Showing metabocard for [N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine]3 (MMDBc0055094)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:41:57 UTC
Update Date2022-08-12 20:09:13 UTC
Metabolite IDMMDBc0055094
Metabolite Identification
Common Name[N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine]3
Descriptiontriglucosyl-(2,3-dihydroxybenzoylserine)3 belongs to the class of organic compounds known as glycodepsipeptides. Glycodepsipeptides are compounds in which a carbohydrate component is linked to a depsipeptide component. Based on a literature review very few articles have been published on triglucosyl-(2,3-dihydroxybenzoylserine)3.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecafcf4740>


  Mrv1652306172221412D          

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M  CHG  1  56  -1
M  END
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3D MOL for #<Metabolite:0x00007fecafcf4740>

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3D SDF for #<Metabolite:0x00007fecafcf4740>

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    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58 24  1  0  0  0  0
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 60 29  1  0  0  0  0
 61 30  1  0  0  0  0
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 33 64  1  6  0  0  0
 34 65  1  1  0  0  0
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 19 83  1  1  0  0  0
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 25 86  1  6  0  0  0
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 27 88  1  6  0  0  0
 31 89  1  1  0  0  0
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 33 91  1  1  0  0  0
 34 92  1  6  0  0  0
 35 93  1  6  0  0  0
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 37 95  1  1  0  0  0
 38 96  1  1  0  0  0
 39 97  1  1  0  0  0
 40 98  1  6  0  0  0
 41 99  1  6  0  0  0
 42100  1  6  0  0  0
M  CHG  1  56  -1
M  END
> <DATABASE_ID>
MMDBc0055094

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](CO)(N=C(O)C1=C(O)C([O-])=CC(=C1)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(=O)OC[C@]([H])(N=C(O)C1=C(O)C(O)=CC(=C1)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(=O)OC[C@]([H])(N=C(O)C1=C(O)C(O)=CC(=C1)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H59N3O31/c52-7-19(49-43(71)16-1-13(4-22(56)28(16)59)40-37(68)34(65)31(62)25(8-53)80-40)47(76)79-12-21(51-45(73)18-3-15(6-24(58)30(18)61)42-39(70)36(67)33(64)27(10-55)82-42)48(77)78-11-20(46(74)75)50-44(72)17-2-14(5-23(57)29(17)60)41-38(69)35(66)32(63)26(9-54)81-41/h1-6,19-21,25-27,31-42,52-70H,7-12H2,(H,49,71)(H,50,72)(H,51,73)(H,74,75)/p-1/t19-,20-,21-,25+,26+,27+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-/m0/s1

> <INCHI_KEY>
ZSWUFDUOFUXWEE-DXZSBXLRSA-M

> <FORMULA>
C48H58N3O31

> <MOLECULAR_WEIGHT>
1172.983

> <EXACT_MASS>
1172.30597568

> <JCHEM_ACCEPTOR_COUNT>
32

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
107.65168875487116

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
22

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S)-1-[(2S)-3-[(2S)-2-carboxy-2-[({2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]ethoxy]-2-[({2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]-3-oxopropoxy]-3-hydroxy-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-2-hydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzen-1-olate

> <JCHEM_LOGP>
-4.213400734666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.438932182767835

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8174408241118156

> <JCHEM_PKA_STRONGEST_BASIC>
-6.339658279837761

> <JCHEM_POLAR_SURFACE_AREA>
602.5600000000003

> <JCHEM_REFRACTIVITY>
272.83720000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S)-1-[(2S)-3-[(2S)-2-carboxy-2-[({2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]ethoxy]-2-[({2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]-3-oxopropoxy]-3-hydroxy-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-2-hydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenolate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fecafcf4740>
Download
PDB for #<Metabolite:0x00007fecafcf4740>
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      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669   7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002  12.320   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.336  13.090   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.669  12.320   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      -6.668   3.850   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0       6.668   3.850   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      -0.000   1.540   0.000  0.00  0.00           N+0
HETATM   52  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -6.668  14.630   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      16.004  -1.540   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -12.003   5.390   0.000  0.00  0.00           O-1
HETATM   57  O   UNK     0      10.669   7.700   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -9.336  14.630   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      17.338   0.770   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -12.003  13.090   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      17.338   3.850   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -12.003  10.010   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      14.670   5.390   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -0.000  -6.160   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -4.001   5.390   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -2.667   3.080   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -8.002  10.780   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   83  H   UNK     0      -4.001   2.310   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.001   2.310   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.000   4.620   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      -8.002  13.860   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      16.004   0.000   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.335  -4.620   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0     -10.669  13.860   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      17.338   2.310   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.001  -6.930   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0     -12.003  11.550   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      14.670   2.310   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.667  -4.620   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0      -9.336  11.550   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0      16.004   4.620   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.334  -6.930   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0     -10.669   9.240   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0      13.337   4.620   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.000  -4.620   0.000  0.00  0.00           H+0
CONECT    1   13   16                                                       
CONECT    2   14   17                                                       
CONECT    3   15   18                                                       
CONECT    4   13   22                                                       
CONECT    5   14   23                                                       
CONECT    6   15   24                                                       
CONECT    7   19   52                                                       
CONECT    8   25   53                                                       
CONECT    9   26   54                                                       
CONECT   10   27   55                                                       
CONECT   11   20   78                                                       
CONECT   12   21   79                                                       
CONECT   13    1    4   40                                                  
CONECT   14    2    5   41                                                  
CONECT   15    3    6   42                                                  
CONECT   16    1   28   43                                                  
CONECT   17    2   29   44                                                  
CONECT   18    3   30   45                                                  
CONECT   19    7   47   49   83                                             
CONECT   20   11   46   50   84                                             
CONECT   21   12   48   51   85                                             
CONECT   22    4   28   56                                                  
CONECT   23    5   29   57                                                  
CONECT   24    6   30   58                                                  
CONECT   25    8   31   80   86                                             
CONECT   26    9   32   81   87                                             
CONECT   27   10   33   82   88                                             
CONECT   28   16   22   59                                                  
CONECT   29   17   23   60                                                  
CONECT   30   18   24   61                                                  
CONECT   31   25   34   62   89                                             
CONECT   32   26   35   63   90                                             
CONECT   33   27   36   64   91                                             
CONECT   34   31   37   65   92                                             
CONECT   35   32   38   66   93                                             
CONECT   36   33   39   67   94                                             
CONECT   37   34   40   68   95                                             
CONECT   38   35   41   69   96                                             
CONECT   39   36   42   70   97                                             
CONECT   40   13   37   80   98                                             
CONECT   41   14   38   81   99                                             
CONECT   42   15   39   82  100                                             
CONECT   43   16   49   71                                                  
CONECT   44   17   50   72                                                  
CONECT   45   18   51   73                                                  
CONECT   46   20   74   75                                                  
CONECT   47   19   76   79                                                  
CONECT   48   21   77   78                                                  
CONECT   49   19   43                                                       
CONECT   50   20   44                                                       
CONECT   51   21   45                                                       
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   28                                                            
CONECT   60   29                                                            
CONECT   61   30                                                            
CONECT   62   31                                                            
CONECT   63   32                                                            
CONECT   64   33                                                            
CONECT   65   34                                                            
CONECT   66   35                                                            
CONECT   67   36                                                            
CONECT   68   37                                                            
CONECT   69   38                                                            
CONECT   70   39                                                            
CONECT   71   43                                                            
CONECT   72   44                                                            
CONECT   73   45                                                            
CONECT   74   46                                                            
CONECT   75   46                                                            
CONECT   76   47                                                            
CONECT   77   48                                                            
CONECT   78   11   48                                                       
CONECT   79   12   47                                                       
CONECT   80   25   40                                                       
CONECT   81   26   41                                                       
CONECT   82   27   42                                                       
CONECT   83   19                                                            
CONECT   84   20                                                            
CONECT   85   21                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   31                                                            
CONECT   90   32                                                            
CONECT   91   33                                                            
CONECT   92   34                                                            
CONECT   93   35                                                            
CONECT   94   36                                                            
CONECT   95   37                                                            
CONECT   96   38                                                            
CONECT   97   39                                                            
CONECT   98   40                                                            
CONECT   99   41                                                            
CONECT  100   42                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  210    0
END

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3D PDB for #<Metabolite:0x00007fecafcf4740>
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SMILES for #<Metabolite:0x00007fecafcf4740>
[H][C@@](CO)(N=C(O)C1=C(O)C([O-])=CC(=C1)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(=O)OC[C@]([H])(N=C(O)C1=C(O)C(O)=CC(=C1)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(=O)OC[C@]([H])(N=C(O)C1=C(O)C(O)=CC(=C1)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(O)=O
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INCHI for #<Metabolite:0x00007fecafcf4740>
InChI=1S/C48H59N3O31/c52-7-19(49-43(71)16-1-13(4-22(56)28(16)59)40-37(68)34(65)31(62)25(8-53)80-40)47(76)79-12-21(51-45(73)18-3-15(6-24(58)30(18)61)42-39(70)36(67)33(64)27(10-55)82-42)48(77)78-11-20(46(74)75)50-44(72)17-2-14(5-23(57)29(17)60)41-38(69)35(66)32(63)26(9-54)81-41/h1-6,19-21,25-27,31-42,52-70H,7-12H2,(H,49,71)(H,50,72)(H,51,73)(H,74,75)/p-1/t19-,20-,21-,25+,26+,27+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-/m0/s1
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SynonymsNot Available
Molecular FormulaC48H58N3O31
Average Mass1172.983
Monoisotopic Mass1172.30597568
IUPAC Name3-{[(2S)-1-[(2S)-3-[(2S)-2-carboxy-2-[({2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]ethoxy]-2-[({2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]-3-oxopropoxy]-3-hydroxy-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-2-hydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzen-1-olate
Traditional Name3-{[(2S)-1-[(2S)-3-[(2S)-2-carboxy-2-[({2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]ethoxy]-2-[({2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]-3-oxopropoxy]-3-hydroxy-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-2-hydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenolate
CAS Registry NumberNot Available
SMILES
[H][C@@](CO)(N=C(O)C1=C(O)C([O-])=CC(=C1)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(=O)OC[C@]([H])(N=C(O)C1=C(O)C(O)=CC(=C1)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(=O)OC[C@]([H])(N=C(O)C1=C(O)C(O)=CC(=C1)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(O)=O
InChI Identifier
InChI=1S/C48H59N3O31/c52-7-19(49-43(71)16-1-13(4-22(56)28(16)59)40-37(68)34(65)31(62)25(8-53)80-40)47(76)79-12-21(51-45(73)18-3-15(6-24(58)30(18)61)42-39(70)36(67)33(64)27(10-55)82-42)48(77)78-11-20(46(74)75)50-44(72)17-2-14(5-23(57)29(17)60)41-38(69)35(66)32(63)26(9-54)81-41/h1-6,19-21,25-27,31-42,52-70H,7-12H2,(H,49,71)(H,50,72)(H,51,73)(H,74,75)/p-1/t19-,20-,21-,25+,26+,27+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-/m0/s1
InChI KeyZSWUFDUOFUXWEE-DXZSBXLRSA-M