NP-MRD: Showing NP-Card for Savoury taste-enhancing peptide (NP0333958)

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Record Information

Version

2.0

Created at

2024-09-09 21:26:03 UTC

Updated at

2024-09-09 21:26:03 UTC

NP-MRD ID

NP0333958

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Savoury taste-enhancing peptide

Description

Claimed as isolated from beef extract with a taste variously descr. As delicious tasting or umami/sour tasting. More recent workers concluded that the compound was not in fact present in beef extract and furthermore had little or no flavour or flavour enhancing props. Savoury taste-enhancing peptide is found in animal foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv1533007141517472D          

122128  0  0  1  0            999 V2000
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M  END


  Mrv1533007141517472D          

122128  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0333958

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(O)O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O[C@]3([H])O[C@]([H])(CO[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O[C@]5([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]5([H])O)[C@]([H])(O)[C@@]4([H])N=C(C)O)[C@]([H])(O)[C@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O[C@]5([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]5([H])O)[C@]([H])(O)[C@@]4([H])N=C(C)O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C48H81N3O36/c1-11(58)49-21-28(65)37(83-46-33(70)31(68)24(61)14(4-52)77-46)17(7-55)79-43(21)75-10-20-27(64)41(87-45-23(51-13(3)60)29(66)38(18(8-56)81-45)84-47-34(71)32(69)25(62)15(5-53)78-47)36(73)48(82-20)85-39-19(9-57)80-44(22(30(39)67)50-12(2)59)86-40-26(63)16(6-54)76-42(74)35(40)72/h14-48,52-57,61-74H,4-10H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40+,41+,42-,43-,44+,45+,46+,47+,48+/m1/s1

> <INCHI_KEY>
AMUWCSYEQMOUGI-BLWYTRGFSA-N

> <FORMULA>
C48H81N3O36

> <MOLECULAR_WEIGHT>
1276.161

> <EXACT_MASS>
1275.45997594

> <JCHEM_ACCEPTOR_COUNT>
39

> <JCHEM_ATOM_COUNT>
168

> <JCHEM_AVERAGE_POLARIZABILITY>
122.05856063785218

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
23

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-4-{[(2S,3R,4R,5S,6R)-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6S)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-6-{[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-3-yl]oxy}oxan-2-yl]methoxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]ethanimidic acid

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-11.962846291999996

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.46536586081262

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9878683756423285

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9476933419127684

> <JCHEM_POLAR_SURFACE_AREA>
622.3600000000004

> <JCHEM_REFRACTIVITY>
265.27220000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-4-{[(2S,3R,4R,5S,6R)-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6S)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-6-{[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-3-yl]oxy}oxan-2-yl]methoxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-JUL-15         0                                  
HETATM    1  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -21.339 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -25.340 -14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668 -28.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -20.005 -20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002 -27.720   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002 -26.180   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -25.340 -19.250   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.669 -26.180   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.336 -25.410   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.669 -27.720   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      -9.336 -16.170   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      -9.336 -20.790   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0     -20.005 -14.630   0.000  0.00  0.00           N+0
HETATM   52  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -26.674 -13.860   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -6.668 -30.030   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -21.339 -21.560   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -14.670 -25.410   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -8.002 -18.480   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -8.002 -23.100   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -28.007 -16.170   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -6.668 -25.410   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -14.670 -14.630   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -22.673 -16.170   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -12.003 -19.250   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -28.007 -19.250   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -25.340 -20.790   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -12.003 -25.410   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0     -17.338 -19.250   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -12.003 -28.490   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0     -12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -9.336 -28.490   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0     -24.006 -16.940   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0     -10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0     -12.003 -23.870   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0     -18.672 -18.480   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0     -13.337 -18.480   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0     -22.673 -19.250   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0     -14.670 -20.790   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      -9.336 -23.870   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0     -17.338 -16.170   0.000  0.00  0.00           O+0
HETATM   88  H   UNK     0      -8.002  -6.160   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0     -26.674 -15.400   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.668 -26.950   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.002 -10.780   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0     -21.339 -20.020   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0     -14.670 -22.330   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0     -13.337 -15.400   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0      -8.002 -15.400   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0     -10.669 -20.020   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0     -21.339 -15.400   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.335  -6.160   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0     -28.007 -17.710   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.002 -24.640   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0     -16.004 -15.400   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.668 -13.090   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0     -22.673 -17.710   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0     -13.337 -20.020   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.001  -8.470   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0     -26.674 -20.020   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.668  -8.470   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0     -25.340 -17.710   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0     -10.669 -24.640   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0     -17.338 -17.710   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0      -9.336 -13.090   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0     -20.005 -17.710   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0     -12.003 -22.330   0.000  0.00  0.00           H+0
HETATM  114  H   UNK     0      -9.336 -26.950   0.000  0.00  0.00           H+0
HETATM  115  H   UNK     0     -14.670 -17.710   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0     -12.003 -26.950   0.000  0.00  0.00           H+0
HETATM  117  H   UNK     0     -10.669 -15.400   0.000  0.00  0.00           H+0
HETATM  118  H   UNK     0      -9.336 -22.330   0.000  0.00  0.00           H+0
HETATM  119  H   UNK     0     -18.672 -15.400   0.000  0.00  0.00           H+0
HETATM  120  H   UNK     0      -5.335 -10.780   0.000  0.00  0.00           H+0
HETATM  121  H   UNK     0     -24.006 -20.020   0.000  0.00  0.00           H+0
HETATM  122  H   UNK     0     -16.004 -20.020   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   14   52                                                       
CONECT    5   15   53                                                       
CONECT    6   16   54                                                       
CONECT    7   17   55                                                       
CONECT    8   18   56                                                       
CONECT    9   19   57                                                       
CONECT   10   20   75                                                       
CONECT   11    1   49   58                                                  
CONECT   12    2   50   59                                                  
CONECT   13    3   51   60                                                  
CONECT   14    4   24   77   88                                             
CONECT   15    5   25   78   89                                             
CONECT   16    6   26   76   90                                             
CONECT   17    7   37   79   91                                             
CONECT   18    8   38   81   92                                             
CONECT   19    9   39   80   93                                             
CONECT   20   10   27   82   94                                             
CONECT   21   28   43   49   95                                             
CONECT   22   30   44   50   96                                             
CONECT   23   29   45   51   97                                             
CONECT   24   14   31   61   98                                             
CONECT   25   15   32   62   99                                             
CONECT   26   16   40   63  100                                             
CONECT   27   20   41   64  101                                             
CONECT   28   21   37   65  102                                             
CONECT   29   23   38   66  103                                             
CONECT   30   22   39   67  104                                             
CONECT   31   24   33   68  105                                             
CONECT   32   25   34   69  106                                             
CONECT   33   31   46   70  107                                             
CONECT   34   32   47   71  108                                             
CONECT   35   40   42   72  109                                             
CONECT   36   41   48   73  110                                             
CONECT   37   17   28   83  111                                             
CONECT   38   18   29   84  112                                             
CONECT   39   19   30   85  113                                             
CONECT   40   26   35   86  114                                             
CONECT   41   27   36   87  115                                             
CONECT   42   35   74   76  116                                             
CONECT   43   21   75   79  117                                             
CONECT   44   22   80   86  118                                             
CONECT   45   23   81   87  119                                             
CONECT   46   33   77   83  120                                             
CONECT   47   34   78   84  121                                             
CONECT   48   36   82   85  122                                             
CONECT   49   11   21                                                       
CONECT   50   12   22                                                       
CONECT   51   13   23                                                       
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   36                                                            
CONECT   74   42                                                            
CONECT   75   10   43                                                       
CONECT   76   16   42                                                       
CONECT   77   14   46                                                       
CONECT   78   15   47                                                       
CONECT   79   17   43                                                       
CONECT   80   19   44                                                       
CONECT   81   18   45                                                       
CONECT   82   20   48                                                       
CONECT   83   37   46                                                       
CONECT   84   38   47                                                       
CONECT   85   39   48                                                       
CONECT   86   40   44                                                       
CONECT   87   41   45                                                       
CONECT   88   14                                                            
CONECT   89   15                                                            
CONECT   90   16                                                            
CONECT   91   17                                                            
CONECT   92   18                                                            
CONECT   93   19                                                            
CONECT   94   20                                                            
CONECT   95   21                                                            
CONECT   96   22                                                            
CONECT   97   23                                                            
CONECT   98   24                                                            
CONECT   99   25                                                            
CONECT  100   26                                                            
CONECT  101   27                                                            
CONECT  102   28                                                            
CONECT  103   29                                                            
CONECT  104   30                                                            
CONECT  105   31                                                            
CONECT  106   32                                                            
CONECT  107   33                                                            
CONECT  108   34                                                            
CONECT  109   35                                                            
CONECT  110   36                                                            
CONECT  111   37                                                            
CONECT  112   38                                                            
CONECT  113   39                                                            
CONECT  114   40                                                            
CONECT  115   41                                                            
CONECT  116   42                                                            
CONECT  117   43                                                            
CONECT  118   44                                                            
CONECT  119   45                                                            
CONECT  120   46                                                            
CONECT  121   47                                                            
CONECT  122   48                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  256    0
END

View in JSmol

Synonyms

Value	Source
beta-D-Gal-(1->4)-beta-D-glcnac-(1->3)-[beta-D-gal-(1->4)-beta-D-glcnac-(1->6)]-beta-D-gal-(1->4)-beta-D-glcnac-(1->3)-beta-D-gal	ChEBI
beta-D-Galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose	ChEBI
b-D-Gal-(1->4)-b-D-glcnac-(1->3)-[b-D-gal-(1->4)-b-D-glcnac-(1->6)]-b-D-gal-(1->4)-b-D-glcnac-(1->3)-b-D-gal	Generator
Β-D-gal-(1->4)-β-D-glcnac-(1->3)-[β-D-gal-(1->4)-β-D-glcnac-(1->6)]-β-D-gal-(1->4)-β-D-glcnac-(1->3)-β-D-gal	Generator
b-D-Galactosyl-(1->4)-N-acetyl-b-D-glucosaminyl-(1->3)-[b-D-galactosyl-(1->4)-N-acetyl-b-D-glucosaminyl-(1->6)]-b-D-galactosyl-(1->4)-N-acetyl-b-D-glucosaminyl-(1->3)-b-D-galactose	Generator
Β-D-galactosyl-(1->4)-N-acetyl-β-D-glucosaminyl-(1->3)-[β-D-galactosyl-(1->4)-N-acetyl-β-D-glucosaminyl-(1->6)]-β-D-galactosyl-(1->4)-N-acetyl-β-D-glucosaminyl-(1->3)-β-D-galactose	Generator

Chemical Formula

C₄₈H₈₁N₃O₃₆

Average Mass

1276.1610 Da

Monoisotopic Mass

1275.45998 Da

IUPAC Name

N-[(2R,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-4-{[(2S,3R,4R,5S,6R)-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6S)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-6-{[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-3-yl]oxy}oxan-2-yl]methoxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]ethanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O)O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O[C@]3([H])O[C@]([H])(CO[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O[C@]5([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]5([H])O)[C@]([H])(O)[C@@]4([H])N=C(C)O)[C@]([H])(O)[C@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O[C@]5([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]5([H])O)[C@]([H])(O)[C@@]4([H])N=C(C)O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@@]1([H])O

InChI Identifier

InChI=1S/C48H81N3O36/c1-11(58)49-21-28(65)37(83-46-33(70)31(68)24(61)14(4-52)77-46)17(7-55)79-43(21)75-10-20-27(64)41(87-45-23(51-13(3)60)29(66)38(18(8-56)81-45)84-47-34(71)32(69)25(62)15(5-53)78-47)36(73)48(82-20)85-39-19(9-57)80-44(22(30(39)67)50-12(2)59)86-40-26(63)16(6-54)76-42(74)35(40)72/h14-48,52-57,61-74H,4-10H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40+,41+,42-,43-,44+,45+,46+,47+,48+/m1/s1

InChI Key

AMUWCSYEQMOUGI-BLWYTRGFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
N-acyl-alpha-hexosamine
Glycosyl compound
O-glycosyl compound
Oxane
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Polyol
Organopnictogen compound
Primary alcohol
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

glucosamine oligosaccharide (CHEBI:62503 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.3	ALOGPS
logP	-12	ChemAxon
logS	-0.63	ALOGPS
pKa (Strongest Acidic)	4.99	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	39	ChemAxon
Hydrogen Donor Count	23	ChemAxon
Polar Surface Area	622.36 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	265.27 m³·mol⁻¹	ChemAxon
Polarizability	122.06 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB013477

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53262362

PDB ID

Not Available

ChEBI ID

62503

Good Scents ID

Not Available

References

General References

Showing NP-Card for Savoury taste-enhancing peptide (NP0333958)

MOL for NP0333958 (Savoury taste-enhancing peptide)

3D MOL for NP0333958 (Savoury taste-enhancing peptide)

3D SDF for NP0333958 (Savoury taste-enhancing peptide)

3D-SDF for NP0333958 (Savoury taste-enhancing peptide)

PDB for NP0333958 (Savoury taste-enhancing peptide)

3D PDB for NP0333958 (Savoury taste-enhancing peptide)

SMILES for NP0333958 (Savoury taste-enhancing peptide)

INCHI for NP0333958 (Savoury taste-enhancing peptide)

Structure for NP0333958 (Savoury taste-enhancing peptide)

3D Structure for NP0333958 (Savoury taste-enhancing peptide)