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Showing metabocard for 2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone (HMDB0303237)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:24:59 UTC
Update Date2021-09-24 00:24:59 UTC
HMDB IDHMDB0303237
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone
DescriptionIt is used as a food additive .
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303237 (2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone)


  Mrv1533007151515362D          

 14 16  0  0  1  0            999 V2000
   -1.2062   -0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423    1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442    0.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246    0.2232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4164    0.8857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2227    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885    1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803    2.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    1.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -0.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734    1.2135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
  7 13  1  1  0  0  0
  8 14  1  1  0  0  0
M  END
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3D MOL for HMDB0303237 (2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone)

HMDB0303237
     RDKit          3D
2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone
 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.8574    2.0468   -2.8319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849    1.2046   -1.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085    1.3179   -1.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9226    0.5134   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540    0.6639    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980   -0.1277    1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -1.0767    1.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828   -1.2113    1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -0.4281    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -0.6394   -0.4370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3611    0.3905   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393    0.1448   -1.6394 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8506    1.4048    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525   -0.0016    2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -1.6831    2.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -1.9654    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -1.7028   -0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354    1.3521    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4228    0.0614   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748   -0.2639   -2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
  9  4  1  0
 12 10  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  1  6
 11 18  1  0
 11 19  1  0
 12 20  1  6
M  END
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3D SDF for HMDB0303237 (2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone)


  Mrv1533007151515362D          

 14 16  0  0  1  0            999 V2000
   -1.2062   -0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423    1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442    0.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246    0.2232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4164    0.8857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2227    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885    1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803    2.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    1.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -0.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734    1.2135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
  7 13  1  1  0  0  0
  8 14  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0303237

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@]1([H])C1=CC=CC=C1OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O2/c11-10-8-5-7(8)6-3-1-2-4-9(6)12-10/h1-4,7-8H,5H2/t7-,8-/m1/s1

> <INCHI_KEY>
BSNSPNHWEMGXBT-HTQZYQBOSA-N

> <FORMULA>
C10H8O2

> <MOLECULAR_WEIGHT>
160.172

> <EXACT_MASS>
160.052429498

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.214164820253057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4R)-6-oxatricyclo[5.4.0.0²,⁴]undeca-1(11),7,9-trien-5-one

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.8078802660000002

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.227304998729249

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
43.17520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-6-oxatricyclo[5.4.0.0²,⁴]undeca-1(11),7,9-trien-5-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0303237 (2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone)

HMDB0303237
     RDKit          3D
2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone
 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.8574    2.0468   -2.8319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849    1.2046   -1.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085    1.3179   -1.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9226    0.5134   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540    0.6639    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980   -0.1277    1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -1.0767    1.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828   -1.2113    1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -0.4281    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -0.6394   -0.4370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3611    0.3905   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393    0.1448   -1.6394 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8506    1.4048    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525   -0.0016    2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -1.6831    2.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -1.9654    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -1.7028   -0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354    1.3521    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4228    0.0614   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748   -0.2639   -2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
  9  4  1  0
 12 10  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  1  6
 11 18  1  0
 11 19  1  0
 12 20  1  6
M  END
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PDB for HMDB0303237 (2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone)

HEADER    PROTEIN                                 15-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUL-15         0                                  
HETATM    1  C   UNK     0      -2.252  -0.467   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.864   0.947   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.722  -0.643   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.946   2.183   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.256   0.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.196   0.593   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.726   0.417   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.644   1.653   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.416   2.007   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.032   3.066   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.950   4.303   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.502   3.243   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0       1.549  -1.113   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       4.057   2.265   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2    9                                                       
CONECT    5    7    8                                                       
CONECT    6    3    7    9                                                  
CONECT    7    5    6    8   13                                             
CONECT    8    5    7   10   14                                             
CONECT    9    4    6   12                                                  
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12    9   10                                                       
CONECT   13    7                                                            
CONECT   14    8                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END
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3D PDB for HMDB0303237 (2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone)

COMPND    HMDB0303237
HETATM    1  O1  UNL     1      -0.857   2.047  -2.832  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.585   1.205  -1.939  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.608   1.318  -1.277  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.923   0.513  -0.207  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.154   0.664   0.439  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.498  -0.128   1.515  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.590  -1.077   1.938  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.383  -1.211   1.290  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.018  -0.428   0.210  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.314  -0.639  -0.437  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.361   0.390  -0.359  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.539   0.145  -1.639  1.00  0.00           C  
HETATM   13  H1  UNL     1       2.851   1.405   0.101  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.452  -0.002   2.006  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.887  -1.683   2.784  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.305  -1.965   1.648  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.669  -1.703  -0.461  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.235   1.352   0.159  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.423   0.061  -0.420  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.075  -0.264  -2.517  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4
CONECT    4    5    5    9
CONECT    5    6   13
CONECT    6    7    7   14
CONECT    7    8   15
CONECT    8    9    9   16
CONECT    9   10
CONECT   10   11   12   17
CONECT   11   12   18   19
CONECT   12   20
END
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SMILES for HMDB0303237 (2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone)

[H][C@@]12C[C@]1([H])C1=CC=CC=C1OC2=O
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INCHI for HMDB0303237 (2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone)

InChI=1S/C10H8O2/c11-10-8-5-7(8)6-3-1-2-4-9(6)12-10/h1-4,7-8H,5H2/t7-,8-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(2-Hydroxyphenyl) cyclopropanecarboxylate delta lactoneGenerator
2-(2-Hydroxyphenyl) cyclopropanecarboxylate δ lactoneGenerator
2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid δ lactoneGenerator
Chemical FormulaC10H8O2
Average Molecular Weight160.172
Monoisotopic Molecular Weight160.052429498
IUPAC Name(2S,4R)-6-oxatricyclo[5.4.0.0²,⁴]undeca-1(11),7,9-trien-5-one
Traditional Name(2S,4R)-6-oxatricyclo[5.4.0.0²,⁴]undeca-1(11),7,9-trien-5-one
CAS Registry NumberNot Available
SMILES
[H][C@@]12C[C@]1([H])C1=CC=CC=C1OC2=O
InChI Identifier
InChI=1S/C10H8O2/c11-10-8-5-7(8)6-3-1-2-4-9(6)12-10/h1-4,7-8H,5H2/t7-,8-/m1/s1
InChI KeyBSNSPNHWEMGXBT-HTQZYQBOSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoxepines. These are organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzoxepines
Sub ClassNot Available
Direct ParentBenzoxepines
Alternative Parents
Substituents
  • 3,4-dihydrocoumarin
  • Benzoxepine
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Benzenoid
  • Lactone
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Oxacycle
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
DispositionNot Available
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
logP1.73ALOGPS
logP1.81ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.18 m³·mol⁻¹ChemAxon
Polarizability16.21 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+132.93532859911
AllCCS[M+H-H2O]+128.3832859911
AllCCS[M+Na]+138.40832859911
AllCCS[M+NH4]+137.18232859911
AllCCS[M-H]-134.76632859911
AllCCS[M+Na-2H]-134.95632859911
AllCCS[M+HCOO]-135.24232859911
DeepCCS[M-2H]-167.45730932474
DeepCCS[M+Na]+141.94230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone 10V, Positive-QTOFsplash10-03di-1900000000-b65b555958783411c8e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone 20V, Positive-QTOFsplash10-03di-1900000000-439d7bdbd8e0eef8e9032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone 40V, Positive-QTOFsplash10-00kr-9200000000-cf7fdfba22dbf9979e142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone 10V, Negative-QTOFsplash10-0a4i-0900000000-03efa245f47b7a47e5082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone 20V, Negative-QTOFsplash10-0aor-0900000000-dca67050019590d6dc932016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone 40V, Negative-QTOFsplash10-014i-8900000000-c1feeed96022903e1f482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone 10V, Positive-QTOFsplash10-03di-0900000000-15dd0e6de464cf1ae8f22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone 20V, Positive-QTOFsplash10-03di-0900000000-f1d804b0a0569bf4a5a22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone 40V, Positive-QTOFsplash10-02t9-4900000000-e9362d32a9458d469e362021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone 10V, Negative-QTOFsplash10-0a4i-0900000000-6f40c4d36802e964db692021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone 20V, Negative-QTOFsplash10-0a4i-0900000000-6f40c4d36802e964db692021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone 40V, Negative-QTOFsplash10-0a4i-1900000000-44a8a33a1df7622e8c1d2021-10-21Wishart 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 IDFDB009610
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71586811
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