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Showing metabocard for Scopoletin (HMDB0034344)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:09:38 UTC
Update Date2023-02-21 17:24:11 UTC
HMDB IDHMDB0034344
Secondary Accession Numbers
  • HMDB34344
Metabolite Identification
Common NameScopoletin
DescriptionScopoletin, also known as 6-methylesculetin, belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. Scopoletin exists in all living organisms, ranging from bacteria to humans. Scopoletin is found, on average, in the highest concentration within a few different foods, such as anises (Pimpinella anisum), andean blackberries (Rubus glaucus), and blackberries (Rubus) and in a lower concentration in tropical highland blackberries (Rubus adenotrichos), oats (Avena sativa), and sherry. Scopoletin has also been detected, but not quantified in, several different foods, such as grass peas (Lathyrus sativus), lantern fruits (Physalis alkekengi), pita bread, sweet cherries (Prunus avium), and pepper (capsicum). This could make scopoletin a potential biomarker for the consumption of these foods. Scopoletin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Scopoletin.
Structure
Data?1677000251
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034344 (Scopoletin)

Scopoletin
  Mrv1652309042000382D          

 14 15  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
M  END
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3D MOL for HMDB0034344 (Scopoletin)

HMDB0034344
     RDKit          3D
Scopoletin
 22 23  0  0  0  0  0  0  0  0999 V2000
    3.1571    0.3060   -1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445    0.1261   -0.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120    0.0281    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952    0.1025   -0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350    0.0063   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528    0.0810   -1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747   -0.0189   -0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434   -0.1942    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6675   -0.2815    0.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -0.2603    1.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972   -0.1695    0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794   -0.2423    1.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549   -0.1475    1.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650   -0.2267    2.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115   -0.3810   -2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444    0.1291   -1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827    1.3764   -1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    0.2394   -1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060    0.2181   -2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9468    0.0428   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182   -0.3785    2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9112   -0.3556    3.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13  3  1  0
 11  5  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
 12 21  1  0
 14 22  1  0
M  END
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3D SDF for HMDB0034344 (Scopoletin)

Scopoletin
  Mrv1652309042000382D          

 14 15  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034344

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C2OC(=O)C=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3

> <INCHI_KEY>
RODXRVNMMDRFIK-UHFFFAOYSA-N

> <FORMULA>
C10H8O4

> <MOLECULAR_WEIGHT>
192.17

> <EXACT_MASS>
192.042258738

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
18.309998775137817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-6-methoxy-2H-chromen-2-one

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.3221230279999998

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.263751612912468

> <JCHEM_PKA_STRONGEST_BASIC>
-4.882342454181455

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
49.99270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
scopoletin

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0034344 (Scopoletin)

HMDB0034344
     RDKit          3D
Scopoletin
 22 23  0  0  0  0  0  0  0  0999 V2000
    3.1571    0.3060   -1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445    0.1261   -0.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120    0.0281    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952    0.1025   -0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350    0.0063   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528    0.0810   -1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747   -0.0189   -0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434   -0.1942    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6675   -0.2815    0.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -0.2603    1.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972   -0.1695    0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794   -0.2423    1.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549   -0.1475    1.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650   -0.2267    2.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115   -0.3810   -2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444    0.1291   -1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827    1.3764   -1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    0.2394   -1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060    0.2181   -2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9468    0.0428   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182   -0.3785    2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9112   -0.3556    3.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13  3  1  0
 11  5  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
 12 21  1  0
 14 22  1  0
M  END
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PDB for HMDB0034344 (Scopoletin)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Scopoletin                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13    3                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0034344 (Scopoletin)

COMPND    HMDB0034344
HETATM    1  C1  UNL     1       3.157   0.306  -1.492  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.845   0.126  -0.123  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.512   0.028   0.243  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.495   0.102  -0.697  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.835   0.006  -0.346  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.853   0.081  -1.289  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.175  -0.019  -0.904  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.443  -0.194   0.442  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.668  -0.282   0.756  1.00  0.00           O  
HETATM   10  O3  UNL     1      -2.468  -0.260   1.300  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.197  -0.170   0.974  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.179  -0.242   1.902  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.155  -0.148   1.563  1.00  0.00           C  
HETATM   14  O4  UNL     1       2.165  -0.227   2.540  1.00  0.00           O  
HETATM   15  H1  UNL     1       2.611  -0.381  -2.153  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.244   0.129  -1.687  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.983   1.376  -1.740  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.711   0.239  -1.747  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.606   0.218  -2.330  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.947   0.043  -1.661  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.418  -0.379   2.938  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.911  -0.356   3.511  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   18
CONECT    5    6   11   11
CONECT    6    7    7   19
CONECT    7    8   20
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12
CONECT   12   13   13   21
CONECT   13   14
CONECT   14   22
END
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SMILES for HMDB0034344 (Scopoletin)

COC1=C(O)C=C2OC(=O)C=CC2=C1
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INCHI for HMDB0034344 (Scopoletin)

InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
6-Methoxy-7-hydroxycoumarinChEBI
6-MethylesculetinChEBI
6-O-MethylesculetinChEBI
7-Hydroxy-6-methoxy-2H-1-benzopyran-2-oneChEBI
7-Hydroxy-6-methoxycoumarinChEBI
7-Hydroxy-6-methoxy-2H-chromen-2-oneKegg
2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy- (9ci)HMDB
6-MethoxyumbelliferoneHMDB
7-Hydroxy-5-methoxycoumarinHMDB
7-Hydroxy-6-methoxy-coumarinHMDB
Acid, chrysotropicHMDB, MeSH
Acid, gelseminicHMDB, MeSH
Aesculetin 6-methyl etherHMDB
b-MethylaesculetinHMDB
Baogongteng bHMDB
beta -MethylesculetinHMDB
beta-MethylesculetinHMDB
BuxuletinHMDB
Chrysatropic acidHMDB
Chrysotropic acidHMDB, MeSH
EscopoletinHMDB
Esculetin 6-methyl etherHMDB
Esculetin-6-methyl etherHMDB
Gelseminic acidHMDB, MeSH
MethylesculetinHMDB, MeSH
MurrayetinHMDB
ScopoletineHMDB
ScopoletolHMDB
Chemical FormulaC10H8O4
Average Molecular Weight192.17
Monoisotopic Molecular Weight192.042258738
IUPAC Name7-hydroxy-6-methoxy-2H-chromen-2-one
Traditional Namescopoletin
CAS Registry Number92-61-5
SMILES
COC1=C(O)C=C2OC(=O)C=CC2=C1
InChI Identifier
InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
InChI KeyRODXRVNMMDRFIK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassHydroxycoumarins
Direct Parent7-hydroxycoumarins
Alternative Parents
Substituents
  • 7-hydroxycoumarin
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point204 °CNot Available
Boiling Point410.80 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-1.880 (est)The Good Scents Company Information System
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available133.603http://allccs.zhulab.cn/database/detail?ID=AllCCS00001473
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.35 g/LALOGPS
logP1.65ALOGPS
logP1.32ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)8.26ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity49.99 m³·mol⁻¹ChemAxon
Polarizability18.31 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+142.56831661259
DarkChem[M-H]-142.23131661259
DeepCCS[M+H]+143.8230932474
DeepCCS[M-H]-141.46230932474
DeepCCS[M-2H]-176.09930932474
DeepCCS[M+Na]+151.54530932474
AllCCS[M+H]+139.832859911
AllCCS[M+H-H2O]+135.432859911
AllCCS[M+NH4]+143.932859911
AllCCS[M+Na]+145.132859911
AllCCS[M-H]-139.832859911
AllCCS[M+Na-2H]-139.932859911
AllCCS[M+HCOO]-140.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.37 minutes32390414
Predicted by Siyang on May 30, 202211.1266 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.25 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid28.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1455.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid367.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid136.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid211.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid91.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid446.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid447.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)114.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid876.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid327.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1187.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid284.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid305.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate438.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA319.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water109.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ScopoletinCOC1=C(O)C=C2OC(=O)C=CC2=C12996.9Standard polar33892256
ScopoletinCOC1=C(O)C=C2OC(=O)C=CC2=C11874.9Standard non polar33892256
ScopoletinCOC1=C(O)C=C2OC(=O)C=CC2=C11965.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Scopoletin,1TMS,isomer #1COC1=CC2=C(C=C1O[Si](C)(C)C)OC(=O)C=C22095.0Semi standard non polar33892256
Scopoletin,1TBDMS,isomer #1COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC(=O)C=C22348.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Scopoletin GC-MS (1 TMS)splash10-053r-2490000000-c200887014ff29ef3a8f2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Scopoletin GC-MS (Non-derivatized)splash10-053r-2490000000-c200887014ff29ef3a8f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Scopoletin GC-EI-TOF (Non-derivatized)splash10-053r-1490000000-2146bc4f0afceba80b062017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Scopoletin GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dj-0900000000-46efa588a7f66072d2942017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Scopoletin GC-MS (1 TMS) - 70eV, Positivesplash10-00di-2290000000-2215044fdc455cf398612017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Scopoletin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-002f-4900000000-b5bdf737b69c5cd7c5aa2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Scopoletin ESI-TOF 40V, Negative-QTOFsplash10-004i-0000092000-fe08120bacfe47df17f22017-08-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scopoletin ESI-TOF 10V, Negative-QTOFsplash10-004i-0903000010-279e9ecfac68f75b37fd2017-08-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scopoletin ESI-TOF 20V, Negative-QTOFsplash10-004i-0903000010-279e9ecfac68f75b37fd2017-08-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scopoletin ESI-TOF 30V, Negative-QTOFsplash10-004i-0903000010-279e9ecfac68f75b37fd2017-08-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scopoletin ESI-TOF , Negative-QTOFsplash10-0006-0901000000-f56262960dba956afd502017-08-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scopoletin ESI-TOF 40V, Negative-QTOFsplash10-0uk9-0900000000-37644bdb4253d408730b2017-09-12HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scopoletin ESI-TOF 10V, Negative-QTOFsplash10-004i-0903000010-279e9ecfac68f75b37fd2017-09-12HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scopoletin ESI-TOF 10V, Negative-QTOFsplash10-004l-0900000000-0725f844ed58b7b3db242017-09-12HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scopoletin ESI-TOF 20V, Negative-QTOFsplash10-004i-0900000000-f55cc5686f36a2c31bdf2017-09-12HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scopoletin ESI-TOF 30V, Negative-QTOFsplash10-0092-0900000000-2371c5d87e204b2f31872017-09-12HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scopoletin ESI-TOF , Negative-QTOFsplash10-0006-0901000000-f56262960dba956afd502017-09-12HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scopoletin LC-ESI-qTof , Positive-QTOFsplash10-0fh9-0900000000-9ee871d32b4eb22529b82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scopoletin LC-ESI-QTOF , negative-QTOFsplash10-004i-0900000000-94eacbe24073498f4dcc2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scopoletin LC-ESI-QTOF , negative-QTOFsplash10-004i-0900000000-18a42b21822b016c32ce2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scopoletin LC-ESI-QTOF , negative-QTOFsplash10-004i-0900000000-1dd9600ca8db6c98239b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scopoletin LC-ESI-QTOF , negative-QTOFsplash10-0udi-0900000000-c13de07771b151ebed9e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scopoletin LC-ESI-TOF , negative-QTOFsplash10-0uk9-0900000000-37644bdb4253d408730b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scopoletin LC-ESI-TOF , negative-QTOFsplash10-004l-0900000000-0725f844ed58b7b3db242017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scopoletin LC-ESI-TOF , negative-QTOFsplash10-004i-0900000000-f55cc5686f36a2c31bdf2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Scopoletin 10V, Positive-QTOFsplash10-0006-0900000000-ce78be779b8108ca1e102015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Scopoletin 20V, Positive-QTOFsplash10-0006-0900000000-5364ea5b64704765d3f42015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Scopoletin 40V, Positive-QTOFsplash10-004j-1900000000-d4ccdf4b37aff5a773772015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Scopoletin 10V, Negative-QTOFsplash10-0006-0900000000-bd8785dd1cd0807268bd2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Scopoletin 20V, Negative-QTOFsplash10-0006-0900000000-8521e4d80e5fe256bb812015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Scopoletin 40V, Negative-QTOFsplash10-00o1-1900000000-aa4c65b1940903b4e3e62015-04-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound ID638
FooDB IDFDB012705
KNApSAcK IDC00002499
Chemspider ID4444113
KEGG Compound IDC01752
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkScopoletin
METLIN IDNot Available
PubChem Compound5280460
PDB IDNot Available
ChEBI ID17488
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1495271
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details
1. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
Scopoletin → 3,4,5-trihydroxy-6-[(6-methoxy-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic aciddetails