34   45                                             
CONECT   21    2    8   18   30                                             
CONECT   22    7                                                            
CONECT   23   11                                                            
CONECT   24   12                                                            
CONECT   25    3   18                                                       
CONECT   26    9   13                                                       
CONECT   27    9                                                            
CONECT   28   14                                                            
CONECT   29   15                                                            
CONECT   30   21                                                            
CONECT   31    8   20                                                       
CONECT   32   10   19                                                       
CONECT   33   16   19                                                       
CONECT   34   17   20                                                       
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

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3D PDB for #<Metabolite:0x00007fadd8897eb0>
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SMILES for #<Metabolite:0x00007fadd8897eb0>
[H][C@@]1([NH3+])C[C@]([H])([NH3+])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C[NH3+])CC[C@@]2([H])N=C(C)O)[C@]([H])(O)[C@@]1([H])O[C@@]1([H])OC[C@](C)(O)[C@]([H])([NH2+]C)[C@@]1([H])O
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INCHI for #<Metabolite:0x00007fadd8897eb0>
InChI=1S/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/p+4/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1
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Synonyms
ValueSource
N(2')-Acetylgentamicin C1aChEBI
Molecular FormulaC21H45N5O8
Average Mass495.616
Monoisotopic Mass495.324619109
IUPAC Name(1R,3S,4R,5S,6S)-4-{[(2R,3R,6S)-6-(azaniumylmethyl)-3-[(1-hydroxyethylidene)amino]oxan-2-yl]oxy}-6-{[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylazaniumyl)oxan-2-yl]oxy}-5-hydroxycyclohexane-1,3-bis(aminium)
Traditional Name(1R,3S,4R,5S,6S)-4-{[(2R,3R,6S)-6-(ammoniomethyl)-3-[(1-hydroxyethylidene)amino]oxan-2-yl]oxy}-6-{[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylammonio)oxan-2-yl]oxy}-5-hydroxycyclohexane-1,3-bis(aminium)
CAS Registry NumberNot Available
SMILES
[H][C@@]1([NH3+])C[C@]([H])([NH3+])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C[NH3+])CC[C@@]2([H])N=C(C)O)[C@]([H])(O)[C@@]1([H])O[C@@]1([H])OC[C@](C)(O)[C@]([H])([NH2+]C)[C@@]1([H])O
InChI Identifier
InChI=1S/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/p+4/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1
InChI KeyRLGSXXMFPPOROB-JOYMZIHVSA-R