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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:12:50 UTC

Update Date

2022-03-07 02:54:48 UTC

HMDB ID

HMDB0036150

Secondary Accession Numbers

HMDB36150

Metabolite Identification

Common Name

4,11,13,15-Tetrahydroridentin B

Description

4,11,13,15-Tetrahydroridentin B belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton. Based on a literature review a small amount of articles have been published on 4,11,13,15-Tetrahydroridentin B.

Structure

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

HMDB0036150
     RDKit          3D
4,11,13,15-Tetrahydroridentin B
 43 45  0  0  0  0  0  0  0  0999 V2000
    4.3473   -0.4448    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -0.1282   -0.3980 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9623    1.3659   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605    2.1344   -0.9412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    1.6992   -0.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196    0.5438   -0.2152 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9085   -0.4964    0.3387 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4179   -1.8760    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319   -1.9758    0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096   -0.9067    0.2773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0940   -1.0932   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989    0.4490    0.6450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2259    1.5821    0.5935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7355    2.6821   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472    1.3348    0.2733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9450    1.7737   -1.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463   -0.0543    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897   -1.0134    1.0620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7325   -2.2791    1.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6925   -1.4659    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788   -0.4399    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1378    0.3117    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -0.5860   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375    0.3114   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509   -0.2662    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664   -2.5366    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953   -2.3001   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -2.9877    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431   -1.7903    1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023   -1.7519   -1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662   -1.7005   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747   -0.1885   -1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756    0.2816    1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975    2.1205    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    3.3349    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770    2.2672   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    3.3508   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    1.9738    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294    2.6108   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1072   -0.1364    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -0.4908   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842   -0.6272    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736   -2.5918    1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  7  2  1  0
 18 10  1  0
 12  6  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  6
  6 24  1  6
  7 25  1  1
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  1
 13 34  1  1
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  1
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  1
 19 43  1  0
M  END


  Mrv0541 02241209282D          

 20 22  0  0  0  0            999 V2000
   -1.0814    1.1254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7959    0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959   -0.1121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0814   -0.5246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3669   -0.1121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3669    0.7129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3475    1.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -0.5246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0620   -0.1121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0620    0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190   -1.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395   -1.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751   -0.6642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0814    1.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103   -0.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814   -1.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669   -0.9371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820   -0.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520   -2.1323    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  1  0  0  0
  9  8  1  0  0  0  0
  8 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 14  1  1  0  0  0
  3 15  1  1  0  0  0
  4 16  1  1  0  0  0
  6 17  1  1  0  0  0
  5 18  1  6  0  0  0
 13 19  1  6  0  0  0
 12 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036150

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]1(C)[C@H](O)C[C@H](O)[C@@H]2C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h7-13,16-17H,4-6H2,1-3H3/t7-,8-,9-,10-,11+,12+,13-,15-/m0/s1

> <INCHI_KEY>
GAPZIAIPNAGPQZ-UIUPBXLSSA-N

> <FORMULA>
C15H24O4

> <MOLECULAR_WEIGHT>
268.3487

> <EXACT_MASS>
268.167459256

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.566983943427516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,3aS,5aR,6R,8S,9R,9aS,9bS)-6,8-dihydroxy-3,5a,9-trimethyl-dodecahydronaphtho[1,2-b]furan-2-one

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.0295502886666665

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.156543062544007

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.419036502717692

> <JCHEM_PKA_STRONGEST_BASIC>
-2.859808616362498

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
69.6039

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aS,5aR,6R,8S,9R,9aS,9bS)-6,8-dihydroxy-3,5a,9-trimethyl-decahydronaphtho[1,2-b]furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036150
     RDKit          3D
4,11,13,15-Tetrahydroridentin B
 43 45  0  0  0  0  0  0  0  0999 V2000
    4.3473   -0.4448    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -0.1282   -0.3980 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9623    1.3659   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605    2.1344   -0.9412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    1.6992   -0.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196    0.5438   -0.2152 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9085   -0.4964    0.3387 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4179   -1.8760    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319   -1.9758    0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096   -0.9067    0.2773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0940   -1.0932   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989    0.4490    0.6450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2259    1.5821    0.5935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7355    2.6821   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472    1.3348    0.2733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9450    1.7737   -1.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463   -0.0543    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897   -1.0134    1.0620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7325   -2.2791    1.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6925   -1.4659    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788   -0.4399    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1378    0.3117    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -0.5860   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375    0.3114   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509   -0.2662    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664   -2.5366    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953   -2.3001   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -2.9877    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431   -1.7903    1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023   -1.7519   -1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662   -1.7005   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747   -0.1885   -1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756    0.2816    1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975    2.1205    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    3.3349    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770    2.2672   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    3.3508   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    1.9738    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294    2.6108   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1072   -0.1364    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -0.4908   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842   -0.6272    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736   -2.5918    1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  7  2  1  0
 18 10  1  0
 12  6  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  6
  6 24  1  6
  7 25  1  1
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  1
 13 34  1  1
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  1
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  1
 19 43  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  C   UNK     0      -2.019   2.101   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.352   1.331   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.352  -0.209   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.019  -0.979   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.685  -0.209   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.685   1.331   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.649   2.101   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.649  -0.979   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.982  -0.209   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.982   1.331   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.969  -2.486   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.500  -2.647   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.127  -1.240   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.019   3.641   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -4.686  -0.979   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.019  -2.519   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.685   2.871   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0      -0.685  -1.749   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       4.633  -0.920   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.270  -3.980   0.000  0.00  0.00           O+0
CONECT    1    2    6   14                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    6    8   18                                             
CONECT    6    1    7    5   17                                             
CONECT    7    6   10                                                       
CONECT    8    5    9   11                                                  
CONECT    9   10   13    8                                                  
CONECT   10    9    7                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13    9   12   19                                                  
CONECT   14    1                                                            
CONECT   15    3                                                            
CONECT   16    4                                                            
CONECT   17    6                                                            
CONECT   18    5                                                            
CONECT   19   13                                                            
CONECT   20   12                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0036150
HETATM    1  C1  UNL     1       4.347  -0.445   0.468  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.148  -0.128  -0.398  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.962   1.366  -0.518  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.860   2.134  -0.941  1.00  0.00           O  
HETATM    5  O2  UNL     1       1.673   1.699  -0.092  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.920   0.544  -0.215  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.908  -0.496   0.339  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.418  -1.876   0.182  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.032  -1.976   0.780  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.910  -0.907   0.277  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.094  -1.093  -1.185  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.299   0.449   0.645  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.226   1.582   0.593  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.735   2.682  -0.368  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.647   1.335   0.273  1.00  0.00           C  
HETATM   16  O3  UNL     1      -2.945   1.774  -1.040  1.00  0.00           O  
HETATM   17  C14 UNL     1      -3.146  -0.054   0.399  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.190  -1.013   1.062  1.00  0.00           C  
HETATM   19  O4  UNL     1      -2.733  -2.279   1.054  1.00  0.00           O  
HETATM   20  H1  UNL     1       4.692  -1.466   0.212  1.00  0.00           H  
HETATM   21  H2  UNL     1       4.079  -0.440   1.544  1.00  0.00           H  
HETATM   22  H3  UNL     1       5.138   0.312   0.303  1.00  0.00           H  
HETATM   23  H4  UNL     1       3.223  -0.586  -1.404  1.00  0.00           H  
HETATM   24  H5  UNL     1       0.738   0.311  -1.286  1.00  0.00           H  
HETATM   25  H6  UNL     1       2.051  -0.266   1.408  1.00  0.00           H  
HETATM   26  H7  UNL     1       2.066  -2.537   0.831  1.00  0.00           H  
HETATM   27  H8  UNL     1       1.495  -2.300  -0.827  1.00  0.00           H  
HETATM   28  H9  UNL     1      -0.393  -2.988   0.696  1.00  0.00           H  
HETATM   29  H10 UNL     1       0.143  -1.790   1.888  1.00  0.00           H  
HETATM   30  H11 UNL     1      -2.002  -1.752  -1.323  1.00  0.00           H  
HETATM   31  H12 UNL     1      -0.266  -1.701  -1.656  1.00  0.00           H  
HETATM   32  H13 UNL     1      -1.175  -0.189  -1.784  1.00  0.00           H  
HETATM   33  H14 UNL     1       0.076   0.282   1.702  1.00  0.00           H  
HETATM   34  H15 UNL     1      -1.197   2.121   1.593  1.00  0.00           H  
HETATM   35  H16 UNL     1       0.024   3.335   0.143  1.00  0.00           H  
HETATM   36  H17 UNL     1      -0.377   2.267  -1.305  1.00  0.00           H  
HETATM   37  H18 UNL     1      -1.602   3.351  -0.551  1.00  0.00           H  
HETATM   38  H19 UNL     1      -3.329   1.974   0.916  1.00  0.00           H  
HETATM   39  H20 UNL     1      -3.429   2.611  -1.072  1.00  0.00           H  
HETATM   40  H21 UNL     1      -4.107  -0.136   0.990  1.00  0.00           H  
HETATM   41  H22 UNL     1      -3.432  -0.491  -0.603  1.00  0.00           H  
HETATM   42  H23 UNL     1      -1.984  -0.627   2.080  1.00  0.00           H  
HETATM   43  H24 UNL     1      -2.774  -2.592   1.997  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    7   23
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   12   24
CONECT    7    8   25
CONECT    8    9   26   27
CONECT    9   10   28   29
CONECT   10   11   12   18
CONECT   11   30   31   32
CONECT   12   13   33
CONECT   13   14   15   34
CONECT   14   35   36   37
CONECT   15   16   17   38
CONECT   16   39
CONECT   17   18   40   41
CONECT   18   19   42
CONECT   19   43
END

HMDB0036150
     RDKit          3D
4,11,13,15-Tetrahydroridentin B
 43 45  0  0  0  0  0  0  0  0999 V2000
    4.3473   -0.4448    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -0.1282   -0.3980 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9623    1.3659   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605    2.1344   -0.9412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    1.6992   -0.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196    0.5438   -0.2152 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9085   -0.4964    0.3387 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4179   -1.8760    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319   -1.9758    0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096   -0.9067    0.2773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0940   -1.0932   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989    0.4490    0.6450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2259    1.5821    0.5935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7355    2.6821   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472    1.3348    0.2733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9450    1.7737   -1.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463   -0.0543    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897   -1.0134    1.0620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7325   -2.2791    1.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6925   -1.4659    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788   -0.4399    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1378    0.3117    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -0.5860   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375    0.3114   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509   -0.2662    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664   -2.5366    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953   -2.3001   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -2.9877    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431   -1.7903    1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023   -1.7519   -1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662   -1.7005   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747   -0.1885   -1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756    0.2816    1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975    2.1205    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    3.3349    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770    2.2672   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    3.3508   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    1.9738    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294    2.6108   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1072   -0.1364    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -0.4908   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842   -0.6272    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736   -2.5918    1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  7  2  1  0
 18 10  1  0
 12  6  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  6
  6 24  1  6
  7 25  1  1
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  1
 13 34  1  1
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  1
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  1
 19 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4alpha(15), 11beta(13)-Tetrahydroridentin b	HMDB

Chemical Formula

C₁₅H₂₄O₄

Average Molecular Weight

268.3487

Monoisotopic Molecular Weight

268.167459256

IUPAC Name

(3S,3aS,5aR,6R,8S,9R,9aS,9bS)-6,8-dihydroxy-3,5a,9-trimethyl-dodecahydronaphtho[1,2-b]furan-2-one

Traditional Name

(3S,3aS,5aR,6R,8S,9R,9aS,9bS)-6,8-dihydroxy-3,5a,9-trimethyl-decahydronaphtho[1,2-b]furan-2-one

CAS Registry Number

75991-58-1

SMILES

[H][C@@]12[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]1(C)[C@H](O)C[C@H](O)[C@@H]2C

InChI Identifier

InChI=1S/C15H24O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h7-13,16-17H,4-6H2,1-3H3/t7-,8-,9-,10-,11+,12+,13-,15-/m0/s1

InChI Key

GAPZIAIPNAGPQZ-UIUPBXLSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Eudesmanolides, secoeudesmanolides, and derivatives

Alternative Parents

Substituents

Eudesmanolide
Sesquiterpenoid
Naphthofuran
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036150)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036150)

Source

Endogenous

Endogenous (HMDB: HMDB0036150)

Plant

Plant (HMDB: HMDB0036150)
Coffea (HMDB: HMDB0036150)

Animal

Animal (HMDB: HMDB0036150)

Exogenous

Food

Food (HMDB: HMDB0036150)

Herb and spice

Herb

Dandelion (FooDB: FOOD00181)

Tea

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Beverages (FooDB: FOOD00870)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036150)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036150)

Cellular process

Cell signaling (HMDB: HMDB0036150)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036150)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036150)

Nutrient

Nutrient (HMDB: HMDB0036150)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036150)

Emulsifier (HMDB: HMDB0036150)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	141 - 142 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.62 g/L	ALOGPS
logP	0.71	ALOGPS
logP	1.03	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	14.42	ChemAxon
pKa (Strongest Basic)	-2.9	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	69.6 m³·mol⁻¹	ChemAxon
Polarizability	29.57 Å³	ChemAxon
Number of Rings	3	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]+	160.31	31661259
DarkChem	[M-H]-	159.535	31661259
DeepCCS	[M-2H]-	202.773	30932474
DeepCCS	[M+Na]+	177.42	30932474
AllCCS	[M+H]+	164.0	32859911
AllCCS	[M+H-H2O]+	160.6	32859911
AllCCS	[M+NH4]+	167.2	32859911
AllCCS	[M+Na]+	168.2	32859911
AllCCS	[M-H]-	169.0	32859911
AllCCS	[M+Na-2H]-	169.1	32859911
AllCCS	[M+HCOO]-	169.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,11,13,15-Tetrahydroridentin B	[H][C@@]12[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]1(C)[C@H](O)C[C@H](O)[C@@H]2C	3374.3	Standard polar	33892256
4,11,13,15-Tetrahydroridentin B	[H][C@@]12[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]1(C)[C@H](O)C[C@H](O)[C@@H]2C	2199.4	Standard non polar	33892256
4,11,13,15-Tetrahydroridentin B	[H][C@@]12[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]1(C)[C@H](O)C[C@H](O)[C@@H]2C	2490.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4,11,13,15-Tetrahydroridentin B,1TMS,isomer #1	C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]1O[Si](C)(C)C	2193.0	Semi standard non polar	33892256
4,11,13,15-Tetrahydroridentin B,1TMS,isomer #2	C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@@H](C)[C@@H](O[Si](C)(C)C)C[C@H]1O	2189.4	Semi standard non polar	33892256
4,11,13,15-Tetrahydroridentin B,2TMS,isomer #1	C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@@H](C)[C@@H](O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C	2205.0	Semi standard non polar	33892256
4,11,13,15-Tetrahydroridentin B,1TBDMS,isomer #1	C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C	2425.8	Semi standard non polar	33892256
4,11,13,15-Tetrahydroridentin B,1TBDMS,isomer #2	C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O	2435.0	Semi standard non polar	33892256
4,11,13,15-Tetrahydroridentin B,2TBDMS,isomer #1	C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C	2670.0	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 - 4,11,13,15-Tetrahydroridentin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fk9-0890000000-f088b10a81ba7c1eaa7a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,11,13,15-Tetrahydroridentin B GC-MS (2 TMS) - 70eV, Positive	splash10-0092-2139000000-d03f1ab72fc5e1cd7f39	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,11,13,15-Tetrahydroridentin 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 - 4,11,13,15-Tetrahydroridentin B 10V, Positive-QTOF	splash10-0uxr-0190000000-5109f0fa30402e9a8635	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,11,13,15-Tetrahydroridentin B 20V, Positive-QTOF	splash10-0v0r-0960000000-4f0c1b31671a406e965d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,11,13,15-Tetrahydroridentin B 40V, Positive-QTOF	splash10-00kr-5910000000-6ef176ef49116a20ae8c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,11,13,15-Tetrahydroridentin B 10V, Negative-QTOF	splash10-014i-0090000000-e167a33bb536de00ee04	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,11,13,15-Tetrahydroridentin B 20V, Negative-QTOF	splash10-00kb-0190000000-c1bccbcae119e234dc48	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,11,13,15-Tetrahydroridentin B 40V, Negative-QTOF	splash10-0v4i-2930000000-1b40b8bc6c01606eb86c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,11,13,15-Tetrahydroridentin B 10V, Positive-QTOF	splash10-014i-0390000000-8200856d8403c07384f5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,11,13,15-Tetrahydroridentin B 20V, Positive-QTOF	splash10-0gbd-0690000000-f2e0d60cd18baa32abd8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,11,13,15-Tetrahydroridentin B 40V, Positive-QTOF	splash10-000j-2920000000-6c86463a18d12d856599	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,11,13,15-Tetrahydroridentin B 10V, Negative-QTOF	splash10-014i-0090000000-9699a607ea019e68b5c3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,11,13,15-Tetrahydroridentin B 20V, Negative-QTOF	splash10-014i-0090000000-a398947045938d7308a3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,11,13,15-Tetrahydroridentin B 40V, Negative-QTOF	splash10-066r-3590000000-72e3a90d5db71e242b49	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

FDB015001

KNApSAcK ID

C00058192

Chemspider ID

30777158

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15540432

PDB ID

Not Available

ChEBI ID

169733

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
(). Zielinska, K., Kisiel, W., Sesquiterpenoids from roots of Taraxacum laevigatum and Taraxacum disseminatum, Phytochemistry 54 (2000) 791-794 [Structure]. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 4,11,13,15-Tetrahydroridentin B (HMDB0036150)

MOL for HMDB0036150 (4,11,13,15-Tetrahydroridentin B)

3D MOL for HMDB0036150 (4,11,13,15-Tetrahydroridentin B)

3D SDF for HMDB0036150 (4,11,13,15-Tetrahydroridentin B)

3D-SDF for HMDB0036150 (4,11,13,15-Tetrahydroridentin B)

PDB for HMDB0036150 (4,11,13,15-Tetrahydroridentin B)

3D PDB for HMDB0036150 (4,11,13,15-Tetrahydroridentin B)

SMILES for HMDB0036150 (4,11,13,15-Tetrahydroridentin B)

INCHI for HMDB0036150 (4,11,13,15-Tetrahydroridentin B)

Structure for HMDB0036150 (4,11,13,15-Tetrahydroridentin B)

3D Structure for HMDB0036150 (4,11,13,15-Tetrahydroridentin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra