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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:49:27 UTC

Update Date

2022-03-07 02:54:38 UTC

HMDB ID

HMDB0035802

Secondary Accession Numbers

HMDB35802

Metabolite Identification

Common Name

S-Japonin

Description

S-Japonin belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. Based on a literature review a significant number of articles have been published on S-Japonin.

Structure

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

HMDB0035802
     RDKit          3D
S-Japonin
 51 52  0  0  0  0  0  0  0  0999 V2000
    8.1491   -0.7434    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1563   -1.7794   -0.1573 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584   -1.1862   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2075    0.0825    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446    0.6110   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    1.8298    0.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646   -0.1985   -0.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826    0.3275   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320   -0.2992    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423    0.6715    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326    0.1022    1.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051    0.9855   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    2.4449   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7067    0.9509   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647   -0.4143   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4206   -0.6449    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1815    0.4867    0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080   -1.9974    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4507   -1.4764   -0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490   -2.6672   -0.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -1.1691   -1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214    0.1735   -1.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    0.0603   -1.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.7776    1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    0.2849    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1335   -1.2417    1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416   -1.8515   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0223    0.7153    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    1.4076   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754   -0.2952    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3231   -1.3170    0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654    1.5890    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    0.2303    2.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921   -0.9918    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891    0.6479    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335    2.9678    0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812    2.5036   -1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7136    3.0181   -1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738    1.6397    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757    1.3746   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7829    0.6789    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.2390    1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0884    1.3897    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782   -2.5038   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0044   -1.9326    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883   -2.6568    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578   -1.9797   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074   -1.3528   -2.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373    0.7745   -2.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    0.7350   -2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.9752   -2.0141 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
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 15 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23  8  1  0
 22 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
M  END


  Mrv0541 05061308432D          

 23 24  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  2  0  0  0  0
 17 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18  6  1  0  0  0  0
 19  4  1  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  2  0  0  0  0
 22 15  1  0  0  0  0
 22 18  1  0  0  0  0
 23  5  1  0  0  0  0
 23  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035802

> <DATABASE_NAME>
hmdb

> <SMILES>
CS\C=C\C(=O)OC1CC(C)C2(C)CC(=C(C)C)C(=O)CC2C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O3S/c1-12(2)16-11-19(4)13(3)8-15(9-14(19)10-17(16)20)22-18(21)6-7-23-5/h6-7,13-15H,8-11H2,1-5H3/b7-6+

> <INCHI_KEY>
HDHDUJDLKYTRAS-VOTSOKGWSA-N

> <FORMULA>
C19H28O3S

> <MOLECULAR_WEIGHT>
336.489

> <EXACT_MASS>
336.175915452

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.1476784877848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,4a-dimethyl-7-oxo-6-(propan-2-ylidene)-decahydronaphthalen-2-yl (2E)-3-(methylsulfanyl)prop-2-enoate

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
4.433453369333334

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.480897859462252

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
96.41929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4a-dimethyl-7-oxo-6-(propan-2-ylidene)-hexahydro-1H-naphthalen-2-yl (2E)-3-(methylsulfanyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035802
     RDKit          3D
S-Japonin
 51 52  0  0  0  0  0  0  0  0999 V2000
    8.1491   -0.7434    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1563   -1.7794   -0.1573 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584   -1.1862   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2075    0.0825    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446    0.6110   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    1.8298    0.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646   -0.1985   -0.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826    0.3275   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320   -0.2992    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423    0.6715    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326    0.1022    1.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051    0.9855   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    2.4449   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7067    0.9509   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647   -0.4143   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4206   -0.6449    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1815    0.4867    0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080   -1.9974    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4507   -1.4764   -0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490   -2.6672   -0.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -1.1691   -1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214    0.1735   -1.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    0.0603   -1.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.7776    1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    0.2849    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1335   -1.2417    1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416   -1.8515   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0223    0.7153    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    1.4076   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754   -0.2952    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3231   -1.3170    0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654    1.5890    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    0.2303    2.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921   -0.9918    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891    0.6479    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335    2.9678    0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812    2.5036   -1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7136    3.0181   -1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738    1.6397    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757    1.3746   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7829    0.6789    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.2390    1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0884    1.3897    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782   -2.5038   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0044   -1.9326    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883   -2.6568    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578   -1.9797   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074   -1.3528   -2.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373    0.7745   -2.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    0.7350   -2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.9752   -2.0141 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
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 15 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23  8  1  0
 22 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
M  END

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       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  S   UNK     0      -2.667   4.620   0.000  0.00  0.00           S+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   19                                                            
CONECT    5   23                                                            
CONECT    6    7   18                                                       
CONECT    7    6   23                                                       
CONECT    8   13   15                                                       
CONECT    9   14   15                                                       
CONECT   10   14   17                                                       
CONECT   11   16   19                                                       
CONECT   12    1    2   16                                                  
CONECT   13    3    8   19                                                  
CONECT   14    9   10   19                                                  
CONECT   15    8    9   22                                                  
CONECT   16   11   12   17                                                  
CONECT   17   10   16   20                                                  
CONECT   18    6   21   22                                                  
CONECT   19    4   11   13   14                                             
CONECT   20   17                                                            
CONECT   21   18                                                            
CONECT   22   15   18                                                       
CONECT   23    5    7                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0035802
HETATM    1  C1  UNL     1       8.149  -0.743   0.944  1.00  0.00           C  
HETATM    2  S1  UNL     1       7.156  -1.779  -0.157  1.00  0.00           S  
HETATM    3  C2  UNL     1       5.458  -1.186  -0.237  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.208   0.082   0.017  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.845   0.611  -0.035  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.645   1.830   0.214  1.00  0.00           O  
HETATM    7  O2  UNL     1       2.765  -0.198  -0.352  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.483   0.328  -0.395  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.632  -0.299   0.717  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.542   0.671   0.872  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.433   0.102   1.926  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.205   0.986  -0.426  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.848   2.445  -0.774  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.707   0.951  -0.349  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.265  -0.414  -0.267  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.421  -0.645   0.310  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.182   0.487   0.893  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.008  -1.997   0.410  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.451  -1.476  -0.868  1.00  0.00           C  
HETATM   20  O3  UNL     1      -2.749  -2.667  -0.588  1.00  0.00           O  
HETATM   21  C17 UNL     1      -1.327  -1.169  -1.762  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.721   0.173  -1.599  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.760   0.060  -1.689  1.00  0.00           C  
HETATM   24  H1  UNL     1       7.664  -0.778   1.958  1.00  0.00           H  
HETATM   25  H2  UNL     1       8.212   0.285   0.564  1.00  0.00           H  
HETATM   26  H3  UNL     1       9.133  -1.242   1.056  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.642  -1.851  -0.489  1.00  0.00           H  
HETATM   28  H5  UNL     1       6.022   0.715   0.261  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.523   1.408  -0.147  1.00  0.00           H  
HETATM   30  H7  UNL     1       1.175  -0.295   1.679  1.00  0.00           H  
HETATM   31  H8  UNL     1       0.323  -1.317   0.500  1.00  0.00           H  
HETATM   32  H9  UNL     1      -0.065   1.589   1.335  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.896   0.230   2.915  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.592  -0.992   1.852  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.389   0.648   2.062  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.433   2.968   0.120  1.00  0.00           H  
HETATM   37  H14 UNL     1      -0.081   2.504  -1.553  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.714   3.018  -1.103  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.074   1.640   0.420  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.076   1.375  -1.330  1.00  0.00           H  
HETATM   41  H18 UNL     1      -4.783   0.679   1.904  1.00  0.00           H  
HETATM   42  H19 UNL     1      -6.261   0.239   1.004  1.00  0.00           H  
HETATM   43  H20 UNL     1      -5.088   1.390   0.227  1.00  0.00           H  
HETATM   44  H21 UNL     1      -5.078  -2.504  -0.574  1.00  0.00           H  
HETATM   45  H22 UNL     1      -6.004  -1.933   0.875  1.00  0.00           H  
HETATM   46  H23 UNL     1      -4.388  -2.657   1.078  1.00  0.00           H  
HETATM   47  H24 UNL     1      -0.558  -1.980  -1.627  1.00  0.00           H  
HETATM   48  H25 UNL     1      -1.707  -1.353  -2.813  1.00  0.00           H  
HETATM   49  H26 UNL     1      -1.037   0.775  -2.510  1.00  0.00           H  
HETATM   50  H27 UNL     1       1.216   0.735  -2.457  1.00  0.00           H  
HETATM   51  H28 UNL     1       1.073  -0.975  -2.014  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   28
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   23   29
CONECT    9   10   30   31
CONECT   10   11   12   32
CONECT   11   33   34   35
CONECT   12   13   14   22
CONECT   13   36   37   38
CONECT   14   15   39   40
CONECT   15   16   16   19
CONECT   16   17   18
CONECT   17   41   42   43
CONECT   18   44   45   46
CONECT   19   20   20   21
CONECT   21   22   47   48
CONECT   22   23   49
CONECT   23   50   51
END

HMDB0035802
     RDKit          3D
S-Japonin
 51 52  0  0  0  0  0  0  0  0999 V2000
    8.1491   -0.7434    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1563   -1.7794   -0.1573 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584   -1.1862   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2075    0.0825    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446    0.6110   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    1.8298    0.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646   -0.1985   -0.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826    0.3275   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320   -0.2992    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423    0.6715    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326    0.1022    1.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051    0.9855   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    2.4449   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7067    0.9509   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647   -0.4143   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4206   -0.6449    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1815    0.4867    0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080   -1.9974    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4507   -1.4764   -0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490   -2.6672   -0.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -1.1691   -1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214    0.1735   -1.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    0.0603   -1.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.7776    1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    0.2849    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1335   -1.2417    1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416   -1.8515   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0223    0.7153    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    1.4076   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754   -0.2952    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3231   -1.3170    0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654    1.5890    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    0.2303    2.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921   -0.9918    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891    0.6479    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335    2.9678    0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812    2.5036   -1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7136    3.0181   -1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738    1.6397    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757    1.3746   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7829    0.6789    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.2390    1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0884    1.3897    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782   -2.5038   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0044   -1.9326    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883   -2.6568    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578   -1.9797   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074   -1.3528   -2.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373    0.7745   -2.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    0.7350   -2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.9752   -2.0141 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
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 15 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23  8  1  0
 22 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,4a-Dimethyl-7-oxo-6-(propan-2-ylidene)-decahydronaphthalen-2-yl (2E)-3-(methylsulfanyl)prop-2-enoic acid	HMDB
4,4a-Dimethyl-7-oxo-6-(propan-2-ylidene)-decahydronaphthalen-2-yl (2E)-3-(methylsulphanyl)prop-2-enoate	HMDB
4,4a-Dimethyl-7-oxo-6-(propan-2-ylidene)-decahydronaphthalen-2-yl (2E)-3-(methylsulphanyl)prop-2-enoic acid	HMDB

Chemical Formula

C₁₉H₂₈O₃S

Average Molecular Weight

336.489

Monoisotopic Molecular Weight

336.175915452

IUPAC Name

4,4a-dimethyl-7-oxo-6-(propan-2-ylidene)-decahydronaphthalen-2-yl (2E)-3-(methylsulfanyl)prop-2-enoate

Traditional Name

4,4a-dimethyl-7-oxo-6-(propan-2-ylidene)-hexahydro-1H-naphthalen-2-yl (2E)-3-(methylsulfanyl)prop-2-enoate

CAS Registry Number

36031-35-3

SMILES

CS\C=C\C(=O)OC1CC(C)C2(C)CC(=C(C)C)C(=O)CC2C1

InChI Identifier

InChI=1S/C19H28O3S/c1-12(2)16-11-19(4)13(3)8-15(9-14(19)10-17(16)20)22-18(21)6-7-23-5/h6-7,13-15H,8-11H2,1-5H3/b7-6+

InChI Key

HDHDUJDLKYTRAS-VOTSOKGWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids

Alternative Parents

Substituents

Eremophilane sesquiterpenoid
Vinylogous thioester
Enoate ester
Acrylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Ketone
Thioenolether
Cyclic ketone
Sulfenyl compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organosulfur compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035802)

Source

Endogenous

Endogenous (HMDB: HMDB0035802)

Plant

Plant (HMDB: HMDB0035802)

Animal

Animal (HMDB: HMDB0035802)

Exogenous

Food

Food (HMDB: HMDB0035802)

Vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0035802)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035802)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035802)

Lipid metabolism pathway (HMDB: HMDB0035802)

Cellular process

Cell signaling (HMDB: HMDB0035802)

Biochemical process

Lipid transport (HMDB: HMDB0035802)

Role

Biological role

Energy source (HMDB: HMDB0035802)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035802)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	116.5 - 117 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.3 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	0.018 g/L	ALOGPS
logP	4.02	ALOGPS
logP	4.43	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	96.42 m³·mol⁻¹	ChemAxon
Polarizability	38.15 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]+	183.116	31661259
DarkChem	[M-H]-	179.808	31661259
DeepCCS	[M+H]+	184.82	30932474
DeepCCS	[M-H]-	182.389	30932474
DeepCCS	[M-2H]-	216.755	30932474
DeepCCS	[M+Na]+	192.118	30932474
AllCCS	[M+H]+	183.4	32859911
AllCCS	[M+H-H2O]+	180.7	32859911
AllCCS	[M+NH4]+	185.9	32859911
AllCCS	[M+Na]+	186.6	32859911
AllCCS	[M-H]-	185.4	32859911
AllCCS	[M+Na-2H]-	186.0	32859911
AllCCS	[M+HCOO]-	186.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.61 minutes	32390414
Predicted by Siyang on May 30, 2022	19.0867 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.66 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2994.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	547.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	226.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	244.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	248.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	810.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	956.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	80.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1523.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	560.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1759.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	479.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	475.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	275.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	502.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
S-Japonin	CS\C=C\C(=O)OC1CC(C)C2(C)CC(=C(C)C)C(=O)CC2C1	3394.0	Standard polar	33892256
S-Japonin	CS\C=C\C(=O)OC1CC(C)C2(C)CC(=C(C)C)C(=O)CC2C1	2568.9	Standard non polar	33892256
S-Japonin	CS\C=C\C(=O)OC1CC(C)C2(C)CC(=C(C)C)C(=O)CC2C1	2808.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
S-Japonin,1TMS,isomer #1	CS/C=C/C(=O)OC1CC(C)C2(C)CC(=C(C)C)C(O[Si](C)(C)C)=CC2C1	2716.4	Semi standard non polar	33892256
S-Japonin,1TMS,isomer #1	CS/C=C/C(=O)OC1CC(C)C2(C)CC(=C(C)C)C(O[Si](C)(C)C)=CC2C1	2613.3	Standard non polar	33892256
S-Japonin,1TBDMS,isomer #1	CS/C=C/C(=O)OC1CC(C)C2(C)CC(=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC2C1	2916.7	Semi standard non polar	33892256
S-Japonin,1TBDMS,isomer #1	CS/C=C/C(=O)OC1CC(C)C2(C)CC(=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC2C1	2814.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - S-Japonin GC-MS (Non-derivatized) - 70eV, Positive	splash10-01xx-1952000000-40af6bcea89768b83031	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-Japonin 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 - S-Japonin 10V, Positive-QTOF	splash10-000i-1479000000-030baf3c3b992c59730e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Japonin 20V, Positive-QTOF	splash10-0uy0-3981000000-3af7340135c15311e7a6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Japonin 40V, Positive-QTOF	splash10-0uxr-6920000000-60364e5c745446ed5db0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Japonin 10V, Negative-QTOF	splash10-000j-9078000000-ebad5a52f791fee55e83	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Japonin 20V, Negative-QTOF	splash10-000b-9051000000-61d5583c2ee8cf203f47	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Japonin 40V, Negative-QTOF	splash10-0002-9160000000-49b8592cbdb163268f6e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Japonin 10V, Negative-QTOF	splash10-000i-0492000000-14710c2bc834e7d2ff1c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Japonin 20V, Negative-QTOF	splash10-000j-6091000000-c70b58cde11e5f8b7725	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Japonin 40V, Negative-QTOF	splash10-014s-3090000000-71ee5f418ff35474a8a5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Japonin 10V, Positive-QTOF	splash10-000i-0096000000-ef105ad82f143566821f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Japonin 20V, Positive-QTOF	splash10-014i-3590000000-7192e904e387994154d8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Japonin 40V, Positive-QTOF	splash10-05mo-6970000000-972c876047cf61b9e7ea	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB014554

KNApSAcK ID

C00017015

Chemspider ID

35014024

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751866

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1851701

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.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for S-Japonin (HMDB0035802)

MOL for HMDB0035802 (S-Japonin)

3D MOL for HMDB0035802 (S-Japonin)

3D SDF for HMDB0035802 (S-Japonin)

3D-SDF for HMDB0035802 (S-Japonin)

PDB for HMDB0035802 (S-Japonin)

3D PDB for HMDB0035802 (S-Japonin)

SMILES for HMDB0035802 (S-Japonin)

INCHI for HMDB0035802 (S-Japonin)

Structure for HMDB0035802 (S-Japonin)

3D Structure for HMDB0035802 (S-Japonin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra