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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:57:18 UTC

Update Date

2021-09-26 22:56:18 UTC

HMDB ID

HMDB0246931

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Methyl-umbelliferyl-N-acetyl-chitobiose

Description

4-Methyl-umbelliferyl-N-acetyl-chitobiose belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. Based on a literature review very few articles have been published on 4-Methyl-umbelliferyl-N-acetyl-chitobiose. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-methyl-umbelliferyl-n-acetyl-chitobiose is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Methyl-umbelliferyl-N-acetyl-chitobiose 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


  Mrv1652309112101572D          

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 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END

HMDB0246931
     RDKit          3D
4-Methyl-umbelliferyl-N-acetyl-chitobiose
 75 78  0  0  0  0  0  0  0  0999 V2000
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 41 75  1  0
M  END


  Mrv1652309112101572D          

 41 44  0  0  0  0            999 V2000
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    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 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
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 25 32  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 16 37  1  0  0  0  0
 15 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246931

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1C(O)C(O)C(CO)OC1OC1C(O)C(NC(C)=O)C(OC2=CC3=C(C=C2)C(C)=CC(=O)O3)OC1CO

> <INCHI_IDENTIFIER>
InChI=1S/C26H34N2O13/c1-10-6-18(33)38-15-7-13(4-5-14(10)15)37-25-20(28-12(3)32)23(36)24(17(9-30)40-25)41-26-19(27-11(2)31)22(35)21(34)16(8-29)39-26/h4-7,16-17,19-26,29-30,34-36H,8-9H2,1-3H3,(H,27,31)(H,28,32)

> <INCHI_KEY>
UPSFMJHZUCSEHU-UHFFFAOYSA-N

> <FORMULA>
C26H34N2O13

> <MOLECULAR_WEIGHT>
582.559

> <EXACT_MASS>
582.206089163

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
57.20607568808274

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl)acetamide

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-2.835785227666665

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.245657929390147

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.748206110737673

> <JCHEM_PKA_STRONGEST_BASIC>
-1.572946836293451

> <JCHEM_POLAR_SURFACE_AREA>
222.57

> <JCHEM_REFRACTIVITY>
134.57179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-3-yl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246931
     RDKit          3D
4-Methyl-umbelliferyl-N-acetyl-chitobiose
 75 78  0  0  0  0  0  0  0  0999 V2000
   -5.2700    2.8912    4.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4723    1.8001    3.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373    1.2003    4.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6483    1.4373    2.2320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8948    0.3708    1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046    0.8827    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332   -0.1703   -0.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520    0.0299   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162   -0.0728   -1.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772   -1.0971   -2.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -2.3990   -2.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977   -0.1823   -1.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719   -0.6117   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598    0.4998   -0.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932    0.6784   -0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2061    1.8910   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386    2.1974   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272    1.2927   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7825    1.6186   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674    2.9227   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6483    0.6948   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0981   -0.4917   -1.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8910   -1.3353   -2.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -0.7702   -1.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631    0.0774   -1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -0.2101   -1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494   -1.2343    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -2.6487    0.2702 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -3.2528    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -4.7070    1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222   -2.5626    2.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049   -1.1173    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193   -0.9776    1.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035    1.5351   -0.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8695    0.6919   -1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1823    1.4186   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9908    2.5848   -2.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1285   -0.5991   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4503   -1.0584   -0.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8469   -0.6722    1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947   -1.9598    1.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0756    3.8122    3.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3623    2.7143    4.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9379    3.1353    5.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3318    1.9268    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696   -0.0881    2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541    1.6448    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712    1.0084    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459    0.9177   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574   -0.9835   -3.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531   -0.9130   -2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740   -2.9702   -2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706   -1.3423   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441    2.6517    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9037    3.1534   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2785    2.9872    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069    3.0597   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6395    3.7302   -0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065    0.8928   -1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2553   -1.1679   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -0.8231    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325   -3.2181   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136   -4.9125    0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738   -5.0460    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778   -5.3067    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120   -2.0579    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240   -1.7303    2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4482    0.5372   -2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9003    0.8038   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6593    1.7478   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6728    3.2713   -1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5037   -1.3866   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4648   -2.0403   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8291   -0.5928    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070   -2.0003    1.3549 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
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 13 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 27 32  1  0
 32 33  1  0
  6 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  5  1  0
 32  8  1  0
 26 15  1  0
 25 18  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 13 53  1  0
 16 54  1  0
 17 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 32 66  1  0
 33 67  1  0
 35 68  1  0
 36 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  0
 40 74  1  0
 41 75  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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668 -11.550   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       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0       5.335 -12.320   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0       8.002  -4.620   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   38                                                  
CONECT   16   15   17   37                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   33                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   26                                                            
CONECT   32   25                                                            
CONECT   33   24   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   16                                                            
CONECT   38   15   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0246931
HETATM    1  C1  UNL     1      -5.270   2.891   4.163  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.472   1.800   3.574  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.637   1.200   4.280  1.00  0.00           O  
HETATM    4  N1  UNL     1      -4.648   1.437   2.232  1.00  0.00           N  
HETATM    5  C3  UNL     1      -3.895   0.371   1.586  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.105   0.883   0.411  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.433  -0.170  -0.175  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.052   0.030  -0.210  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.616  -0.073  -1.649  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.477  -1.097  -2.350  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.193  -2.399  -2.029  1.00  0.00           O  
HETATM   12  O4  UNL     1       0.698  -0.182  -1.889  1.00  0.00           O  
HETATM   13  C8  UNL     1       1.572  -0.612  -0.965  1.00  0.00           C  
HETATM   14  O5  UNL     1       2.360   0.500  -0.589  1.00  0.00           O  
HETATM   15  C9  UNL     1       3.693   0.678  -0.732  1.00  0.00           C  
HETATM   16  C10 UNL     1       4.206   1.891  -0.283  1.00  0.00           C  
HETATM   17  C11 UNL     1       5.539   2.197  -0.369  1.00  0.00           C  
HETATM   18  C12 UNL     1       6.427   1.293  -0.914  1.00  0.00           C  
HETATM   19  C13 UNL     1       7.783   1.619  -0.995  1.00  0.00           C  
HETATM   20  C14 UNL     1       8.267   2.923  -0.505  1.00  0.00           C  
HETATM   21  C15 UNL     1       8.648   0.695  -1.545  1.00  0.00           C  
HETATM   22  C16 UNL     1       8.098  -0.492  -1.976  1.00  0.00           C  
HETATM   23  O6  UNL     1       8.891  -1.335  -2.479  1.00  0.00           O  
HETATM   24  O7  UNL     1       6.807  -0.770  -1.885  1.00  0.00           O  
HETATM   25  C17 UNL     1       5.963   0.077  -1.372  1.00  0.00           C  
HETATM   26  C18 UNL     1       4.596  -0.210  -1.272  1.00  0.00           C  
HETATM   27  C19 UNL     1       1.049  -1.234   0.289  1.00  0.00           C  
HETATM   28  N2  UNL     1       1.389  -2.649   0.270  1.00  0.00           N  
HETATM   29  C20 UNL     1       2.266  -3.253   1.178  1.00  0.00           C  
HETATM   30  C21 UNL     1       2.568  -4.707   1.105  1.00  0.00           C  
HETATM   31  O8  UNL     1       2.822  -2.563   2.088  1.00  0.00           O  
HETATM   32  C22 UNL     1      -0.405  -1.117   0.528  1.00  0.00           C  
HETATM   33  O9  UNL     1      -0.619  -0.978   1.914  1.00  0.00           O  
HETATM   34  O10 UNL     1      -4.003   1.535  -0.418  1.00  0.00           O  
HETATM   35  C23 UNL     1      -4.870   0.692  -1.066  1.00  0.00           C  
HETATM   36  C24 UNL     1      -6.182   1.419  -1.270  1.00  0.00           C  
HETATM   37  O11 UNL     1      -5.991   2.585  -2.044  1.00  0.00           O  
HETATM   38  C25 UNL     1      -5.128  -0.599  -0.379  1.00  0.00           C  
HETATM   39  O12 UNL     1      -6.450  -1.058  -0.596  1.00  0.00           O  
HETATM   40  C26 UNL     1      -4.847  -0.672   1.066  1.00  0.00           C  
HETATM   41  O13 UNL     1      -4.395  -1.960   1.381  1.00  0.00           O  
HETATM   42  H1  UNL     1      -5.076   3.812   3.563  1.00  0.00           H  
HETATM   43  H2  UNL     1      -6.362   2.714   4.132  1.00  0.00           H  
HETATM   44  H3  UNL     1      -4.938   3.135   5.202  1.00  0.00           H  
HETATM   45  H4  UNL     1      -5.332   1.927   1.648  1.00  0.00           H  
HETATM   46  H5  UNL     1      -3.170  -0.088   2.295  1.00  0.00           H  
HETATM   47  H6  UNL     1      -2.354   1.645   0.726  1.00  0.00           H  
HETATM   48  H7  UNL     1      -0.771   1.008   0.239  1.00  0.00           H  
HETATM   49  H8  UNL     1      -0.946   0.918  -2.108  1.00  0.00           H  
HETATM   50  H9  UNL     1      -1.357  -0.984  -3.469  1.00  0.00           H  
HETATM   51  H10 UNL     1      -2.553  -0.913  -2.173  1.00  0.00           H  
HETATM   52  H11 UNL     1      -1.474  -2.970  -2.793  1.00  0.00           H  
HETATM   53  H12 UNL     1       2.271  -1.342  -1.475  1.00  0.00           H  
HETATM   54  H13 UNL     1       3.544   2.652   0.161  1.00  0.00           H  
HETATM   55  H14 UNL     1       5.904   3.153  -0.009  1.00  0.00           H  
HETATM   56  H15 UNL     1       8.279   2.987   0.603  1.00  0.00           H  
HETATM   57  H16 UNL     1       9.307   3.060  -0.861  1.00  0.00           H  
HETATM   58  H17 UNL     1       7.639   3.730  -0.950  1.00  0.00           H  
HETATM   59  H18 UNL     1       9.706   0.893  -1.633  1.00  0.00           H  
HETATM   60  H19 UNL     1       4.255  -1.168  -1.637  1.00  0.00           H  
HETATM   61  H20 UNL     1       1.598  -0.823   1.190  1.00  0.00           H  
HETATM   62  H21 UNL     1       0.932  -3.218  -0.480  1.00  0.00           H  
HETATM   63  H22 UNL     1       3.414  -4.913   0.391  1.00  0.00           H  
HETATM   64  H23 UNL     1       2.874  -5.046   2.122  1.00  0.00           H  
HETATM   65  H24 UNL     1       1.678  -5.307   0.837  1.00  0.00           H  
HETATM   66  H25 UNL     1      -0.912  -2.058   0.248  1.00  0.00           H  
HETATM   67  H26 UNL     1      -0.224  -1.730   2.392  1.00  0.00           H  
HETATM   68  H27 UNL     1      -4.448   0.537  -2.103  1.00  0.00           H  
HETATM   69  H28 UNL     1      -6.900   0.804  -1.853  1.00  0.00           H  
HETATM   70  H29 UNL     1      -6.659   1.748  -0.328  1.00  0.00           H  
HETATM   71  H30 UNL     1      -6.673   3.271  -1.817  1.00  0.00           H  
HETATM   72  H31 UNL     1      -4.504  -1.387  -0.897  1.00  0.00           H  
HETATM   73  H32 UNL     1      -6.465  -2.040  -0.555  1.00  0.00           H  
HETATM   74  H33 UNL     1      -5.829  -0.593   1.627  1.00  0.00           H  
HETATM   75  H34 UNL     1      -3.407  -2.000   1.355  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    3    4
CONECT    4    5   45
CONECT    5    6   40   46
CONECT    6    7   34   47
CONECT    7    8
CONECT    8    9   32   48
CONECT    9   10   12   49
CONECT   10   11   50   51
CONECT   11   52
CONECT   12   13
CONECT   13   14   27   53
CONECT   14   15
CONECT   15   16   16   26
CONECT   16   17   54
CONECT   17   18   18   55
CONECT   18   19   25
CONECT   19   20   21   21
CONECT   20   56   57   58
CONECT   21   22   59
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   26
CONECT   26   60
CONECT   27   28   32   61
CONECT   28   29   62
CONECT   29   30   31   31
CONECT   30   63   64   65
CONECT   32   33   66
CONECT   33   67
CONECT   34   35
CONECT   35   36   38   68
CONECT   36   37   69   70
CONECT   37   71
CONECT   38   39   40   72
CONECT   39   73
CONECT   40   41   74
CONECT   41   75
END

HMDB0246931
     RDKit          3D
4-Methyl-umbelliferyl-N-acetyl-chitobiose
 75 78  0  0  0  0  0  0  0  0999 V2000
   -5.2700    2.8912    4.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4723    1.8001    3.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373    1.2003    4.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6483    1.4373    2.2320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8948    0.3708    1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046    0.8827    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332   -0.1703   -0.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520    0.0299   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162   -0.0728   -1.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772   -1.0971   -2.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -2.3990   -2.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977   -0.1823   -1.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719   -0.6117   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598    0.4998   -0.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932    0.6784   -0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2061    1.8910   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386    2.1974   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272    1.2927   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7825    1.6186   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674    2.9227   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6483    0.6948   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0981   -0.4917   -1.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8910   -1.3353   -2.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -0.7702   -1.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631    0.0774   -1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -0.2101   -1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494   -1.2343    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -2.6487    0.2702 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -3.2528    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -4.7070    1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222   -2.5626    2.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049   -1.1173    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193   -0.9776    1.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035    1.5351   -0.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8695    0.6919   -1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1823    1.4186   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9908    2.5848   -2.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1285   -0.5991   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4503   -1.0584   -0.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8469   -0.6722    1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947   -1.9598    1.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0756    3.8122    3.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3623    2.7143    4.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9379    3.1353    5.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3318    1.9268    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696   -0.0881    2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541    1.6448    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712    1.0084    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459    0.9177   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574   -0.9835   -3.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531   -0.9130   -2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740   -2.9702   -2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706   -1.3423   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441    2.6517    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9037    3.1534   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2785    2.9872    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069    3.0597   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6395    3.7302   -0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065    0.8928   -1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2553   -1.1679   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -0.8231    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325   -3.2181   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136   -4.9125    0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738   -5.0460    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778   -5.3067    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120   -2.0579    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240   -1.7303    2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4482    0.5372   -2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9003    0.8038   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6593    1.7478   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6728    3.2713   -1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5037   -1.3866   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4648   -2.0403   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8291   -0.5928    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070   -2.0003    1.3549 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
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 13 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 27 32  1  0
 32 33  1  0
  6 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  5  1  0
 32  8  1  0
 26 15  1  0
 25 18  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 13 53  1  0
 16 54  1  0
 17 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 32 66  1  0
 33 67  1  0
 35 68  1  0
 36 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  0
 40 74  1  0
 41 75  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₃₄N₂O₁₃

Average Molecular Weight

582.559

Monoisotopic Molecular Weight

582.206089163

IUPAC Name

N-(5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl)acetamide

Traditional Name

N-(5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-3-yl)acetamide

CAS Registry Number

Not Available

SMILES

CC(=O)NC1C(O)C(O)C(CO)OC1OC1C(O)C(NC(C)=O)C(OC2=CC3=C(C=C2)C(C)=CC(=O)O3)OC1CO

InChI Identifier

InChI=1S/C26H34N2O13/c1-10-6-18(33)38-15-7-13(4-5-14(10)15)37-25-20(28-12(3)32)23(36)24(17(9-30)40-25)41-26-19(27-11(2)31)22(35)21(34)16(8-29)39-26/h4-7,16-17,19-26,29-30,34-36H,8-9H2,1-3H3,(H,27,31)(H,28,32)

InChI Key

UPSFMJHZUCSEHU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Coumarin glycosides

Direct Parent

Coumarin glycosides

Alternative Parents

Substituents

Coumarin-7-o-glycoside
Coumarin o-glycoside
N-acyl-alpha-hexosamine
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Pyranone
Oxane
Pyran
Benzenoid
Acetamide
Heteroaromatic compound
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Lactone
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Oxacycle
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	-0.81	ALOGPS
logP	-2.8	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	222.57 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	134.57 m³·mol⁻¹	ChemAxon
Polarizability	57.21 Å³	ChemAxon
Number of Rings	4	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]+	222.385	30932474
DeepCCS	[M-H]-	219.989	30932474
DeepCCS	[M-2H]-	252.874	30932474
DeepCCS	[M+Na]+	228.525	30932474
AllCCS	[M+H]+	228.4	32859911
AllCCS	[M+H-H2O]+	227.2	32859911
AllCCS	[M+NH4]+	229.4	32859911
AllCCS	[M+Na]+	229.7	32859911
AllCCS	[M-H]-	220.3	32859911
AllCCS	[M+Na-2H]-	222.2	32859911
AllCCS	[M+HCOO]-	224.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Methyl-umbelliferyl-N-acetyl-chitobiose	CC(=O)NC1C(O)C(O)C(CO)OC1OC1C(O)C(NC(C)=O)C(OC2=CC3=C(C=C2)C(C)=CC(=O)O3)OC1CO	5131.9	Standard polar	33892256
4-Methyl-umbelliferyl-N-acetyl-chitobiose	CC(=O)NC1C(O)C(O)C(CO)OC1OC1C(O)C(NC(C)=O)C(OC2=CC3=C(C=C2)C(C)=CC(=O)O3)OC1CO	4075.1	Standard non polar	33892256
4-Methyl-umbelliferyl-N-acetyl-chitobiose	CC(=O)NC1C(O)C(O)C(CO)OC1OC1C(O)C(NC(C)=O)C(OC2=CC3=C(C=C2)C(C)=CC(=O)O3)OC1CO	5410.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Methyl-umbelliferyl-N-acetyl-chitobiose,4TMS,isomer #19	CC(=O)N(C1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2N(C(C)=O)[Si](C)(C)C)C1O)[Si](C)(C)C	4473.6	Semi standard non polar	33892256
4-Methyl-umbelliferyl-N-acetyl-chitobiose,4TMS,isomer #19	CC(=O)N(C1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2N(C(C)=O)[Si](C)(C)C)C1O)[Si](C)(C)C	4398.1	Standard non polar	33892256
4-Methyl-umbelliferyl-N-acetyl-chitobiose,4TMS,isomer #19	CC(=O)N(C1C(OC2=CC=C3C(C)=CC(=O)OC3=C2)OC(CO)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2N(C(C)=O)[Si](C)(C)C)C1O)[Si](C)(C)C	5991.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-umbelliferyl-N-acetyl-chitobiose GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-umbelliferyl-N-acetyl-chitobiose GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-umbelliferyl-N-acetyl-chitobiose GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-umbelliferyl-N-acetyl-chitobiose GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-umbelliferyl-N-acetyl-chitobiose GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-umbelliferyl-N-acetyl-chitobiose GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-umbelliferyl-N-acetyl-chitobiose GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-umbelliferyl-N-acetyl-chitobiose GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-umbelliferyl-N-acetyl-chitobiose GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-umbelliferyl-N-acetyl-chitobiose GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-umbelliferyl-N-acetyl-chitobiose GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-umbelliferyl-N-acetyl-chitobiose GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-umbelliferyl-N-acetyl-chitobiose GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-umbelliferyl-N-acetyl-chitobiose GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-umbelliferyl-N-acetyl-chitobiose GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-umbelliferyl-N-acetyl-chitobiose GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-umbelliferyl-N-acetyl-chitobiose GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-umbelliferyl-N-acetyl-chitobiose GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-umbelliferyl-N-acetyl-chitobiose GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-umbelliferyl-N-acetyl-chitobiose GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-umbelliferyl-N-acetyl-chitobiose GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-umbelliferyl-N-acetyl-chitobiose GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-umbelliferyl-N-acetyl-chitobiose GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-umbelliferyl-N-acetyl-chitobiose GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-umbelliferyl-N-acetyl-chitobiose GC-MS (TMS_2_18) - 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 - 4-Methyl-umbelliferyl-N-acetyl-chitobiose 10V, Positive-QTOF	splash10-009x-0500090000-8515963846cc66a3af9e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-umbelliferyl-N-acetyl-chitobiose 20V, Positive-QTOF	splash10-010u-0510390000-7fefe9419e01cfffe3c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-umbelliferyl-N-acetyl-chitobiose 40V, Positive-QTOF	splash10-08fr-9672430000-4e9e8474d43a2b434513	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-umbelliferyl-N-acetyl-chitobiose 10V, Negative-QTOF	splash10-003r-0310290000-13a58415371bc43bf3d7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-umbelliferyl-N-acetyl-chitobiose 20V, Negative-QTOF	splash10-004i-0501910000-b40223182fbf06c23bb8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-umbelliferyl-N-acetyl-chitobiose 40V, Negative-QTOF	splash10-005c-5900000000-00a4c2700da0d9bd7702	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	¹³C NMR Spectrum (1D, 1000 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	¹H NMR Spectrum (1D, 200 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, 300 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	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	¹H NMR Spectrum (1D, 600 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	¹³C NMR Spectrum (1D, 700 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	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	¹³C NMR Spectrum (1D, 900 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

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

3396629

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4185783

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 4-Methyl-umbelliferyl-N-acetyl-chitobiose (HMDB0246931)

MOL for HMDB0246931 (4-Methyl-umbelliferyl-N-acetyl-chitobiose)

3D MOL for HMDB0246931 (4-Methyl-umbelliferyl-N-acetyl-chitobiose)

3D SDF for HMDB0246931 (4-Methyl-umbelliferyl-N-acetyl-chitobiose)

3D-SDF for HMDB0246931 (4-Methyl-umbelliferyl-N-acetyl-chitobiose)

PDB for HMDB0246931 (4-Methyl-umbelliferyl-N-acetyl-chitobiose)

3D PDB for HMDB0246931 (4-Methyl-umbelliferyl-N-acetyl-chitobiose)

SMILES for HMDB0246931 (4-Methyl-umbelliferyl-N-acetyl-chitobiose)

INCHI for HMDB0246931 (4-Methyl-umbelliferyl-N-acetyl-chitobiose)

Structure for HMDB0246931 (4-Methyl-umbelliferyl-N-acetyl-chitobiose)

3D Structure for HMDB0246931 (4-Methyl-umbelliferyl-N-acetyl-chitobiose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra