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Showing metabocard for Marmelolactone A (HMDB0036042)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:06:37 UTC
Update Date2022-03-07 02:54:45 UTC
HMDB IDHMDB0036042
Secondary Accession Numbers
  • HMDB36042
Metabolite Identification
Common NameMarmelolactone A
DescriptionMarmelolactone A belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Marmelolactone A has been detected, but not quantified in, fruits and quinces (Cydonia oblonga). This could make marmelolactone a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Marmelolactone A.
Structure
Data?1563862812
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036042 (Marmelolactone A)


  Mrv0541 02241207592D          

 12 12  0  0  0  0            999 V2000
   -0.2473    0.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7308    0.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840    0.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -1.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7308   -1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308    1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036042 (Marmelolactone A)

HMDB0036042
     RDKit          3D
Marmelolactone A
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.8100   -0.0187   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789    0.0344   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155    1.2253    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296   -1.0761   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573   -1.2868   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -0.3515   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531   -1.0651   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982   -0.2327    0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111    1.1476    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680   -0.1182    1.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576    0.0210    3.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2197   -0.1973    1.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224    0.7899   -0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077   -0.8625   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488    2.0403    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411    1.6565   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721    1.1612    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901   -1.9175   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   -2.2441   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    0.5731   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -0.9929   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756   -2.0650    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700   -0.7428    1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750    1.7430    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5116    1.6282    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856    1.1508   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
M  END
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3D SDF for HMDB0036042 (Marmelolactone A)


  Mrv0541 02241207592D          

 12 12  0  0  0  0            999 V2000
   -0.2473    0.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7308    0.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840    0.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -1.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7308   -1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308    1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036042

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC(OC1=O)\C=C/C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-7(2)4-5-9-6-8(3)10(11)12-9/h4-5,8-9H,1,6H2,2-3H3/b5-4-

> <INCHI_KEY>
VOJBXZDIFIJUKD-PLNGDYQASA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.217

> <EXACT_MASS>
166.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.81781885426799

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-5-[(1Z)-3-methylbuta-1,3-dien-1-yl]oxolan-2-one

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.254131422333333

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0892771547364015

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
48.316100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-5-[(1Z)-3-methylbuta-1,3-dien-1-yl]oxolan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0036042 (Marmelolactone A)

HMDB0036042
     RDKit          3D
Marmelolactone A
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.8100   -0.0187   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789    0.0344   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155    1.2253    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296   -1.0761   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573   -1.2868   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -0.3515   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531   -1.0651   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982   -0.2327    0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111    1.1476    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680   -0.1182    1.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576    0.0210    3.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2197   -0.1973    1.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224    0.7899   -0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077   -0.8625   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488    2.0403    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411    1.6565   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721    1.1612    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901   -1.9175   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   -2.2441   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    0.5731   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -0.9929   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756   -2.0650    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700   -0.7428    1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750    1.7430    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5116    1.6282    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856    1.1508   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
M  END
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PDB for HMDB0036042 (Marmelolactone A)

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      -0.462   0.076   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.000  -0.383   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.231   0.538   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.770   0.230   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.000  -1.154   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.462  -1.154   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.462  -2.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.000  -1.923   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.231  -2.847   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.231   2.847   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.153   1.616   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.615   2.231   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2                                                            
CONECT    4    5   11                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    2    7    9                                                  
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11    4   10   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0036042 (Marmelolactone A)

COMPND    HMDB0036042
HETATM    1  C1  UNL     1       3.810  -0.019  -0.805  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.479   0.034  -0.562  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.015   1.225   0.128  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.730  -1.076  -1.018  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.457  -1.287  -0.918  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.457  -0.352  -0.278  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.853  -1.065  -0.227  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.498  -0.233   0.862  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.811   1.148   0.368  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.368  -0.118   1.832  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.558   0.021   3.065  1.00  0.00           O  
HETATM   12  O2  UNL     1      -0.220  -0.197   1.096  1.00  0.00           O  
HETATM   13  H1  UNL     1       4.422   0.790  -0.486  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.208  -0.862  -1.305  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.849   2.040   0.007  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.141   1.656  -0.341  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.972   1.161   1.236  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.290  -1.917  -1.550  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.037  -2.244  -1.351  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.681   0.573  -0.831  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.347  -0.993  -1.192  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.676  -2.065   0.162  1.00  0.00           H  
HETATM   23  H11 UNL     1      -3.370  -0.743   1.315  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.875   1.743   0.393  1.00  0.00           H  
HETATM   25  H13 UNL     1      -3.512   1.628   1.079  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.186   1.151  -0.679  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3    4
CONECT    3   15   16   17
CONECT    4    5    5   18
CONECT    5    6   19
CONECT    6    7   12   20
CONECT    7    8   21   22
CONECT    8    9   10   23
CONECT    9   24   25   26
CONECT   10   11   11   12
END
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SMILES for HMDB0036042 (Marmelolactone A)

CC1CC(OC1=O)\C=C/C(C)=C
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INCHI for HMDB0036042 (Marmelolactone A)

InChI=1S/C10H14O2/c1-7(2)4-5-9-6-8(3)10(11)12-9/h4-5,8-9H,1,6H2,2-3H3/b5-4-
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H14O2
Average Molecular Weight166.217
Monoisotopic Molecular Weight166.099379692
IUPAC Name3-methyl-5-[(1Z)-3-methylbuta-1,3-dien-1-yl]oxolan-2-one
Traditional Name3-methyl-5-[(1Z)-3-methylbuta-1,3-dien-1-yl]oxolan-2-one
CAS Registry Number74133-35-0
SMILES
CC1CC(OC1=O)\C=C/C(C)=C
InChI Identifier
InChI=1S/C10H14O2/c1-7(2)4-5-9-6-8(3)10(11)12-9/h4-5,8-9H,1,6H2,2-3H3/b5-4-
InChI KeyVOJBXZDIFIJUKD-PLNGDYQASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassGamma butyrolactones
Direct ParentGamma butyrolactones
Alternative Parents
Substituents
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 Solubility849.3 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.65 g/LALOGPS
logP2.66ALOGPS
logP2.25ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.32 m³·mol⁻¹ChemAxon
Polarizability17.82 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+139.91531661259
DarkChem[M-H]-134.29531661259
DeepCCS[M+H]+141.9830932474
DeepCCS[M-H]-138.56330932474
DeepCCS[M-2H]-175.48430932474
DeepCCS[M+Na]+151.02330932474
AllCCS[M+H]+136.132859911
AllCCS[M+H-H2O]+131.732859911
AllCCS[M+NH4]+140.232859911
AllCCS[M+Na]+141.332859911
AllCCS[M-H]-137.532859911
AllCCS[M+Na-2H]-138.732859911
AllCCS[M+HCOO]-140.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Marmelolactone ACC1CC(OC1=O)\C=C/C(C)=C2101.5Standard polar33892256
Marmelolactone ACC1CC(OC1=O)\C=C/C(C)=C1371.8Standard non polar33892256
Marmelolactone ACC1CC(OC1=O)\C=C/C(C)=C1379.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Marmelolactone A GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9200000000-8ce8e4e5fd6c8c0533232017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Marmelolactone A GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Marmelolactone A 10V, Positive-QTOFsplash10-014i-2900000000-c81ad7df2cc005064c862016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Marmelolactone A 20V, Positive-QTOFsplash10-014l-9800000000-05fd39533db0d14c4d6d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Marmelolactone A 40V, Positive-QTOFsplash10-0fr6-9000000000-203feff0576daedc067b2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Marmelolactone A 10V, Negative-QTOFsplash10-014i-1900000000-ad277b635f317dc0cfa72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Marmelolactone A 20V, Negative-QTOFsplash10-01b9-4900000000-3014095e286b8b9eafac2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Marmelolactone A 40V, Negative-QTOFsplash10-0avu-9400000000-d6d99dc8a726011f63842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Marmelolactone A 10V, Negative-QTOFsplash10-01b9-1900000000-deae6c52d4018d9a33802021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Marmelolactone A 20V, Negative-QTOFsplash10-00y4-3900000000-045a408690a4a378a93a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Marmelolactone A 40V, Negative-QTOFsplash10-0wou-9000000000-8406d0cc71f518ce4b422021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Marmelolactone A 10V, Positive-QTOFsplash10-014i-6900000000-4491eb0d39215aced2c02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Marmelolactone A 20V, Positive-QTOFsplash10-00kf-9100000000-57239f9e86e9b97b33e32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Marmelolactone A 40V, Positive-QTOFsplash10-00mx-9000000000-bed8285e8994786152052021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB014862
KNApSAcK IDC00010365
Chemspider ID35014076
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751904
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1374421
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .