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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:07:09 UTC

Update Date

2022-03-07 02:55:07 UTC

HMDB ID

HMDB0036931

Secondary Accession Numbers

HMDB36931

Metabolite Identification

Common Name

Tatridin B

Description

Tatridin B belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review a small amount of articles have been published on Tatridin B.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0036931
     RDKit          3D
Tatridin B
 39 40  0  0  0  0  0  0  0  0999 V2000
   -0.8502   -2.1271   -1.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526   -1.6119   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -1.4276    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382   -0.6851   -0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602   -1.4161   -1.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363   -1.0306   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5780   -1.5970    0.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    0.2003    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709    0.8020    1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    0.6346   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140    1.4412    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454    2.7509    0.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185    1.6097   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416    1.3921   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689    1.6119   -1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040    0.9479    1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154   -0.5451    1.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0196   -1.2882    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6180   -2.5388    0.4286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291   -2.4024   -2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -2.3057   -2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016   -2.4702    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367   -0.9632    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424   -0.6376   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    1.7043    1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731    0.3505    2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3340    1.2343   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907    1.0505    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926    3.0455   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.9407   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345    2.7038   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109    1.0891   -2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566    1.3823   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616    1.3239    1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753    1.3929    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038   -0.9934    2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462   -0.8071    2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173   -0.8252   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0008   -2.9362    1.1164 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18  2  1  0
 10  4  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
M  END


  Mrv0541 02241215522D          

 19 20  0  0  0  0            999 V2000
    0.2082   -1.9640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661   -1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553   -1.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347   -1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318    0.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061   -0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311   -0.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    1.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    1.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276    0.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454    0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317   -0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -0.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518   -1.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078   -0.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941    0.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7963    0.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2706    1.5735    0.0000 O   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
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036931

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C1=C\C(O)C2C(CC(=C)C(O)CC1)OC(=O)C2=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6-

> <INCHI_KEY>
KNEQPJSDSYNUHP-VURMDHGXSA-N

> <FORMULA>
C15H20O4

> <MOLECULAR_WEIGHT>
264.3169

> <EXACT_MASS>
264.136159128

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.99907218566647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,9-dihydroxy-6-methyl-3,10-dimethylidene-2H,3H,3aH,4H,7H,8H,9H,10H,11H,11aH-cyclodeca[b]furan-2-one

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
1.2981274499999995

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.611287240058747

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.621896300104267

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9654420275848334

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
71.9601

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,9-dihydroxy-6-methyl-3,10-dimethylidene-3aH,4H,7H,8H,9H,11H,11aH-cyclodeca[b]furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036931
     RDKit          3D
Tatridin B
 39 40  0  0  0  0  0  0  0  0999 V2000
   -0.8502   -2.1271   -1.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526   -1.6119   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -1.4276    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382   -0.6851   -0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602   -1.4161   -1.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363   -1.0306   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5780   -1.5970    0.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    0.2003    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709    0.8020    1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    0.6346   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140    1.4412    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454    2.7509    0.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185    1.6097   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416    1.3921   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689    1.6119   -1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040    0.9479    1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154   -0.5451    1.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0196   -1.2882    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6180   -2.5388    0.4286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291   -2.4024   -2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -2.3057   -2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016   -2.4702    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367   -0.9632    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424   -0.6376   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    1.7043    1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731    0.3505    2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3340    1.2343   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907    1.0505    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926    3.0455   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.9407   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345    2.7038   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109    1.0891   -2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566    1.3823   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616    1.3239    1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753    1.3929    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038   -0.9934    2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462   -0.8071    2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173   -0.8252   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0008   -2.9362    1.1164 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18  2  1  0
 10  4  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
M  END

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       0.389  -3.666   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.497  -2.406   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.970  -2.855   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.425  -2.352   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.351  -3.584   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.926   0.812   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.811  -0.450   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.351  -0.476   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.857   3.666   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.883   2.126   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.425   1.623   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.458   0.363   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.433  -1.177   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.882  -1.680   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.337  -3.150   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.308  -1.094   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.282   0.445   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.353   1.675   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.238   2.937   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4                                                            
CONECT    6    7   12                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12    6   11   13                                                  
CONECT   13    2   12   14                                                  
CONECT   14    7   13   15                                                  
CONECT   15   14                                                            
CONECT   16    4   17                                                       
CONECT   17   16   18                                                       
CONECT   18   10   17   19                                                  
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0036931
HETATM    1  C1  UNL     1      -0.850  -2.127  -1.777  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.753  -1.612  -0.547  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.594  -1.428   0.001  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.438  -0.685  -0.980  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.660  -1.416  -1.131  1.00  0.00           O  
HETATM    6  C5  UNL     1       3.536  -1.031  -0.127  1.00  0.00           C  
HETATM    7  O2  UNL     1       4.578  -1.597   0.224  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.006   0.200   0.470  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.371   0.802   1.573  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.945   0.635  -0.454  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.914   1.441   0.254  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.445   2.751   0.383  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.319   1.610  -0.549  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.542   1.392  -0.112  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.669   1.612  -1.057  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.804   0.948   1.255  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.915  -0.545   1.409  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.020  -1.288   0.128  1.00  0.00           C  
HETATM   19  O4  UNL     1      -2.618  -2.539   0.429  1.00  0.00           O  
HETATM   20  H1  UNL     1       0.029  -2.402  -2.356  1.00  0.00           H  
HETATM   21  H2  UNL     1      -1.799  -2.306  -2.279  1.00  0.00           H  
HETATM   22  H3  UNL     1       1.002  -2.470   0.173  1.00  0.00           H  
HETATM   23  H4  UNL     1       0.637  -0.963   1.001  1.00  0.00           H  
HETATM   24  H5  UNL     1       0.942  -0.638  -1.945  1.00  0.00           H  
HETATM   25  H6  UNL     1       2.878   1.704   1.875  1.00  0.00           H  
HETATM   26  H7  UNL     1       4.173   0.351   2.145  1.00  0.00           H  
HETATM   27  H8  UNL     1       2.334   1.234  -1.307  1.00  0.00           H  
HETATM   28  H9  UNL     1       0.791   1.051   1.254  1.00  0.00           H  
HETATM   29  H10 UNL     1       1.593   3.046  -0.558  1.00  0.00           H  
HETATM   30  H11 UNL     1      -0.171   1.941  -1.579  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.735   2.704  -1.342  1.00  0.00           H  
HETATM   32  H13 UNL     1      -2.511   1.089  -2.034  1.00  0.00           H  
HETATM   33  H14 UNL     1      -3.657   1.382  -0.607  1.00  0.00           H  
HETATM   34  H15 UNL     1      -1.062   1.324   1.988  1.00  0.00           H  
HETATM   35  H16 UNL     1      -2.775   1.393   1.640  1.00  0.00           H  
HETATM   36  H17 UNL     1      -1.104  -0.993   2.019  1.00  0.00           H  
HETATM   37  H18 UNL     1      -2.846  -0.807   2.004  1.00  0.00           H  
HETATM   38  H19 UNL     1      -2.717  -0.825  -0.603  1.00  0.00           H  
HETATM   39  H20 UNL     1      -2.001  -2.936   1.116  1.00  0.00           H  
CONECT    1    2    2   20   21
CONECT    2    3   18
CONECT    3    4   22   23
CONECT    4    5   10   24
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9    9   10
CONECT    9   25   26
CONECT   10   11   27
CONECT   11   12   13   28
CONECT   12   29
CONECT   13   14   14   30
CONECT   14   15   16
CONECT   15   31   32   33
CONECT   16   17   34   35
CONECT   17   18   36   37
CONECT   18   19   38
CONECT   19   39
END

HMDB0036931
     RDKit          3D
Tatridin B
 39 40  0  0  0  0  0  0  0  0999 V2000
   -0.8502   -2.1271   -1.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526   -1.6119   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -1.4276    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382   -0.6851   -0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602   -1.4161   -1.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363   -1.0306   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5780   -1.5970    0.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    0.2003    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709    0.8020    1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    0.6346   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140    1.4412    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454    2.7509    0.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185    1.6097   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416    1.3921   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689    1.6119   -1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040    0.9479    1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154   -0.5451    1.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0196   -1.2882    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6180   -2.5388    0.4286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291   -2.4024   -2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -2.3057   -2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016   -2.4702    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367   -0.9632    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424   -0.6376   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    1.7043    1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731    0.3505    2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3340    1.2343   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907    1.0505    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926    3.0455   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.9407   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345    2.7038   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109    1.0891   -2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566    1.3823   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616    1.3239    1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753    1.3929    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038   -0.9934    2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462   -0.8071    2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173   -0.8252   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0008   -2.9362    1.1164 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18  2  1  0
 10  4  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1b-Hydroxy-1-desoxotamirin	HMDB
Taridin b	HMDB
1-Epi-tatridin b	MeSH

Chemical Formula

C₁₅H₂₀O₄

Average Molecular Weight

264.3169

Monoisotopic Molecular Weight

264.136159128

IUPAC Name

4,9-dihydroxy-6-methyl-3,10-dimethylidene-2H,3H,3aH,4H,7H,8H,9H,10H,11H,11aH-cyclodeca[b]furan-2-one

Traditional Name

4,9-dihydroxy-6-methyl-3,10-dimethylidene-3aH,4H,7H,8H,9H,11H,11aH-cyclodeca[b]furan-2-one

CAS Registry Number

41653-76-3

SMILES

C\C1=C\C(O)C2C(CC(=C)C(O)CC1)OC(=O)C2=C

InChI Identifier

InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6-

InChI Key

KNEQPJSDSYNUHP-VURMDHGXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Germacrane sesquiterpenoid
Sesquiterpenoid
Gamma butyrolactone
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

bitter

Disposition

Biological location

Cell membrane (HMDB: HMDB0036931)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036931)

Source

Endogenous

Endogenous (HMDB: HMDB0036931)

Plant

Plant (HMDB: HMDB0036931)

Animal

Animal (HMDB: HMDB0036931)

Exogenous

Food

Food (HMDB: HMDB0036931)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036931)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036931)

Cellular process

Cell signaling (HMDB: HMDB0036931)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036931)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036931)

Nutrient

Nutrient (HMDB: HMDB0036931)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036931)

Emulsifier (HMDB: HMDB0036931)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1019 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.05 g/L	ALOGPS
logP	0.78	ALOGPS
logP	1.3	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	6.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	71.96 m³·mol⁻¹	ChemAxon
Polarizability	28 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	163.665	31661259
DarkChem	[M-H]-	152.442	31661259
DeepCCS	[M+H]+	164.795	30932474
DeepCCS	[M-H]-	162.437	30932474
DeepCCS	[M-2H]-	195.323	30932474
DeepCCS	[M+Na]+	170.888	30932474
AllCCS	[M+H]+	163.8	32859911
AllCCS	[M+H-H2O]+	160.1	32859911
AllCCS	[M+NH4]+	167.2	32859911
AllCCS	[M+Na]+	168.2	32859911
AllCCS	[M-H]-	164.3	32859911
AllCCS	[M+Na-2H]-	164.5	32859911
AllCCS	[M+HCOO]-	164.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tatridin B	C\C1=C\C(O)C2C(CC(=C)C(O)CC1)OC(=O)C2=C	3161.3	Standard polar	33892256
Tatridin B	C\C1=C\C(O)C2C(CC(=C)C(O)CC1)OC(=O)C2=C	2254.1	Standard non polar	33892256
Tatridin B	C\C1=C\C(O)C2C(CC(=C)C(O)CC1)OC(=O)C2=C	2449.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tatridin B,1TMS,isomer #1	C=C1CC2OC(=O)C(=C)C2C(O[Si](C)(C)C)/C=C(/C)CCC1O	2258.8	Semi standard non polar	33892256
Tatridin B,1TMS,isomer #2	C=C1CC2OC(=O)C(=C)C2C(O)/C=C(/C)CCC1O[Si](C)(C)C	2271.8	Semi standard non polar	33892256
Tatridin B,2TMS,isomer #1	C=C1CC2OC(=O)C(=C)C2C(O[Si](C)(C)C)/C=C(/C)CCC1O[Si](C)(C)C	2297.8	Semi standard non polar	33892256
Tatridin B,1TBDMS,isomer #1	C=C1CC2OC(=O)C(=C)C2C(O[Si](C)(C)C(C)(C)C)/C=C(/C)CCC1O	2480.6	Semi standard non polar	33892256
Tatridin B,1TBDMS,isomer #2	C=C1CC2OC(=O)C(=C)C2C(O)/C=C(/C)CCC1O[Si](C)(C)C(C)(C)C	2480.1	Semi standard non polar	33892256
Tatridin B,2TBDMS,isomer #1	C=C1CC2OC(=O)C(=C)C2C(O[Si](C)(C)C(C)(C)C)/C=C(/C)CCC1O[Si](C)(C)C(C)(C)C	2738.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tatridin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-8490000000-be396770d0d434a956cf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tatridin B GC-MS (2 TMS) - 70eV, Positive	splash10-004i-9008000000-63381eb35072ed705273	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tatridin B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tatridin B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tatridin B 10V, Positive-QTOF	splash10-00kb-0190000000-965e6da8a93c646619b7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tatridin B 20V, Positive-QTOF	splash10-004j-0790000000-3be809c33324f2333a79	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tatridin B 40V, Positive-QTOF	splash10-0fvl-9720000000-1336ea4cea401a307da9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tatridin B 10V, Negative-QTOF	splash10-03di-0090000000-827e92a6c76aa4b4005d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tatridin B 20V, Negative-QTOF	splash10-0292-0090000000-5abe315eb9edb6169f1b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tatridin B 40V, Negative-QTOF	splash10-066r-9110000000-4172e30b3a3af96299b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tatridin B 10V, Negative-QTOF	splash10-03di-0090000000-7dcdfe4b0d677baa733e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tatridin B 20V, Negative-QTOF	splash10-0002-0090000000-876694de3f225e9654b3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tatridin B 40V, Negative-QTOF	splash10-004i-0690000000-9004682bcc71b953e2d8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tatridin B 10V, Positive-QTOF	splash10-014j-0090000000-a7e2bf73f4b0296af2bd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tatridin B 20V, Positive-QTOF	splash10-00mk-0090000000-e972e2dfe3c8364ba36a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tatridin B 40V, Positive-QTOF	splash10-004i-0390000000-e4eba91df3ed75044496	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015900

KNApSAcK ID

C00011802

Chemspider ID

20136307

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20835504

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1858231

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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Showing metabocard for Tatridin B (HMDB0036931)

MOL for HMDB0036931 (Tatridin B)

3D MOL for HMDB0036931 (Tatridin B)

3D SDF for HMDB0036931 (Tatridin B)

3D-SDF for HMDB0036931 (Tatridin B)

PDB for HMDB0036931 (Tatridin B)

3D PDB for HMDB0036931 (Tatridin B)

SMILES for HMDB0036931 (Tatridin B)

INCHI for HMDB0036931 (Tatridin B)

Structure for HMDB0036931 (Tatridin B)

3D Structure for HMDB0036931 (Tatridin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra