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Showing metabocard for 3,6-Dimethylcoumaran (HMDB0302233)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:11:07 UTC
Update Date2021-09-23 16:11:07 UTC
HMDB IDHMDB0302233
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,6-Dimethylcoumaran
Description3,6-dimethylcoumaran is a member of the class of compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. 3,6-dimethylcoumaran is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3,6-dimethylcoumaran can be found in dill, which makes 3,6-dimethylcoumaran a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302233 (3,6-Dimethylcoumaran)


  Mrv1533004241517452D          

 11 12  0  0  0  0            999 V2000
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
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3D MOL for HMDB0302233 (3,6-Dimethylcoumaran)

HMDB0302233
     RDKit          3D
3,6-Dimethylcoumaran
 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6722   -0.1947    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037    0.0108    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622    0.6160    1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0928    0.8022    1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708    0.3758    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506   -0.2329   -1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333   -0.4146   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098   -0.5795   -2.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917   -0.7292   -1.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794    0.4115   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588    0.1230    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9066   -1.2741    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468    0.2420    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914    0.3712   -0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865    0.9535    2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    1.2828    1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126   -0.8949   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -0.6283   -2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848   -1.7178   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939    1.3361   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6360    1.0057    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969   -0.1402    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450   -0.7244    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7  2  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  7 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
M  END
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3D SDF for HMDB0302233 (3,6-Dimethylcoumaran)


  Mrv1533004241517452D          

 11 12  0  0  0  0            999 V2000
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302233

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1COC2=CC(C)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h3-5,8H,6H2,1-2H3

> <INCHI_KEY>
NUGFZCHRZRZHLK-UHFFFAOYSA-N

> <FORMULA>
C10H12O

> <MOLECULAR_WEIGHT>
148.205

> <EXACT_MASS>
148.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.18445735435192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6-dimethyl-2,3-dihydro-1-benzofuran

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.733857272333333

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.846968825486248

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
45.3436

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6-dimethyl-2,3-dihydro-1-benzofuran

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0302233 (3,6-Dimethylcoumaran)

HMDB0302233
     RDKit          3D
3,6-Dimethylcoumaran
 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6722   -0.1947    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037    0.0108    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622    0.6160    1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0928    0.8022    1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708    0.3758    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506   -0.2329   -1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333   -0.4146   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098   -0.5795   -2.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917   -0.7292   -1.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794    0.4115   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588    0.1230    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9066   -1.2741    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468    0.2420    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914    0.3712   -0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865    0.9535    2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    1.2828    1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126   -0.8949   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -0.6283   -2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848   -1.7178   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939    1.3361   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6360    1.0057    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969   -0.1402    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450   -0.7244    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7  2  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  7 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
M  END
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PDB for HMDB0302233 (3,6-Dimethylcoumaran)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.126  -0.057   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.591   0.237   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    2    5                                                  
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0302233 (3,6-Dimethylcoumaran)

COMPND    HMDB0302233
HETATM    1  C1  UNL     1       3.672  -0.195   0.354  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.204   0.011   0.249  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.462   0.616   1.239  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.093   0.802   1.130  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.571   0.376   0.002  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.151  -0.233  -1.002  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.533  -0.415  -0.879  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.710  -0.580  -2.036  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.992  -0.729  -1.461  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.979   0.411  -0.432  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.959   0.123   0.658  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.907  -1.274   0.247  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.047   0.242   1.297  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.191   0.371  -0.465  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.986   0.954   2.131  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.479   1.283   1.923  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.113  -0.895  -1.668  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.813  -0.628  -2.173  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.985  -1.718  -0.929  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.194   1.336  -0.996  1.00  0.00           H  
HETATM   21  H10 UNL     1      -3.636   1.006   0.823  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.397  -0.140   1.574  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.645  -0.724   0.416  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3    7
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6   10
CONECT    6    7    7    8
CONECT    7   17
CONECT    8    9
CONECT    9   10   18   19
CONECT   10   11   20
CONECT   11   21   22   23
END
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SMILES for HMDB0302233 (3,6-Dimethylcoumaran)

CC1COC2=CC(C)=CC=C12
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INCHI for HMDB0302233 (3,6-Dimethylcoumaran)

InChI=1S/C10H12O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h3-5,8H,6H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H12O
Average Molecular Weight148.205
Monoisotopic Molecular Weight148.088815006
IUPAC Name3,6-dimethyl-2,3-dihydro-1-benzofuran
Traditional Name3,6-dimethyl-2,3-dihydro-1-benzofuran
CAS Registry NumberNot Available
SMILES
CC1COC2=CC(C)=CC=C12
InChI Identifier
InChI=1S/C10H12O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h3-5,8H,6H2,1-2H3
InChI KeyNUGFZCHRZRZHLK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassCoumarans
Sub ClassNot Available
Direct ParentCoumarans
Alternative Parents
Substituents
  • Coumaran
  • Alkyl aryl ether
  • Benzenoid
  • Oxacycle
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.19ALOGPS
logP2.73ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.34 m³·mol⁻¹ChemAxon
Polarizability17.18 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+127.27232859911
AllCCS[M+H-H2O]+122.47232859911
AllCCS[M+Na]+133.04732859911
AllCCS[M+NH4]+131.75432859911
AllCCS[M-H]-132.62132859911
AllCCS[M+Na-2H]-133.53832859911
AllCCS[M+HCOO]-134.61732859911
DeepCCS[M-2H]-167.7230932474
DeepCCS[M+Na]+143.00730932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202215.7776 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.6 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1658.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid438.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid172.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid260.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid109.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid513.3 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 Acid615.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)129.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1079.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid393.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1273.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid367.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid345.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate518.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA372.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water49.1 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethylcoumaran 10V, Positive-QTOFsplash10-0002-0900000000-b8c31528ae823cfe453a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethylcoumaran 20V, Positive-QTOFsplash10-0002-0900000000-1553411ac04e94949dd02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethylcoumaran 40V, Positive-QTOFsplash10-0gb9-9600000000-646500f4ddd498dc97482016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethylcoumaran 10V, Negative-QTOFsplash10-0002-0900000000-7e82d5a5e6bee6ad79d22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethylcoumaran 20V, Negative-QTOFsplash10-0002-0900000000-81abf39928edfc4f21232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethylcoumaran 40V, Negative-QTOFsplash10-014i-3900000000-0c9d6357213417169b9f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethylcoumaran 10V, Negative-QTOFsplash10-0002-0900000000-c2f74e33d816bec66aa02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethylcoumaran 20V, Negative-QTOFsplash10-0002-0900000000-0f1d1a7f0026b7663ba42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethylcoumaran 40V, Negative-QTOFsplash10-0532-0900000000-c2c3a0532742d606bc022021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethylcoumaran 10V, Positive-QTOFsplash10-0a4j-0900000000-cfe9d13bed8c32390ded2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethylcoumaran 20V, Positive-QTOFsplash10-052e-4900000000-a7e8866ec674553619b12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethylcoumaran 40V, Positive-QTOFsplash10-00mo-9300000000-cd4d093371b5de33cc022021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
FooDB IDFDB003825
KNApSAcK IDNot Available
Chemspider ID57433340
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available