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Showing metabocard for Lettucenin A (HMDB0036738)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:54:28 UTC
Update Date2022-03-07 02:55:02 UTC
HMDB IDHMDB0036738
Secondary Accession Numbers
  • HMDB36738
Metabolite Identification
Common NameLettucenin A
DescriptionLettucenin A belongs to the class of organic compounds known as cycloheptafurans. These are organic heterocyclic compounds containing a cycloheptane derivative fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Lettucenin A has been detected, but not quantified in, lettuces (Lactuca sativa) and romaine lettuces (Lactuca sativa L. var. longifolia). This could make lettucenin a a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Lettucenin A.
Structure
Data?1563862918
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036738 (Lettucenin A)


  Mrv0541 05061309182D          

 18 20  0  0  0  0            999 V2000
    4.6417    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305   -1.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534    1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157   -0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912   -0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    0.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461   -1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -0.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
  8  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 16  7  2  0  0  0  0
 17 15  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036738 (Lettucenin A)

HMDB0036738
     RDKit          3D
Lettucenin A
 30 32  0  0  0  0  0  0  0  0999 V2000
   -0.9063    3.0452   -0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600    1.9813   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739    1.6993    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208    0.2075    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -0.2994    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -1.6556    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599   -2.5889    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680   -2.2110    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -1.6824   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516   -0.3624   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173    0.1564   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735   -0.6213   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -0.9897   -1.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590    1.5184   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250    2.3268   -0.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6699    1.8304   -0.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435    0.7755   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457    0.7781   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5707    3.8915   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153    3.1249   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929    1.9798    1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614    2.2605    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -0.2574    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165   -0.0380   -0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991   -3.5685    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886   -2.6828   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9877   -2.1454    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964   -3.2518    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473   -2.3623   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589   -0.8588    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18  2  1  0
 18  5  1  0
 17 10  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
M  END
Download

3D SDF for HMDB0036738 (Lettucenin A)


  Mrv0541 05061309182D          

 18 20  0  0  0  0            999 V2000
    4.6417    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305   -1.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534    1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157   -0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912   -0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    0.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461   -1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -0.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
  8  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 16  7  2  0  0  0  0
 17 15  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036738

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C2CCC(=C)C2=C2OC(=O)C(C=O)=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O3/c1-8-3-6-11-12(7-16)15(17)18-14(11)13-9(2)4-5-10(8)13/h3,6-7H,2,4-5H2,1H3

> <INCHI_KEY>
PATCUDSVUMFCMB-UHFFFAOYSA-N

> <FORMULA>
C15H12O3

> <MOLECULAR_WEIGHT>
240.254

> <EXACT_MASS>
240.07864425

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.478300149308158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methyl-9-methylidene-2-oxo-2H,7H,8H,9H-azuleno[4,5-b]furan-3-carbaldehyde

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
1.205812489666667

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.202021137866186

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
70.71839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-9-methylidene-2-oxo-7H,8H-azuleno[4,5-b]furan-3-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0036738 (Lettucenin A)

HMDB0036738
     RDKit          3D
Lettucenin A
 30 32  0  0  0  0  0  0  0  0999 V2000
   -0.9063    3.0452   -0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600    1.9813   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739    1.6993    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208    0.2075    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -0.2994    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -1.6556    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599   -2.5889    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680   -2.2110    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -1.6824   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516   -0.3624   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173    0.1564   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735   -0.6213   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -0.9897   -1.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590    1.5184   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250    2.3268   -0.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6699    1.8304   -0.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435    0.7755   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457    0.7781   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5707    3.8915   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153    3.1249   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929    1.9798    1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614    2.2605    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -0.2574    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165   -0.0380   -0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991   -3.5685    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886   -2.6828   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9877   -2.1454    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964   -3.2518    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473   -2.3623   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589   -0.8588    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18  2  1  0
 18  5  1  0
 17 10  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
M  END
Download

PDB for HMDB0036738 (Lettucenin A)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.665   3.341   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.150  -3.052   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.073   3.049   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.176  -1.200   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.245   0.338   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.686   2.381   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.616   1.186   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.461   2.381   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.691  -1.610   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.803   0.879   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.343   0.879   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.901   0.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.843  -0.325   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.303  -0.325   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.970  -1.200   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.239   0.498   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.766  -2.160   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.455  -1.610   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3    6    8                                                       
CONECT    4    5    9                                                       
CONECT    5    4   10                                                       
CONECT    6    3   11                                                       
CONECT    7   12   16                                                       
CONECT    8    1    3   10                                                  
CONECT    9    2    4   13                                                  
CONECT   10    5    8   13                                                  
CONECT   11    6   12   14                                                  
CONECT   12    7   11   15                                                  
CONECT   13    9   10   14                                                  
CONECT   14   11   13   18                                                  
CONECT   15   12   17   18                                                  
CONECT   16    7                                                            
CONECT   17   15                                                            
CONECT   18   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END
Download

3D PDB for HMDB0036738 (Lettucenin A)

COMPND    HMDB0036738
HETATM    1  C1  UNL     1      -0.906   3.045  -0.771  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.260   1.981  -0.097  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.474   1.699   0.697  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.621   0.207   0.577  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.267  -0.299   0.251  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.990  -1.656   0.234  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.160  -2.589   0.195  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.268  -2.211   0.250  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.519  -1.682  -0.041  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.852  -0.362  -0.171  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.117   0.156  -0.345  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.374  -0.621  -0.425  1.00  0.00           C  
HETATM   13  O1  UNL     1       4.720  -0.990  -1.573  1.00  0.00           O  
HETATM   14  C13 UNL     1       2.959   1.518  -0.424  1.00  0.00           C  
HETATM   15  O2  UNL     1       3.925   2.327  -0.586  1.00  0.00           O  
HETATM   16  O3  UNL     1       1.670   1.830  -0.306  1.00  0.00           O  
HETATM   17  C14 UNL     1       0.943   0.776  -0.153  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.446   0.778  -0.003  1.00  0.00           C  
HETATM   19  H1  UNL     1      -1.571   3.891  -0.787  1.00  0.00           H  
HETATM   20  H2  UNL     1       0.015   3.125  -1.315  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.293   1.980   1.769  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.361   2.260   0.369  1.00  0.00           H  
HETATM   23  H5  UNL     1      -2.924  -0.257   1.545  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.316  -0.038  -0.250  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.899  -3.568   0.642  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.489  -2.683  -0.860  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.988  -2.145   0.777  1.00  0.00           H  
HETATM   28  H10 UNL     1       0.296  -3.252   0.541  1.00  0.00           H  
HETATM   29  H11 UNL     1       2.347  -2.362  -0.187  1.00  0.00           H  
HETATM   30  H12 UNL     1       4.959  -0.859   0.448  1.00  0.00           H  
CONECT    1    2    2   19   20
CONECT    2    3   18
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6    6   18
CONECT    6    7    8
CONECT    7   25   26   27
CONECT    8    9    9   28
CONECT    9   10   29
CONECT   10   11   11   17
CONECT   11   12   14
CONECT   12   13   13   30
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   18
END
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SMILES for HMDB0036738 (Lettucenin A)

CC1=C2CCC(=C)C2=C2OC(=O)C(C=O)=C2C=C1
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INCHI for HMDB0036738 (Lettucenin A)

InChI=1S/C15H12O3/c1-8-3-6-11-12(7-16)15(17)18-14(11)13-9(2)4-5-10(8)13/h3,6-7H,2,4-5H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC15H12O3
Average Molecular Weight240.254
Monoisotopic Molecular Weight240.07864425
IUPAC Name6-methyl-9-methylidene-2-oxo-2H,7H,8H,9H-azuleno[4,5-b]furan-3-carbaldehyde
Traditional Name6-methyl-9-methylidene-2-oxo-7H,8H-azuleno[4,5-b]furan-3-carbaldehyde
CAS Registry Number97915-46-3
SMILES
CC1=C2CCC(=C)C2=C2OC(=O)C(C=O)=C2C=C1
InChI Identifier
InChI=1S/C15H12O3/c1-8-3-6-11-12(7-16)15(17)18-14(11)13-9(2)4-5-10(8)13/h3,6-7H,2,4-5H2,1H3
InChI KeyPATCUDSVUMFCMB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cycloheptafurans. These are organic heterocyclic compounds containing a cycloheptane derivative fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassCycloheptafurans
Sub ClassNot Available
Direct ParentCycloheptafurans
Alternative Parents
Substituents
  • Cycloheptafuran
  • Aryl-aldehyde
  • Heteroaromatic compound
  • Furan
  • Lactone
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point175 - 176 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility852.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.3 g/LALOGPS
logP2.6ALOGPS
logP1.21ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity70.72 m³·mol⁻¹ChemAxon
Polarizability25.48 ųChemAxon
Number of Rings3ChemAxon
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]+153.3931661259
DarkChem[M-H]-151.7631661259
DeepCCS[M+H]+157.44930932474
DeepCCS[M-H]-155.09130932474
DeepCCS[M-2H]-188.04830932474
DeepCCS[M+Na]+163.54330932474
AllCCS[M+H]+152.532859911
AllCCS[M+H-H2O]+148.532859911
AllCCS[M+NH4]+156.232859911
AllCCS[M+Na]+157.232859911
AllCCS[M-H]-157.132859911
AllCCS[M+Na-2H]-156.532859911
AllCCS[M+HCOO]-155.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Lettucenin ACC1=C2CCC(=C)C2=C2OC(=O)C(C=O)=C2C=C12843.4Standard polar33892256
Lettucenin ACC1=C2CCC(=C)C2=C2OC(=O)C(C=O)=C2C=C12227.1Standard non polar33892256
Lettucenin ACC1=C2CCC(=C)C2=C2OC(=O)C(C=O)=C2C=C12436.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Lettucenin A GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-0590000000-bd5e07314e95989744382017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lettucenin A GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lettucenin 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 - Lettucenin A 10V, Positive-QTOFsplash10-0006-0090000000-1a929286d10e341e8c7a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lettucenin A 20V, Positive-QTOFsplash10-0006-0690000000-5b95d271fceefa1219bf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lettucenin A 40V, Positive-QTOFsplash10-0gbc-3900000000-69e2312015f2721c9a7a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lettucenin A 10V, Negative-QTOFsplash10-000i-0090000000-27996a84f77db75179262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lettucenin A 20V, Negative-QTOFsplash10-000i-0290000000-c96e565799c498b125642016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lettucenin A 40V, Negative-QTOFsplash10-014i-1900000000-387fe0ef6f6c911c35962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lettucenin A 10V, Negative-QTOFsplash10-000i-0090000000-68ba9ba0c5a355ceefe42021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lettucenin A 20V, Negative-QTOFsplash10-01p9-0090000000-55248e35dfc1da0377412021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lettucenin A 40V, Negative-QTOFsplash10-05mo-0950000000-6ed4031fd727a817dba72021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lettucenin A 10V, Positive-QTOFsplash10-0006-0090000000-250f7f03bbf18e8fd5e62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lettucenin A 20V, Positive-QTOFsplash10-0006-0090000000-55f8da2cb86438a6ef5b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lettucenin A 40V, Positive-QTOFsplash10-0gbi-1920000000-67126ca0cc7382fbb3702021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB015675
KNApSAcK IDC00020829
Chemspider ID155799
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound178999
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1856841
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.