Showing metabocard for Ashimycin B (MMDBc0020726)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 10:52:34 UTC
Update Date2022-08-31 06:47:05 UTC
Metabolite IDMMDBc0020726
Metabolite Identification
Common NameAshimycin B
DescriptionAshimycin B belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group. Ashimycin B is a very strong basic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f46d884f5a0>


  Mrv1652305152112522D          

 58 60  0  0  1  0            999 V2000
    4.9177    0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403    1.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    3.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    1.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.6910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2836    3.1119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6159    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749   -3.0221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7243   -1.6010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0574    2.0078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4990    3.3668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0598   -2.3547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7544   -2.9359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8859    2.8148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4189   -2.1822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9038   -1.5148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7982    0.6910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8421    1.7529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0531   -0.0937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7309   -3.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297   -1.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2159   -3.1946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0665   -4.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3652   -1.7735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5146   -0.3524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105   -3.7758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092   -0.9336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443    1.4558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813    3.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818    0.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686    2.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    0.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    4.1738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803   -2.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695   -3.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013    3.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984   -2.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    1.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    2.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -0.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    0.9459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2621    1.5058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    3.9189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954   -3.1084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -1.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2728    2.2628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393   -2.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -2.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705    2.5599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833   -1.4285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887   -0.8473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    1.5058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290    1.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383    0.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  7  3  1  6  0  0  0
  8  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  1  0  0  0  0
 19 11  1  0  0  0  0
 20 18  1  0  0  0  0
 23  5  1  6  0  0  0
 23  6  1  0  0  0  0
 23 18  1  0  0  0  0
 24 21  2  0  0  0  0
 25 21  1  0  0  0  0
 26 22  2  0  0  0  0
 27 22  1  0  0  0  0
  9 28  1  6  0  0  0
 28 21  1  0  0  0  0
 10 29  1  6  0  0  0
 29 22  1  0  0  0  0
 30  2  1  0  0  0  0
 30  8  1  0  0  0  0
 11 30  1  1  0  0  0
 31  3  1  0  0  0  0
 32  4  1  0  0  0  0
 33  5  2  0  0  0  0
 34  8  2  0  0  0  0
 12 35  1  1  0  0  0
 13 36  1  6  0  0  0
 14 37  1  6  0  0  0
 15 38  1  1  0  0  0
 16 39  1  1  0  0  0
 23 40  1  1  0  0  0
 41  6  1  0  0  0  0
 41 20  1  0  0  0  0
 42  7  1  0  0  0  0
 42 19  1  0  0  0  0
 17 43  1  1  0  0  0
 20 43  1  1  0  0  0
 18 44  1  1  0  0  0
 19 44  1  1  0  0  0
  6 45  1  6  0  0  0
  7 46  1  1  0  0  0
  9 47  1  1  0  0  0
 10 48  1  1  0  0  0
 11 49  1  6  0  0  0
 12 50  1  6  0  0  0
 13 51  1  6  0  0  0
 14 52  1  1  0  0  0
 15 53  1  1  0  0  0
 16 54  1  6  0  0  0
 17 55  1  6  0  0  0
 18 56  1  6  0  0  0
 19 57  1  6  0  0  0
 20 58  1  6  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f46d884f5a0>

Download
3D SDF for #<Metabolite:0x00007f46d884f5a0>

  Mrv1652305152112522D          

 58 60  0  0  1  0            999 V2000
    4.9177    0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403    1.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    3.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    1.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.6910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2836    3.1119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6159    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749   -3.0221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7243   -1.6010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0574    2.0078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4990    3.3668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0598   -2.3547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7544   -2.9359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8859    2.8148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4189   -2.1822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9038   -1.5148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7982    0.6910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8421    1.7529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0531   -0.0937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7309   -3.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297   -1.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2159   -3.1946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0665   -4.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3652   -1.7735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5146   -0.3524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105   -3.7758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092   -0.9336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443    1.4558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813    3.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818    0.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686    2.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    0.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    4.1738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803   -2.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695   -3.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013    3.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984   -2.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    1.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    2.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -0.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    0.9459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2621    1.5058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    3.9189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954   -3.1084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -1.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2728    2.2628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393   -2.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -2.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705    2.5599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833   -1.4285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887   -0.8473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    1.5058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290    1.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383    0.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  7  3  1  6  0  0  0
  8  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  1  0  0  0  0
 19 11  1  0  0  0  0
 20 18  1  0  0  0  0
 23  5  1  6  0  0  0
 23  6  1  0  0  0  0
 23 18  1  0  0  0  0
 24 21  2  0  0  0  0
 25 21  1  0  0  0  0
 26 22  2  0  0  0  0
 27 22  1  0  0  0  0
  9 28  1  6  0  0  0
 28 21  1  0  0  0  0
 10 29  1  6  0  0  0
 29 22  1  0  0  0  0
 30  2  1  0  0  0  0
 30  8  1  0  0  0  0
 11 30  1  1  0  0  0
 31  3  1  0  0  0  0
 32  4  1  0  0  0  0
 33  5  2  0  0  0  0
 34  8  2  0  0  0  0
 12 35  1  1  0  0  0
 13 36  1  6  0  0  0
 14 37  1  6  0  0  0
 15 38  1  1  0  0  0
 16 39  1  1  0  0  0
 23 40  1  1  0  0  0
 41  6  1  0  0  0  0
 41 20  1  0  0  0  0
 42  7  1  0  0  0  0
 42 19  1  0  0  0  0
 17 43  1  1  0  0  0
 20 43  1  1  0  0  0
 18 44  1  1  0  0  0
 19 44  1  1  0  0  0
  6 45  1  6  0  0  0
  7 46  1  1  0  0  0
  9 47  1  1  0  0  0
 10 48  1  1  0  0  0
 11 49  1  6  0  0  0
 12 50  1  6  0  0  0
 13 51  1  6  0  0  0
 14 52  1  1  0  0  0
 15 53  1  1  0  0  0
 16 54  1  6  0  0  0
 17 55  1  6  0  0  0
 18 56  1  6  0  0  0
 19 57  1  6  0  0  0
 20 58  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0020726

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H41N7O14/c1-6-23(40,5-33)18(44-19-11(30(2)8(34)4-32)15(38)12(35)7(3-31)42-19)20(41-6)43-17-10(29-22(26)27)13(36)9(28-21(24)25)14(37)16(17)39/h5-7,9-20,31-32,35-40H,3-4H2,1-2H3,(H4,24,25,28)(H4,26,27,29)/t6-,7+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,23+/m1/s1

> <INCHI_KEY>
QGZXKOYUROSPLZ-OXUUYJNGSA-N

> <FORMULA>
C23H41N7O14

> <MOLECULAR_WEIGHT>
639.616

> <EXACT_MASS>
639.271149028

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
60.139367954607806

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3S,4S,5R,6S)-2-{[(2R,3S,4S,5R)-2-{[(1S,2R,3S,4S,5S,6R)-2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-hydroxy-N-methylacetamide

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-8.701429645744543

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.103801253667829

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.09042060298863

> <JCHEM_PKA_STRONGEST_BASIC>
11.590688025174465

> <JCHEM_POLAR_SURFACE_AREA>
359.94000000000005

> <JCHEM_REFRACTIVITY>
160.7388000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3S,4S,5R,6S)-2-{[(2R,3S,4S,5R)-2-{[(1S,2R,3S,4S,5S,6R)-2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-hydroxy-N-methylacetamide

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f46d884f5a0>
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PDB for #<Metabolite:0x00007f46d884f5a0>
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       9.180   1.766   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.635   3.193   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.407   6.839   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.005   0.181   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.439   3.339   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.715   1.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.263   5.809   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.150   1.211   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.673  -5.641   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.952  -2.989   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.974   3.748   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.798   6.285   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.578  -4.395   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.142  -5.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.654   5.254   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.515  -4.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.420  -2.828   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.223   1.290   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.439   3.272   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.699  -0.175   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.831  -7.209   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.389  -1.904   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.469   2.195   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       9.736  -5.963   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       9.457  -8.616   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      10.015  -3.310   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      10.294  -0.658   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       7.300  -7.048   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       7.857  -1.743   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       0.829   2.717   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0       6.872   6.363   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.459   0.657   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.915   4.804   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.614   0.735   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.478   7.791   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.110  -4.556   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.236  -6.726   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.189   5.730   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.984  -3.912   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.500   3.339   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.239  -0.175   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.583   4.303   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.794  -1.421   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.759   1.766   0.000  0.00  0.00           O+0
HETATM   45  H   UNK     0       7.956   2.811   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.943   7.315   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.205  -5.802   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.484  -3.150   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.509   4.224   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.334   6.761   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.047  -4.234   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.610  -5.319   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.118   4.778   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.889  -2.667   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.326  -1.582   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.982   2.811   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.294   2.242   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.178   0.066   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2   30                                                            
CONECT    3    7   31                                                       
CONECT    4    8   32                                                       
CONECT    5   23   33                                                       
CONECT    6    1   23   41   45                                             
CONECT    7    3   12   42   46                                             
CONECT    8    4   30   34                                                  
CONECT    9   13   14   28   47                                             
CONECT   10   13   17   29   48                                             
CONECT   11   15   19   30   49                                             
CONECT   12    7   15   35   50                                             
CONECT   13    9   10   36   51                                             
CONECT   14    9   16   37   52                                             
CONECT   15   11   12   38   53                                             
CONECT   16   14   17   39   54                                             
CONECT   17   10   16   43   55                                             
CONECT   18   20   23   44   56                                             
CONECT   19   11   42   44   57                                             
CONECT   20   18   41   43   58                                             
CONECT   21   24   25   28                                                  
CONECT   22   26   27   29                                                  
CONECT   23    5    6   18   40                                             
CONECT   24   21                                                            
CONECT   25   21                                                            
CONECT   26   22                                                            
CONECT   27   22                                                            
CONECT   28    9   21                                                       
CONECT   29   10   22                                                       
CONECT   30    2    8   11                                                  
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    8                                                            
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   23                                                            
CONECT   41    6   20                                                       
CONECT   42    7   19                                                       
CONECT   43   17   20                                                       
CONECT   44   18   19                                                       
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

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3D PDB for #<Metabolite:0x00007f46d884f5a0>
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SMILES for #<Metabolite:0x00007f46d884f5a0>
[H][C@]1(C)O[C@@]([H])(O[C@]2([H])[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(NC(N)=N)[C@]([H])(O)[C@@]2([H])NC(N)=N)[C@@]([H])(O[C@]2([H])O[C@@]([H])(CO)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])N(C)C(=O)CO)[C@]1(O)C=O
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INCHI for #<Metabolite:0x00007f46d884f5a0>
InChI=1S/C23H41N7O14/c1-6-23(40,5-33)18(44-19-11(30(2)8(34)4-32)15(38)12(35)7(3-31)42-19)20(41-6)43-17-10(29-22(26)27)13(36)9(28-21(24)25)14(37)16(17)39/h5-7,9-20,31-32,35-40H,3-4H2,1-2H3,(H4,24,25,28)(H4,26,27,29)/t6-,7+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,23+/m1/s1
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SynonymsNot Available
Molecular FormulaC23H41N7O14
Average Mass639.616
Monoisotopic Mass639.271149028
IUPAC NameN-[(2S,3S,4S,5R,6S)-2-{[(2R,3S,4S,5R)-2-{[(1S,2R,3S,4S,5S,6R)-2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-hydroxy-N-methylacetamide
Traditional NameN-[(2S,3S,4S,5R,6S)-2-{[(2R,3S,4S,5R)-2-{[(1S,2R,3S,4S,5S,6R)-2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-hydroxy-N-methylacetamide
CAS Registry NumberNot Available
SMILES
[H][C@]1(C)O[C@@]([H])(O[C@]2([H])[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(NC(N)=N)[C@]([H])(O)[C@@]2([H])NC(N)=N)[C@@]([H])(O[C@]2([H])O[C@@]([H])(CO)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])N(C)C(=O)CO)[C@]1(O)C=O
InChI Identifier
InChI=1S/C23H41N7O14/c1-6-23(40,5-33)18(44-19-11(30(2)8(34)4-32)15(38)12(35)7(3-31)42-19)20(41-6)43-17-10(29-22(26)27)13(36)9(28-21(24)25)14(37)16(17)39/h5-7,9-20,31-32,35-40H,3-4H2,1-2H3,(H4,24,25,28)(H4,26,27,29)/t6-,7+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,23+/m1/s1
InChI KeyQGZXKOYUROSPLZ-OXUUYJNGSA-N