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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:58:33 UTC

Update Date

2022-03-07 02:53:38 UTC

HMDB ID

HMDB0033262

Secondary Accession Numbers

HMDB33262

Metabolite Identification

Common Name

Solanolone

Description

Solanolone belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation. Solanolone is found, on average, in the highest concentration within potatos (Solanum tuberosum). This could make solanolone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Solanolone.

Structure

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

HMDB0033262
     RDKit          3D
Solanolone
 38 40  0  0  0  0  0  0  0  0999 V2000
    4.1720    1.5844    0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    0.6383    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959    0.7927    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143   -0.1016    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -1.1770   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705   -1.3636   -0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212   -0.4491   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625   -0.6445   -0.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268   -2.1108   -1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   -3.0309   -1.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -2.0491   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -3.3377   -0.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -1.0851    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140   -0.7720    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    0.5923    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432    1.6917    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982    2.5718   -0.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295    1.1862   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    0.6215   -1.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    0.1416    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8201    1.9322   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048    1.0413    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789    2.4025    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174    1.6605    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674   -2.2204   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.0127   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339   -1.8568   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -3.4528    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818   -1.6100    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941   -0.8783   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908   -1.5132    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3321    0.7827    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571    0.5616    1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624    2.3096    1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664    3.2900   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561    2.0522   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953    1.2017   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163    0.5847    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
  7  2  1  0
 20 13  1  0
 20  4  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  6 25  1  0
  8 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
M  END

  Mrv0541 05061307012D          

 20 22  0  0  0  0            999 V2000
    3.3000   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033262

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(O)C=C2C(=O)C(O)C3CCC(O)C(O)C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O5/c1-6-4-8-9(5-11(6)17)14(19)13(18)7-2-3-10(16)15(20)12(7)8/h4-5,7,10,12-13,15-18,20H,2-3H2,1H3

> <INCHI_KEY>
MBBMNXMKZBEZIP-UHFFFAOYSA-N

> <FORMULA>
C15H18O5

> <MOLECULAR_WEIGHT>
278.3004

> <EXACT_MASS>
278.115423686

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.842742782275497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,7,10-tetrahydroxy-6-methyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-one

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
0.31364976133333333

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.991492635831317

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.204123988273812

> <JCHEM_PKA_STRONGEST_BASIC>
-3.153526976964506

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
72.215

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,7,10-tetrahydroxy-6-methyl-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033262
     RDKit          3D
Solanolone
 38 40  0  0  0  0  0  0  0  0999 V2000
    4.1720    1.5844    0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    0.6383    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959    0.7927    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143   -0.1016    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -1.1770   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705   -1.3636   -0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212   -0.4491   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625   -0.6445   -0.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268   -2.1108   -1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   -3.0309   -1.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -2.0491   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -3.3377   -0.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -1.0851    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140   -0.7720    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    0.5923    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432    1.6917    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982    2.5718   -0.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295    1.1862   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    0.6215   -1.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    0.1416    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8201    1.9322   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048    1.0413    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789    2.4025    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174    1.6605    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674   -2.2204   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.0127   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339   -1.8568   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -3.4528    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818   -1.6100    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941   -0.8783   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908   -1.5132    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3321    0.7827    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571    0.5616    1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624    2.3096    1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664    3.2900   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561    2.0522   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953    1.2017   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163    0.5847    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
  7  2  1  0
 20 13  1  0
 20  4  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  6 25  1  0
  8 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  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       6.160  -4.207   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -0.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850  -2.874   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.390  -0.206   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.390  -2.874   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.770  -0.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.080  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.850  -0.206   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770  -2.874   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.160  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.540   1.127   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.080   1.127   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.770  -2.874   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.540  -4.207   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.700  -1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.770   2.461   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.850   2.461   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.540  -4.207   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    3    7                                                       
CONECT    3    2   10                                                       
CONECT    4    6    8                                                       
CONECT    5    9   11                                                       
CONECT    6    1    4   11                                                  
CONECT    7    2   12   13                                                  
CONECT    8    4    9   12                                                  
CONECT    9    5    8   14                                                  
CONECT   10    3   15   16                                                  
CONECT   11    5    6   17                                                  
CONECT   12    7    8   15                                                  
CONECT   13    7   14   18                                                  
CONECT   14    9   13   19                                                  
CONECT   15   10   12   20                                                  
CONECT   16   10                                                            
CONECT   17   11                                                            
CONECT   18   13                                                            
CONECT   19   14                                                            
CONECT   20   15                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0033262
HETATM    1  C1  UNL     1       4.172   1.584   0.777  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.133   0.638   0.303  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.796   0.793   0.577  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.814  -0.102   0.128  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.236  -1.177  -0.620  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.571  -1.364  -0.914  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.521  -0.449  -0.449  1.00  0.00           C  
HETATM    8  O1  UNL     1       4.862  -0.644  -0.749  1.00  0.00           O  
HETATM    9  C8  UNL     1       0.227  -2.111  -1.091  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.514  -3.031  -1.931  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.146  -2.049  -0.637  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.510  -3.338  -0.182  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.449  -1.085   0.448  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.914  -0.772   0.371  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.275   0.592   0.878  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.443   1.692   0.307  1.00  0.00           C  
HETATM   17  O4  UNL     1      -3.198   2.572  -0.472  1.00  0.00           O  
HETATM   18  C14 UNL     1      -1.229   1.186  -0.445  1.00  0.00           C  
HETATM   19  O5  UNL     1      -1.646   0.622  -1.642  1.00  0.00           O  
HETATM   20  C15 UNL     1      -0.589   0.142   0.468  1.00  0.00           C  
HETATM   21  H1  UNL     1       4.820   1.932  -0.030  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.805   1.041   1.528  1.00  0.00           H  
HETATM   23  H3  UNL     1       3.679   2.403   1.345  1.00  0.00           H  
HETATM   24  H4  UNL     1       1.517   1.661   1.172  1.00  0.00           H  
HETATM   25  H5  UNL     1       2.867  -2.220  -1.505  1.00  0.00           H  
HETATM   26  H6  UNL     1       5.550   0.013  -0.415  1.00  0.00           H  
HETATM   27  H7  UNL     1      -1.834  -1.857  -1.511  1.00  0.00           H  
HETATM   28  H8  UNL     1      -0.999  -3.453   0.666  1.00  0.00           H  
HETATM   29  H9  UNL     1      -1.282  -1.610   1.431  1.00  0.00           H  
HETATM   30  H10 UNL     1      -3.294  -0.878  -0.682  1.00  0.00           H  
HETATM   31  H11 UNL     1      -3.491  -1.513   0.964  1.00  0.00           H  
HETATM   32  H12 UNL     1      -4.332   0.783   0.596  1.00  0.00           H  
HETATM   33  H13 UNL     1      -3.257   0.562   1.992  1.00  0.00           H  
HETATM   34  H14 UNL     1      -2.062   2.310   1.167  1.00  0.00           H  
HETATM   35  H15 UNL     1      -2.566   3.290  -0.758  1.00  0.00           H  
HETATM   36  H16 UNL     1      -0.556   2.052  -0.593  1.00  0.00           H  
HETATM   37  H17 UNL     1      -2.395   1.202  -1.981  1.00  0.00           H  
HETATM   38  H18 UNL     1      -0.616   0.585   1.487  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3    7
CONECT    3    4   24
CONECT    4    5    5   20
CONECT    5    6    9
CONECT    6    7    7   25
CONECT    7    8
CONECT    8   26
CONECT    9   10   10   11
CONECT   11   12   13   27
CONECT   12   28
CONECT   13   14   20   29
CONECT   14   15   30   31
CONECT   15   16   32   33
CONECT   16   17   18   34
CONECT   17   35
CONECT   18   19   20   36
CONECT   19   37
CONECT   20   38
END

HMDB0033262
     RDKit          3D
Solanolone
 38 40  0  0  0  0  0  0  0  0999 V2000
    4.1720    1.5844    0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    0.6383    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959    0.7927    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143   -0.1016    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -1.1770   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705   -1.3636   -0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212   -0.4491   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625   -0.6445   -0.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268   -2.1108   -1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   -3.0309   -1.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -2.0491   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -3.3377   -0.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -1.0851    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140   -0.7720    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    0.5923    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432    1.6917    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982    2.5718   -0.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295    1.1862   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    0.6215   -1.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    0.1416    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8201    1.9322   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048    1.0413    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789    2.4025    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174    1.6605    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674   -2.2204   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.0127   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339   -1.8568   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -3.4528    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818   -1.6100    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941   -0.8783   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908   -1.5132    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3321    0.7827    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571    0.5616    1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624    2.3096    1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664    3.2900   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561    2.0522   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953    1.2017   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163    0.5847    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
  7  2  1  0
 20 13  1  0
 20  4  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  6 25  1  0
  8 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₁₈O₅

Average Molecular Weight

278.3004

Monoisotopic Molecular Weight

278.115423686

IUPAC Name

3,4,7,10-tetrahydroxy-6-methyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-one

Traditional Name

3,4,7,10-tetrahydroxy-6-methyl-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one

CAS Registry Number

105933-57-1

SMILES

CC1=C(O)C=C2C(=O)C(O)C3CCC(O)C(O)C3C2=C1

InChI Identifier

InChI=1S/C15H18O5/c1-6-4-8-9(5-11(6)17)14(19)13(18)7-2-3-10(16)15(20)12(7)8/h4-5,7,10,12-13,15-18,20H,2-3H2,1H3

InChI Key

MBBMNXMKZBEZIP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Hydrophenanthrenes

Direct Parent

Hydrophenanthrenes

Alternative Parents

Substituents

Hydrophenanthrene
Tetralin
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Cyclic alcohol
Secondary alcohol
Ketone
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033262)
Cytoplasm (HMDB: HMDB0033262)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033262)

Source

Exogenous

Exogenous (HMDB: HMDB0033262)

Food

Food (HMDB: HMDB0033262)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Endogenous

Plant

Plant (HMDB: HMDB0033262)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033262)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	11.4 g/L	ALOGPS
logP	0.13	ALOGPS
logP	0.31	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	9.2	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	72.22 m³·mol⁻¹	ChemAxon
Polarizability	28.84 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]+	164.72	31661259
DarkChem	[M-H]-	163.429	31661259
DeepCCS	[M+H]+	168.096	30932474
DeepCCS	[M-H]-	165.738	30932474
DeepCCS	[M-2H]-	198.867	30932474
DeepCCS	[M+Na]+	174.189	30932474
AllCCS	[M+H]+	165.5	32859911
AllCCS	[M+H-H2O]+	162.0	32859911
AllCCS	[M+NH4]+	168.8	32859911
AllCCS	[M+Na]+	169.7	32859911
AllCCS	[M-H]-	166.8	32859911
AllCCS	[M+Na-2H]-	166.6	32859911
AllCCS	[M+HCOO]-	166.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Solanolone	CC1=C(O)C=C2C(=O)C(O)C3CCC(O)C(O)C3C2=C1	3700.1	Standard polar	33892256
Solanolone	CC1=C(O)C=C2C(=O)C(O)C3CCC(O)C(O)C3C2=C1	2716.6	Standard non polar	33892256
Solanolone	CC1=C(O)C=C2C(=O)C(O)C3CCC(O)C(O)C3C2=C1	2716.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Solanolone,1TMS,isomer #1	CC1=CC2=C(C=C1O[Si](C)(C)C)C(=O)C(O)C1CCC(O)C(O)C21	2811.4	Semi standard non polar	33892256
Solanolone,1TMS,isomer #2	CC1=CC2=C(C=C1O)C(=O)C(O[Si](C)(C)C)C1CCC(O)C(O)C21	2739.5	Semi standard non polar	33892256
Solanolone,1TMS,isomer #3	CC1=CC2=C(C=C1O)C(=O)C(O)C1CCC(O[Si](C)(C)C)C(O)C21	2757.4	Semi standard non polar	33892256
Solanolone,1TMS,isomer #4	CC1=CC2=C(C=C1O)C(=O)C(O)C1CCC(O)C(O[Si](C)(C)C)C21	2748.0	Semi standard non polar	33892256
Solanolone,2TMS,isomer #1	CC1=CC2=C(C=C1O[Si](C)(C)C)C(=O)C(O[Si](C)(C)C)C1CCC(O)C(O)C21	2758.9	Semi standard non polar	33892256
Solanolone,2TMS,isomer #2	CC1=CC2=C(C=C1O[Si](C)(C)C)C(=O)C(O)C1CCC(O[Si](C)(C)C)C(O)C21	2752.5	Semi standard non polar	33892256
Solanolone,2TMS,isomer #3	CC1=CC2=C(C=C1O[Si](C)(C)C)C(=O)C(O)C1CCC(O)C(O[Si](C)(C)C)C21	2727.1	Semi standard non polar	33892256
Solanolone,2TMS,isomer #4	CC1=CC2=C(C=C1O)C(=O)C(O[Si](C)(C)C)C1CCC(O[Si](C)(C)C)C(O)C21	2610.6	Semi standard non polar	33892256
Solanolone,2TMS,isomer #5	CC1=CC2=C(C=C1O)C(=O)C(O[Si](C)(C)C)C1CCC(O)C(O[Si](C)(C)C)C21	2609.6	Semi standard non polar	33892256
Solanolone,2TMS,isomer #6	CC1=CC2=C(C=C1O)C(=O)C(O)C1CCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C21	2669.7	Semi standard non polar	33892256
Solanolone,3TMS,isomer #1	CC1=CC2=C(C=C1O[Si](C)(C)C)C(=O)C(O[Si](C)(C)C)C1CCC(O[Si](C)(C)C)C(O)C21	2629.5	Semi standard non polar	33892256
Solanolone,3TMS,isomer #2	CC1=CC2=C(C=C1O[Si](C)(C)C)C(=O)C(O[Si](C)(C)C)C1CCC(O)C(O[Si](C)(C)C)C21	2620.6	Semi standard non polar	33892256
Solanolone,3TMS,isomer #3	CC1=CC2=C(C=C1O[Si](C)(C)C)C(=O)C(O)C1CCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C21	2638.3	Semi standard non polar	33892256
Solanolone,3TMS,isomer #4	CC1=CC2=C(C=C1O)C(=O)C(O[Si](C)(C)C)C1CCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C21	2571.0	Semi standard non polar	33892256
Solanolone,4TMS,isomer #1	CC1=CC2=C(C=C1O[Si](C)(C)C)C(=O)C(O[Si](C)(C)C)C1CCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C21	2626.0	Semi standard non polar	33892256
Solanolone,1TBDMS,isomer #1	CC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C(=O)C(O)C1CCC(O)C(O)C21	3077.7	Semi standard non polar	33892256
Solanolone,1TBDMS,isomer #2	CC1=CC2=C(C=C1O)C(=O)C(O[Si](C)(C)C(C)(C)C)C1CCC(O)C(O)C21	2990.5	Semi standard non polar	33892256
Solanolone,1TBDMS,isomer #3	CC1=CC2=C(C=C1O)C(=O)C(O)C1CCC(O[Si](C)(C)C(C)(C)C)C(O)C21	3024.3	Semi standard non polar	33892256
Solanolone,1TBDMS,isomer #4	CC1=CC2=C(C=C1O)C(=O)C(O)C1CCC(O)C(O[Si](C)(C)C(C)(C)C)C21	3018.3	Semi standard non polar	33892256
Solanolone,2TBDMS,isomer #1	CC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C1CCC(O)C(O)C21	3235.8	Semi standard non polar	33892256
Solanolone,2TBDMS,isomer #2	CC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C(=O)C(O)C1CCC(O[Si](C)(C)C(C)(C)C)C(O)C21	3279.9	Semi standard non polar	33892256
Solanolone,2TBDMS,isomer #3	CC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C(=O)C(O)C1CCC(O)C(O[Si](C)(C)C(C)(C)C)C21	3245.0	Semi standard non polar	33892256
Solanolone,2TBDMS,isomer #4	CC1=CC2=C(C=C1O)C(=O)C(O[Si](C)(C)C(C)(C)C)C1CCC(O[Si](C)(C)C(C)(C)C)C(O)C21	3130.0	Semi standard non polar	33892256
Solanolone,2TBDMS,isomer #5	CC1=CC2=C(C=C1O)C(=O)C(O[Si](C)(C)C(C)(C)C)C1CCC(O)C(O[Si](C)(C)C(C)(C)C)C21	3123.7	Semi standard non polar	33892256
Solanolone,2TBDMS,isomer #6	CC1=CC2=C(C=C1O)C(=O)C(O)C1CCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C21	3202.8	Semi standard non polar	33892256
Solanolone,3TBDMS,isomer #1	CC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C1CCC(O[Si](C)(C)C(C)(C)C)C(O)C21	3368.4	Semi standard non polar	33892256
Solanolone,3TBDMS,isomer #2	CC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C1CCC(O)C(O[Si](C)(C)C(C)(C)C)C21	3357.5	Semi standard non polar	33892256
Solanolone,3TBDMS,isomer #3	CC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C(=O)C(O)C1CCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C21	3439.2	Semi standard non polar	33892256
Solanolone,3TBDMS,isomer #4	CC1=CC2=C(C=C1O)C(=O)C(O[Si](C)(C)C(C)(C)C)C1CCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C21	3302.7	Semi standard non polar	33892256
Solanolone,4TBDMS,isomer #1	CC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)C1CCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C21	3545.3	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 - Solanolone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gvk-1290000000-e6717515c0f2f6719762	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Solanolone GC-MS (4 TMS) - 70eV, Positive	splash10-0udi-5103790000-544dd548392b72d6000f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Solanolone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Solanolone 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 - Solanolone 10V, Positive-QTOF	splash10-01t9-0090000000-cff34c33ef921085e9d1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanolone 20V, Positive-QTOF	splash10-01r7-0390000000-7512daaf4b543df56b48	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanolone 40V, Positive-QTOF	splash10-0596-5960000000-2475fb5b775f1d79d26e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanolone 10V, Negative-QTOF	splash10-004i-0090000000-d6562ce8f2ad06eb061c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanolone 20V, Negative-QTOF	splash10-004i-0090000000-df194da8c1cc42d12e7e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanolone 40V, Negative-QTOF	splash10-0btj-1890000000-11802b1795a9ed7e2eb7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanolone 10V, Positive-QTOF	splash10-004i-0090000000-be37a24b86a99a226ed4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanolone 20V, Positive-QTOF	splash10-01t9-0090000000-6fba05b47120da18eb92	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanolone 40V, Positive-QTOF	splash10-066s-1930000000-44c409fa20b5ea699dca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanolone 10V, Negative-QTOF	splash10-004i-0090000000-abea1c522af17e3f81ae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanolone 20V, Negative-QTOF	splash10-004i-0090000000-7ac11bc2b80fa448eb3e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanolone 40V, Negative-QTOF	splash10-0ar4-1490000000-9416c432ccb04628a8fc	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB011285

KNApSAcK ID

C00057755

Chemspider ID

35013571

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751401

PDB ID

Not Available

ChEBI ID

174654

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Solanolone (HMDB0033262)

MOL for HMDB0033262 (Solanolone)

3D MOL for HMDB0033262 (Solanolone)

3D SDF for HMDB0033262 (Solanolone)

3D-SDF for HMDB0033262 (Solanolone)

PDB for HMDB0033262 (Solanolone)

3D PDB for HMDB0033262 (Solanolone)

SMILES for HMDB0033262 (Solanolone)

INCHI for HMDB0033262 (Solanolone)

Structure for HMDB0033262 (Solanolone)

3D Structure for HMDB0033262 (Solanolone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra