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Showing metabocard for (+)-Rotundifolone (HMDB0301852)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 03:03:30 UTC
Update Date2021-09-23 03:03:30 UTC
HMDB IDHMDB0301852
Secondary Accession NumbersNone
Metabolite Identification
Common Name(+)-Rotundifolone
Description(+)-rotundifolone, also known as lippione, is a member of the class of compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms (+)-rotundifolone is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (+)-rotundifolone can be found in spearmint, which makes (+)-rotundifolone a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0301852 ((+)-Rotundifolone)


  Mrv0541 02241221362D          

 12 13  0  0  1  0            999 V2000
    2.6197    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4928   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
  2 11  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  1  0  0  0
M  END
Download

3D MOL for HMDB0301852 ((+)-Rotundifolone)

HMDB0301852
     RDKit          3D
(+)-Rotundifolone
 26 27  0  0  0  0  0  0  0  0999 V2000
   -2.9241   -1.1147    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0463    0.0028    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6582    1.2515   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335   -0.0309    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367    1.1009   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484    0.4968   -0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406   -0.3056    0.0716 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4998    0.2174    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -1.7256   -0.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026   -1.1008    0.9475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0599   -1.2074    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326   -2.2468    0.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017   -0.8208    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -2.0117   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -1.3761    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547    1.1847   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663    2.0799    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136    1.3434   -1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425    1.6094    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804    1.8344   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265    1.3508   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125   -0.1713   -1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2297   -0.2623   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206   -0.1066    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    1.3106    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486   -1.3020    1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11  4  1  0
 10  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  1
M  END
Download

3D SDF for HMDB0301852 ((+)-Rotundifolone)


  Mrv0541 02241221362D          

 12 13  0  0  1  0            999 V2000
    2.6197    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4928   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
  2 11  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0301852

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=C1CC[C@]2(C)O[C@@H]2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h9H,4-5H2,1-3H3/t9-,10+/m1/s1

> <INCHI_KEY>
AKASWINDKIEEBO-ZJUUUORDSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.217

> <EXACT_MASS>
166.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.344431749442336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,6S)-6-methyl-3-(propan-2-ylidene)-7-oxabicyclo[4.1.0]heptan-2-one

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
2.0658088933333336

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2379152871578105

> <JCHEM_POLAR_SURFACE_AREA>
29.6

> <JCHEM_REFRACTIVITY>
46.5626

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rotundifolone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0301852 ((+)-Rotundifolone)

HMDB0301852
     RDKit          3D
(+)-Rotundifolone
 26 27  0  0  0  0  0  0  0  0999 V2000
   -2.9241   -1.1147    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0463    0.0028    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6582    1.2515   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335   -0.0309    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367    1.1009   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484    0.4968   -0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406   -0.3056    0.0716 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4998    0.2174    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -1.7256   -0.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026   -1.1008    0.9475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0599   -1.2074    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326   -2.2468    0.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017   -0.8208    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -2.0117   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -1.3761    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547    1.1847   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663    2.0799    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136    1.3434   -1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425    1.6094    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804    1.8344   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265    1.3508   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125   -0.1713   -1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2297   -0.2623   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206   -0.1066    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    1.3106    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486   -1.3020    1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11  4  1  0
 10  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  1
M  END
Download

PDB for HMDB0301852 ((+)-Rotundifolone)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       4.890   3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.890   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.224   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.558   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.558   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.891   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.224   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.890  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.557   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.223   0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.557   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.787  -1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9   11                                                       
CONECT   11   10    2    9                                                  
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0301852 ((+)-Rotundifolone)

COMPND    HMDB0301852
HETATM    1  C1  UNL     1      -2.924  -1.115   0.464  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.046   0.003   0.060  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.658   1.251  -0.494  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.733  -0.031   0.158  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.137   1.101  -0.252  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.348   0.497  -0.931  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.141  -0.306   0.072  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.500   0.217   0.386  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.143  -1.726  -0.102  1.00  0.00           O  
HETATM   10  C9  UNL     1       1.403  -1.101   0.948  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.060  -1.207   0.686  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.733  -2.247   0.895  1.00  0.00           O  
HETATM   13  H1  UNL     1      -4.002  -0.821   0.380  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.795  -2.012  -0.171  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.796  -1.376   1.545  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.755   1.185  -0.452  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.266   2.080   0.150  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.314   1.343  -1.547  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.442   1.609   0.701  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.380   1.834  -0.882  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.926   1.351  -1.353  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.013  -0.171  -1.730  1.00  0.00           H  
HETATM   23  H11 UNL     1       4.230  -0.262  -0.313  1.00  0.00           H  
HETATM   24  H12 UNL     1       3.821  -0.107   1.413  1.00  0.00           H  
HETATM   25  H13 UNL     1       3.612   1.311   0.243  1.00  0.00           H  
HETATM   26  H14 UNL     1       1.749  -1.302   1.988  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4    4
CONECT    3   16   17   18
CONECT    4    5   11
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8    9   10
CONECT    8   23   24   25
CONECT    9   10
CONECT   10   11   26
CONECT   11   12   12
END
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SMILES for HMDB0301852 ((+)-Rotundifolone)

CC(C)=C1CC[C@]2(C)O[C@@H]2C1=O
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INCHI for HMDB0301852 ((+)-Rotundifolone)

InChI=1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h9H,4-5H2,1-3H3/t9-,10+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
LippioneKegg
Chemical FormulaC10H14O2
Average Molecular Weight166.217
Monoisotopic Molecular Weight166.099379692
IUPAC Name(1S,6S)-6-methyl-3-(propan-2-ylidene)-7-oxabicyclo[4.1.0]heptan-2-one
Traditional Namerotundifolone
CAS Registry NumberNot Available
SMILES
CC(C)=C1CC[C@]2(C)O[C@@H]2C1=O
InChI Identifier
InChI=1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h9H,4-5H2,1-3H3/t9-,10+/m1/s1
InChI KeyAKASWINDKIEEBO-ZJUUUORDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxepanes
Sub ClassNot Available
Direct ParentOxepanes
Alternative Parents
Substituents
  • Oxepane
  • Ketone
  • Oxacycle
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
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
logP1.61ALOGPS
logP2.07ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.6 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.56 m³·mol⁻¹ChemAxon
Polarizability18.34 ųChemAxon
Number of Rings2ChemAxon
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]+135.6432859911
AllCCS[M+H-H2O]+131.31532859911
AllCCS[M+Na]+140.83232859911
AllCCS[M+NH4]+139.6732859911
AllCCS[M-H]-139.63932859911
AllCCS[M+Na-2H]-140.50732859911
AllCCS[M+HCOO]-141.53832859911
DeepCCS[M+H]+139.10530932474
DeepCCS[M-H]-136.74830932474
DeepCCS[M-2H]-171.7130932474
DeepCCS[M+Na]+147.24830932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(+)-Rotundifolone,1TMS,isomer #1CC(C)=C1CC[C@]2(C)OC2=C1O[Si](C)(C)C1387.1Semi standard non polar33892256
(+)-Rotundifolone,1TMS,isomer #1CC(C)=C1CC[C@]2(C)OC2=C1O[Si](C)(C)C1331.6Standard non polar33892256
(+)-Rotundifolone,1TMS,isomer #1CC(C)=C1CC[C@]2(C)OC2=C1O[Si](C)(C)C1578.1Standard polar33892256
(+)-Rotundifolone,1TBDMS,isomer #1CC(C)=C1CC[C@]2(C)OC2=C1O[Si](C)(C)C(C)(C)C1649.7Semi standard non polar33892256
(+)-Rotundifolone,1TBDMS,isomer #1CC(C)=C1CC[C@]2(C)OC2=C1O[Si](C)(C)C(C)(C)C1546.2Standard non polar33892256
(+)-Rotundifolone,1TBDMS,isomer #1CC(C)=C1CC[C@]2(C)OC2=C1O[Si](C)(C)C(C)(C)C1738.9Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Rotundifolone 10V, Positive-QTOFsplash10-014i-0900000000-0d2244bb050ca70a3c492016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Rotundifolone 20V, Positive-QTOFsplash10-014i-4900000000-a49b13c97830692f36f02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Rotundifolone 40V, Positive-QTOFsplash10-067i-9100000000-94c6943cf9e96c44d2032016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Rotundifolone 10V, Negative-QTOFsplash10-014i-0900000000-ab194c3e028cf03581b82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Rotundifolone 20V, Negative-QTOFsplash10-014i-1900000000-a1934865dd6aa8ca0d4a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Rotundifolone 40V, Negative-QTOFsplash10-0a59-9600000000-37561a809cd7b097631e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Rotundifolone 10V, Positive-QTOFsplash10-014i-1900000000-d8e5853d91f1eb90687c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Rotundifolone 20V, Positive-QTOFsplash10-00kf-9300000000-0dfe3b6fd9baf52e4fd72021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Rotundifolone 40V, Positive-QTOFsplash10-014l-9100000000-6c52be035dfdc4e36ed22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Rotundifolone 10V, Negative-QTOFsplash10-014i-0900000000-349584a3f625d5b5807f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Rotundifolone 20V, Negative-QTOFsplash10-014i-0900000000-d1252c53df5aa0366a662021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-Rotundifolone 40V, Negative-QTOFsplash10-014i-9300000000-442ba93afe2056decf392021-10-21Wishart 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 IDFDB001520
KNApSAcK IDC00003058
Chemspider ID390924
KEGG Compound IDC09896
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound442497
PDB IDNot Available
ChEBI ID8900
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