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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:22:01 UTC

Update Date

2021-09-26 23:00:41 UTC

HMDB ID

HMDB0249663

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Carboxymethyl chitosan

Description

Carboxymethyl chitosan 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. Based on a literature review a significant number of articles have been published on Carboxymethyl chitosan. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carboxymethyl chitosan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carboxymethyl chitosan is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112108222D          

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M  END

HMDB0249663
     RDKit          3D
Carboxymethyl chitosan
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M  END


  Mrv1652309112108222D          

 37 39  0  0  0  0            999 V2000
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 34  1  0  0  0  0
 28 35  1  0  0  0  0
 27 36  1  0  0  0  0
  6 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249663

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1C(O)C(OC2OC(CO)C(O)C(O)C2N)C(CO)OC1OC1C(O)C(N)C(O)OC1CO

> <INCHI_IDENTIFIER>
InChI=1S/C20H37N3O14/c1-5(27)23-11-15(31)17(36-19-10(22)13(29)12(28)6(2-24)34-19)8(4-26)35-20(11)37-16-7(3-25)33-18(32)9(21)14(16)30/h6-20,24-26,28-32H,2-4,21-22H2,1H3,(H,23,27)

> <INCHI_KEY>
HGNQXZLWHDQLRE-UHFFFAOYSA-N

> <FORMULA>
C20H37N3O14

> <MOLECULAR_WEIGHT>
543.523

> <EXACT_MASS>
543.227552883

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.98335270926309

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-{[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl)acetamide

> <ALOGPS_LOGP>
-2.91

> <JCHEM_LOGP>
-6.976009296333334

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.278628083347915

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.606091701245207

> <JCHEM_PKA_STRONGEST_BASIC>
8.671568895638515

> <JCHEM_POLAR_SURFACE_AREA>
289.12999999999994

> <JCHEM_REFRACTIVITY>
115.16629999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-{[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249663
     RDKit          3D
Carboxymethyl chitosan
 74 76  0  0  0  0  0  0  0  0999 V2000
   -1.5637   -4.9825   -1.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349   -3.5388   -2.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869   -2.9444   -3.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699   -2.8150   -0.8451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582   -1.4084   -0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -0.5723    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784   -0.8473    0.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436    0.1581   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5424   -0.1739   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579   -1.5108   -1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4180   -1.6442   -2.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8090   -0.2380   -0.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1886    1.0395    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3387    0.8965    0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0814    1.6877    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6183    2.3083    2.1314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    0.5521    1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522    0.8780    2.3032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075   -0.6112    1.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913    0.2411    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    1.6680    1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176    1.7338    2.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170    0.0654   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639    0.0158    0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581    0.9143   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3267    0.3232   -1.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4378   -0.2369   -0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188   -1.2950    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3157   -1.8034    0.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2886    0.8298   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3697    0.5281    1.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309    2.1711   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    3.1346    0.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314    1.9267    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    3.2195    0.3131 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517   -1.3266   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -2.2169    0.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941   -5.2051   -2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198   -5.6182   -2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777   -5.2724   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376   -3.3415    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971   -1.0462   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    0.4925   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610    1.0936   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6511    0.5858   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427   -1.4833   -2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3868   -2.3627   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3619   -0.9951   -3.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4014    1.6173   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9731    1.6269    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4940    2.4064    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8066    2.5595    2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1163    1.5319    2.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7747   -0.2832    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517    0.6965    3.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547   -0.0647    2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382    2.2833    1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732    2.1167    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403    2.5005    3.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278    0.8270   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139    1.4744   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641   -0.6859   -1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061   -2.1164   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855   -0.8616    1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630   -2.2524    1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3081    0.9009   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6690    1.3038    1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4780    2.4031   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847    3.6172   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201    1.5237    1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674    3.8601    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    3.5851   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -1.6268   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771   -1.9168    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 23 36  1  0
 36 37  1  0
 36  5  1  0
 17  8  1  0
 34 25  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 25 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       9.336  -6.930   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      -1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   37                                                  
CONECT    7    6    8   25                                                  
CONECT    8    7    9   23                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17                                                            
CONECT   19   16                                                            
CONECT   20   15                                                            
CONECT   21   13   22                                                       
CONECT   22   21                                                            
CONECT   23    8   24                                                       
CONECT   24   23                                                            
CONECT   25    7   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   36                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   26                                                       
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34   29                                                            
CONECT   35   28                                                            
CONECT   36   27                                                            
CONECT   37    6                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

COMPND    HMDB0249663
HETATM    1  C1  UNL     1      -1.564  -4.983  -1.997  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.235  -3.539  -2.013  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.287  -2.944  -3.122  1.00  0.00           O  
HETATM    4  N1  UNL     1      -0.870  -2.815  -0.845  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.558  -1.408  -0.908  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.236  -0.572   0.122  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.578  -0.847   0.293  1.00  0.00           O  
HETATM    8  C5  UNL     1      -3.444   0.158  -0.001  1.00  0.00           C  
HETATM    9  C6  UNL     1      -4.542  -0.174  -0.960  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.358  -1.511  -1.640  1.00  0.00           C  
HETATM   11  O3  UNL     1      -5.418  -1.644  -2.567  1.00  0.00           O  
HETATM   12  O4  UNL     1      -5.809  -0.238  -0.334  1.00  0.00           O  
HETATM   13  C8  UNL     1      -6.189   1.040   0.112  1.00  0.00           C  
HETATM   14  O5  UNL     1      -7.339   0.897   0.869  1.00  0.00           O  
HETATM   15  C9  UNL     1      -5.081   1.688   0.940  1.00  0.00           C  
HETATM   16  N2  UNL     1      -5.618   2.308   2.131  1.00  0.00           N  
HETATM   17  C10 UNL     1      -4.136   0.552   1.315  1.00  0.00           C  
HETATM   18  O6  UNL     1      -3.252   0.878   2.303  1.00  0.00           O  
HETATM   19  O7  UNL     1      -0.507  -0.611   1.284  1.00  0.00           O  
HETATM   20  C11 UNL     1       0.591   0.241   1.189  1.00  0.00           C  
HETATM   21  C12 UNL     1       0.205   1.668   1.466  1.00  0.00           C  
HETATM   22  O8  UNL     1      -0.318   1.734   2.768  1.00  0.00           O  
HETATM   23  C13 UNL     1       1.317   0.065  -0.130  1.00  0.00           C  
HETATM   24  O9  UNL     1       2.664   0.016   0.151  1.00  0.00           O  
HETATM   25  C14 UNL     1       3.458   0.914  -0.536  1.00  0.00           C  
HETATM   26  O10 UNL     1       4.327   0.323  -1.414  1.00  0.00           O  
HETATM   27  C15 UNL     1       5.438  -0.237  -0.803  1.00  0.00           C  
HETATM   28  C16 UNL     1       5.119  -1.295   0.214  1.00  0.00           C  
HETATM   29  O11 UNL     1       6.316  -1.803   0.771  1.00  0.00           O  
HETATM   30  C17 UNL     1       6.289   0.830  -0.138  1.00  0.00           C  
HETATM   31  O12 UNL     1       6.370   0.528   1.215  1.00  0.00           O  
HETATM   32  C18 UNL     1       5.531   2.171  -0.214  1.00  0.00           C  
HETATM   33  O13 UNL     1       6.176   3.135   0.531  1.00  0.00           O  
HETATM   34  C19 UNL     1       4.131   1.927   0.296  1.00  0.00           C  
HETATM   35  N3  UNL     1       3.478   3.219   0.313  1.00  0.00           N  
HETATM   36  C20 UNL     1       0.952  -1.327  -0.618  1.00  0.00           C  
HETATM   37  O14 UNL     1       1.301  -2.217   0.396  1.00  0.00           O  
HETATM   38  H1  UNL     1      -2.494  -5.205  -2.576  1.00  0.00           H  
HETATM   39  H2  UNL     1      -0.720  -5.618  -2.349  1.00  0.00           H  
HETATM   40  H3  UNL     1      -1.778  -5.272  -0.948  1.00  0.00           H  
HETATM   41  H4  UNL     1      -0.838  -3.342   0.052  1.00  0.00           H  
HETATM   42  H5  UNL     1      -0.697  -1.046  -1.950  1.00  0.00           H  
HETATM   43  H6  UNL     1      -1.193   0.493  -0.251  1.00  0.00           H  
HETATM   44  H7  UNL     1      -2.961   1.094  -0.349  1.00  0.00           H  
HETATM   45  H8  UNL     1      -4.651   0.586  -1.764  1.00  0.00           H  
HETATM   46  H9  UNL     1      -3.443  -1.483  -2.268  1.00  0.00           H  
HETATM   47  H10 UNL     1      -4.387  -2.363  -0.960  1.00  0.00           H  
HETATM   48  H11 UNL     1      -5.362  -0.995  -3.284  1.00  0.00           H  
HETATM   49  H12 UNL     1      -6.401   1.617  -0.813  1.00  0.00           H  
HETATM   50  H13 UNL     1      -7.973   1.627   0.759  1.00  0.00           H  
HETATM   51  H14 UNL     1      -4.494   2.406   0.332  1.00  0.00           H  
HETATM   52  H15 UNL     1      -4.807   2.559   2.738  1.00  0.00           H  
HETATM   53  H16 UNL     1      -6.116   1.532   2.660  1.00  0.00           H  
HETATM   54  H17 UNL     1      -4.775  -0.283   1.688  1.00  0.00           H  
HETATM   55  H18 UNL     1      -3.652   0.697   3.192  1.00  0.00           H  
HETATM   56  H19 UNL     1       1.255  -0.065   2.049  1.00  0.00           H  
HETATM   57  H20 UNL     1       1.138   2.283   1.509  1.00  0.00           H  
HETATM   58  H21 UNL     1      -0.473   2.117   0.726  1.00  0.00           H  
HETATM   59  H22 UNL     1       0.040   2.501   3.281  1.00  0.00           H  
HETATM   60  H23 UNL     1       1.028   0.827  -0.855  1.00  0.00           H  
HETATM   61  H24 UNL     1       2.714   1.474  -1.190  1.00  0.00           H  
HETATM   62  H25 UNL     1       6.064  -0.686  -1.593  1.00  0.00           H  
HETATM   63  H26 UNL     1       4.506  -2.116  -0.157  1.00  0.00           H  
HETATM   64  H27 UNL     1       4.585  -0.862   1.109  1.00  0.00           H  
HETATM   65  H28 UNL     1       6.063  -2.252   1.615  1.00  0.00           H  
HETATM   66  H29 UNL     1       7.308   0.901  -0.528  1.00  0.00           H  
HETATM   67  H30 UNL     1       6.669   1.304   1.763  1.00  0.00           H  
HETATM   68  H31 UNL     1       5.478   2.403  -1.298  1.00  0.00           H  
HETATM   69  H32 UNL     1       6.785   3.617  -0.076  1.00  0.00           H  
HETATM   70  H33 UNL     1       4.220   1.524   1.345  1.00  0.00           H  
HETATM   71  H34 UNL     1       4.067   3.860   0.891  1.00  0.00           H  
HETATM   72  H35 UNL     1       3.433   3.585  -0.657  1.00  0.00           H  
HETATM   73  H36 UNL     1       1.460  -1.627  -1.528  1.00  0.00           H  
HETATM   74  H37 UNL     1       2.077  -1.917   0.915  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3    4
CONECT    4    5   41
CONECT    5    6   36   42
CONECT    6    7   19   43
CONECT    7    8
CONECT    8    9   17   44
CONECT    9   10   12   45
CONECT   10   11   46   47
CONECT   11   48
CONECT   12   13
CONECT   13   14   15   49
CONECT   14   50
CONECT   15   16   17   51
CONECT   16   52   53
CONECT   17   18   54
CONECT   18   55
CONECT   19   20
CONECT   20   21   23   56
CONECT   21   22   57   58
CONECT   22   59
CONECT   23   24   36   60
CONECT   24   25
CONECT   25   26   34   61
CONECT   26   27
CONECT   27   28   30   62
CONECT   28   29   63   64
CONECT   29   65
CONECT   30   31   32   66
CONECT   31   67
CONECT   32   33   34   68
CONECT   33   69
CONECT   34   35   70
CONECT   35   71   72
CONECT   36   37   73
CONECT   37   74
END

HMDB0249663
     RDKit          3D
Carboxymethyl chitosan
 74 76  0  0  0  0  0  0  0  0999 V2000
   -1.5637   -4.9825   -1.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349   -3.5388   -2.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869   -2.9444   -3.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699   -2.8150   -0.8451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582   -1.4084   -0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -0.5723    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784   -0.8473    0.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436    0.1581   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5424   -0.1739   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579   -1.5108   -1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4180   -1.6442   -2.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8090   -0.2380   -0.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1886    1.0395    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3387    0.8965    0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0814    1.6877    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6183    2.3083    2.1314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    0.5521    1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522    0.8780    2.3032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075   -0.6112    1.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913    0.2411    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    1.6680    1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176    1.7338    2.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170    0.0654   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639    0.0158    0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581    0.9143   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3267    0.3232   -1.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4378   -0.2369   -0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188   -1.2950    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3157   -1.8034    0.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2886    0.8298   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3697    0.5281    1.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309    2.1711   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    3.1346    0.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314    1.9267    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    3.2195    0.3131 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517   -1.3266   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -2.2169    0.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941   -5.2051   -2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198   -5.6182   -2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777   -5.2724   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376   -3.3415    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971   -1.0462   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    0.4925   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610    1.0936   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6511    0.5858   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427   -1.4833   -2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3868   -2.3627   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3619   -0.9951   -3.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4014    1.6173   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9731    1.6269    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4940    2.4064    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8066    2.5595    2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1163    1.5319    2.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7747   -0.2832    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517    0.6965    3.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547   -0.0647    2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382    2.2833    1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732    2.1167    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403    2.5005    3.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278    0.8270   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139    1.4744   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641   -0.6859   -1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061   -2.1164   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855   -0.8616    1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630   -2.2524    1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3081    0.9009   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6690    1.3038    1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4780    2.4031   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847    3.6172   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201    1.5237    1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674    3.8601    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    3.5851   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -1.6268   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771   -1.9168    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 23 36  1  0
 36 37  1  0
 36  5  1  0
 17  8  1  0
 34 25  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 25 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₇N₃O₁₄

Average Molecular Weight

543.523

Monoisotopic Molecular Weight

543.227552883

IUPAC Name

N-(5-{[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl)acetamide

Traditional Name

N-(5-{[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl)acetamide

CAS Registry Number

Not Available

SMILES

CC(=O)NC1C(O)C(OC2OC(CO)C(O)C(O)C2N)C(CO)OC1OC1C(O)C(N)C(O)OC1CO

InChI Identifier

InChI=1S/C20H37N3O14/c1-5(27)23-11-15(31)17(36-19-10(22)13(29)12(28)6(2-24)34-19)8(4-26)35-20(11)37-16-7(3-25)33-18(32)9(21)14(16)30/h6-20,24-26,28-32H,2-4,21-22H2,1H3,(H,23,27)

InChI Key

HGNQXZLWHDQLRE-UHFFFAOYSA-N

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
Aminoglycoside core
N-acyl-alpha-hexosamine
Glycosyl compound
O-glycosyl compound
Amino saccharide
Oxane
1,2-aminoalcohol
Secondary alcohol
Hemiacetal
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Acetal
Carboximidic acid
Organoheterocyclic compound
Oxacycle
Carboximidic acid derivative
Primary amine
Primary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen compound
Amine
Alcohol
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.9	ALOGPS
logP	-7	ChemAxon
logS	-0.5	ALOGPS
pKa (Strongest Acidic)	11.61	ChemAxon
pKa (Strongest Basic)	8.67	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	289.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	115.17 m³·mol⁻¹	ChemAxon
Polarizability	51.98 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	217.635	30932474
DeepCCS	[M-H]-	215.277	30932474
DeepCCS	[M-2H]-	248.335	30932474
DeepCCS	[M+Na]+	223.728	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carboxymethyl chitosan	CC(=O)NC1C(O)C(OC2OC(CO)C(O)C(O)C2N)C(CO)OC1OC1C(O)C(N)C(O)OC1CO	3697.4	Standard polar	33892256
Carboxymethyl chitosan	CC(=O)NC1C(O)C(OC2OC(CO)C(O)C(O)C2N)C(CO)OC1OC1C(O)C(N)C(O)OC1CO	3924.4	Standard non polar	33892256
Carboxymethyl chitosan	CC(=O)NC1C(O)C(OC2OC(CO)C(O)C(O)C2N)C(CO)OC1OC1C(O)C(N)C(O)OC1CO	4759.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Carboxymethyl chitosan,2TBDMS,isomer #43	CC(=O)NC1C(OC2C(CO)OC(O)C(N[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO)C(O)C(O)C2N)C1O	5055.6	Semi standard non polar	33892256
Carboxymethyl chitosan,2TBDMS,isomer #43	CC(=O)NC1C(OC2C(CO)OC(O)C(N[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO)C(O)C(O)C2N)C1O	4553.7	Standard non polar	33892256
Carboxymethyl chitosan,2TBDMS,isomer #43	CC(=O)NC1C(OC2C(CO)OC(O)C(N[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO)C(O)C(O)C2N)C1O	7691.8	Standard polar	33892256
Carboxymethyl chitosan,3TBDMS,isomer #101	CC(=O)NC1C(OC2C(CO)OC(O)C(N[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2N)C1O	5076.1	Semi standard non polar	33892256
Carboxymethyl chitosan,3TBDMS,isomer #101	CC(=O)NC1C(OC2C(CO)OC(O)C(N[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2N)C1O	4778.2	Standard non polar	33892256
Carboxymethyl chitosan,3TBDMS,isomer #101	CC(=O)NC1C(OC2C(CO)OC(O)C(N[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2N)C1O	7080.0	Standard polar	33892256
Carboxymethyl chitosan,3TBDMS,isomer #128	CC(=O)NC1C(OC2C(CO)OC(O)C(N[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2N)C1O	5041.2	Semi standard non polar	33892256
Carboxymethyl chitosan,3TBDMS,isomer #128	CC(=O)NC1C(OC2C(CO)OC(O)C(N[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2N)C1O	4812.3	Standard non polar	33892256
Carboxymethyl chitosan,3TBDMS,isomer #128	CC(=O)NC1C(OC2C(CO)OC(O)C(N[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2N)C1O	7008.9	Standard polar	33892256
Carboxymethyl chitosan,3TBDMS,isomer #148	CC(=O)NC1C(OC2C(CO)OC(O)C(N[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2N)C1O	4997.7	Semi standard non polar	33892256
Carboxymethyl chitosan,3TBDMS,isomer #148	CC(=O)NC1C(OC2C(CO)OC(O)C(N[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2N)C1O	4826.5	Standard non polar	33892256
Carboxymethyl chitosan,3TBDMS,isomer #148	CC(=O)NC1C(OC2C(CO)OC(O)C(N[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2N)C1O	7163.0	Standard polar	33892256
Carboxymethyl chitosan,3TBDMS,isomer #157	CC(=O)NC1C(OC2C(CO[Si](C)(C)C(C)(C)C)OC(O)C(N[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO)C(O)C(O)C2N)C1O	5002.0	Semi standard non polar	33892256
Carboxymethyl chitosan,3TBDMS,isomer #157	CC(=O)NC1C(OC2C(CO[Si](C)(C)C(C)(C)C)OC(O)C(N[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO)C(O)C(O)C2N)C1O	4826.2	Standard non polar	33892256
Carboxymethyl chitosan,3TBDMS,isomer #157	CC(=O)NC1C(OC2C(CO[Si](C)(C)C(C)(C)C)OC(O)C(N[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO)C(O)C(O)C2N)C1O	7151.2	Standard polar	33892256
Carboxymethyl chitosan,3TBDMS,isomer #160	CC(=O)NC1C(OC2C(CO)OC(O[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO)C(O)C(O)C2N)C1O	5025.1	Semi standard non polar	33892256
Carboxymethyl chitosan,3TBDMS,isomer #160	CC(=O)NC1C(OC2C(CO)OC(O[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO)C(O)C(O)C2N)C1O	4765.3	Standard non polar	33892256
Carboxymethyl chitosan,3TBDMS,isomer #160	CC(=O)NC1C(OC2C(CO)OC(O[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO)C(O)C(O)C2N)C1O	7014.5	Standard polar	33892256
Carboxymethyl chitosan,3TBDMS,isomer #163	CC(=O)NC1C(OC2C(CO)OC(O)C(N[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO)C(O)C(O)C2N[Si](C)(C)C(C)(C)C)C1O	5083.7	Semi standard non polar	33892256
Carboxymethyl chitosan,3TBDMS,isomer #163	CC(=O)NC1C(OC2C(CO)OC(O)C(N[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO)C(O)C(O)C2N[Si](C)(C)C(C)(C)C)C1O	4803.2	Standard non polar	33892256
Carboxymethyl chitosan,3TBDMS,isomer #163	CC(=O)NC1C(OC2C(CO)OC(O)C(N[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO)C(O)C(O)C2N[Si](C)(C)C(C)(C)C)C1O	6981.8	Standard polar	33892256
Carboxymethyl chitosan,3TBDMS,isomer #164	CC(=O)N(C1C(OC2C(CO)OC(O)C(N[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO)C(O)C(O)C2N)C1O)[Si](C)(C)C(C)(C)C	5099.3	Semi standard non polar	33892256
Carboxymethyl chitosan,3TBDMS,isomer #164	CC(=O)N(C1C(OC2C(CO)OC(O)C(N[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO)C(O)C(O)C2N)C1O)[Si](C)(C)C(C)(C)C	4794.5	Standard non polar	33892256
Carboxymethyl chitosan,3TBDMS,isomer #164	CC(=O)N(C1C(OC2C(CO)OC(O)C(N[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO)C(O)C(O)C2N)C1O)[Si](C)(C)C(C)(C)C	7100.4	Standard polar	33892256
Carboxymethyl chitosan,3TBDMS,isomer #165	CC(=O)NC1C(OC2C(CO)OC(O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO)C(O)C(O)C2N)C1O	5220.6	Semi standard non polar	33892256
Carboxymethyl chitosan,3TBDMS,isomer #165	CC(=O)NC1C(OC2C(CO)OC(O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO)C(O)C(O)C2N)C1O	4825.3	Standard non polar	33892256
Carboxymethyl chitosan,3TBDMS,isomer #165	CC(=O)NC1C(OC2C(CO)OC(O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO)C(O)C(O)C2N)C1O	7144.4	Standard polar	33892256
Carboxymethyl chitosan,3TBDMS,isomer #22	CC(=O)NC1C(OC2C(CO)OC(O)C(N[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO)C(O)C(O)C2N)C1O[Si](C)(C)C(C)(C)C	5038.1	Semi standard non polar	33892256
Carboxymethyl chitosan,3TBDMS,isomer #22	CC(=O)NC1C(OC2C(CO)OC(O)C(N[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO)C(O)C(O)C2N)C1O[Si](C)(C)C(C)(C)C	4766.5	Standard non polar	33892256
Carboxymethyl chitosan,3TBDMS,isomer #22	CC(=O)NC1C(OC2C(CO)OC(O)C(N[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO)C(O)C(O)C2N)C1O[Si](C)(C)C(C)(C)C	7026.1	Standard polar	33892256
Carboxymethyl chitosan,3TBDMS,isomer #66	CC(=O)NC1C(OC2C(CO)OC(O)C(N[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2N)C1O	4985.8	Semi standard non polar	33892256
Carboxymethyl chitosan,3TBDMS,isomer #66	CC(=O)NC1C(OC2C(CO)OC(O)C(N[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2N)C1O	4830.7	Standard non polar	33892256
Carboxymethyl chitosan,3TBDMS,isomer #66	CC(=O)NC1C(OC2C(CO)OC(O)C(N[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2N)C1O	7155.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxymethyl chitosan GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxymethyl chitosan GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxymethyl chitosan GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxymethyl chitosan GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxymethyl chitosan GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxymethyl chitosan GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxymethyl chitosan GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxymethyl chitosan GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxymethyl chitosan GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxymethyl chitosan GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxymethyl chitosan GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxymethyl chitosan GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxymethyl chitosan GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxymethyl chitosan GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxymethyl chitosan GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxymethyl chitosan GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxymethyl chitosan GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxymethyl chitosan GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxymethyl chitosan GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxymethyl chitosan GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxymethyl chitosan GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxymethyl chitosan GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxymethyl chitosan GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxymethyl chitosan GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxymethyl chitosan GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxymethyl chitosan 10V, Positive-QTOF	splash10-0006-0003090000-7b3ca7bbd96deba73bd7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxymethyl chitosan 20V, Positive-QTOF	splash10-002f-0302390000-90417fe6d577bad82c09	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxymethyl chitosan 40V, Positive-QTOF	splash10-00di-9303800000-c16e5e041ef57d8cbd30	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxymethyl chitosan 10V, Negative-QTOF	splash10-0006-1001590000-cd17566722d8c03563b3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxymethyl chitosan 20V, Negative-QTOF	splash10-0btc-8714490000-be79f2dac7956993e2be	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxymethyl chitosan 40V, Negative-QTOF	splash10-052o-9246200000-d45c6c56cf4a6c38b983	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

118797615

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Carboxymethyl chitosan (HMDB0249663)

MOL for HMDB0249663 (Carboxymethyl chitosan)

3D MOL for HMDB0249663 (Carboxymethyl chitosan)

3D SDF for HMDB0249663 (Carboxymethyl chitosan)

3D-SDF for HMDB0249663 (Carboxymethyl chitosan)

PDB for HMDB0249663 (Carboxymethyl chitosan)

3D PDB for HMDB0249663 (Carboxymethyl chitosan)

SMILES for HMDB0249663 (Carboxymethyl chitosan)

INCHI for HMDB0249663 (Carboxymethyl chitosan)

Structure for HMDB0249663 (Carboxymethyl chitosan)

3D Structure for HMDB0249663 (Carboxymethyl chitosan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra