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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:14:17 UTC

Update Date

2022-03-07 02:54:26 UTC

HMDB ID

HMDB0035282

Secondary Accession Numbers

HMDB35282

Metabolite Identification

Common Name

Solasodine

Description

Solasodine, also known as tomatidenol, belongs to the class of organic compounds known as spirosolanes and derivatives. These are steroidal alkaloids with a structure containing a spirosolane skeleton. Siporosolane is a polycyclic compound that is characterized by a 1-oxa-6-azaspiro[4.5]decane moiety where the oxolane ring is fused to a docosahydronaphth[2,1:4',5']indene ring system. Spirosolane arises from the conversion of a cholestane side-chain into a bicyclic system containing a piperidine and a tetrahydrofuran ring. Based on a literature review a significant number of articles have been published on Solasodine.

Structure

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


  Mrv0541 02241219152D          

 30 35  0  0  0  0            999 V2000
   -3.5645   -0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5645   -1.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494   -2.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355   -1.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355   -0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494   -0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205   -2.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067   -1.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067   -0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205   -0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    0.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    0.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    0.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868   -0.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677   -0.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868    0.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449    0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449    0.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323    0.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736    0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275    1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    1.8015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687    2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    2.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355   -0.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2687   -2.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  7  8  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

HMDB0035282
     RDKit          3D
Solasodine
 73 78  0  0  0  0  0  0  0  0999 V2000
   -7.2537   -1.6720    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8077   -1.7349    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5957   -0.6034   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3346   -0.2855    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2168   -0.4488    1.4213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9303   -1.6899    1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609   -1.2395    0.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -0.6712   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4865    0.6583    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5511    0.2036    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8859   -1.7726    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656   -1.8401    1.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -2.3333    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1806    0.0349   -0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    1.0607   -1.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051    1.9277   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    1.5322   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241219152D          

 30 35  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0035282

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1

> <INCHI_IDENTIFIER>
InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3

> <INCHI_KEY>
KWVISVAMQJWJSZ-UHFFFAOYSA-N

> <FORMULA>
C27H43NO2

> <MOLECULAR_WEIGHT>
413.6358

> <EXACT_MASS>
413.329379625

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
50.30636220135777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-en-16-ol

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.609877547333332

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204289505503816

> <JCHEM_PKA_STRONGEST_BASIC>
9.5416478856025

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
121.94680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
solassodine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035282
     RDKit          3D
Solasodine
 73 78  0  0  0  0  0  0  0  0999 V2000
   -7.2537   -1.6720    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8077   -1.7349    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5957   -0.6034   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1557   -0.2362   -0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346   -0.2855    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2168   -0.4488    1.4213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9303   -1.6899    1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609   -1.2395    0.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -0.6712   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393   -0.6749    0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865    0.6583    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    0.4280    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379    1.5652    1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384    1.0541    1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    0.2036    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9604   -0.3138    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8859   -1.7726    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656   -1.8401    1.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -2.3333    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456   -1.8017   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342   -0.2964   -0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389    0.2724   -2.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806    0.0349   -0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    1.0607   -1.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051    1.9277   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    1.5322   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201    2.8238    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230    0.8075   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775    1.0313    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720    2.1542    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9774   -1.7509   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4343   -0.7388    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3726   -2.5069    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7001   -2.6925   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2394    0.2513   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9957   -0.9442   -1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239    0.7413   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418   -0.9728   -1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893   -0.2081    2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4943   -1.7679    2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872   -2.5069    1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7666   -1.1763   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402   -1.5254    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938   -0.8457    1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    1.0729    1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362   -0.4451    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659    2.3489    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879    1.9793    2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9859    1.3779    1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6157    0.2814    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3893   -0.2173   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617   -2.3490   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1316   -1.6064    1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114   -3.4268    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931   -2.1642    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717   -2.0792   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -2.2739   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -0.3754   -2.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010    1.2833   -2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302    0.1944   -3.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -0.9099   -0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718    0.5137   -2.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183    1.6764   -1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303    2.0004   -2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9788    2.9782   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814    3.4821    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    3.3653   -0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    2.6363    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792    1.0437   -1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827    1.0143    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5469    1.8131    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357    2.5253   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087    2.9646    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
  7  2  1  0
 28  9  1  0
 29  5  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 30 73  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      -6.654  -1.699   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.654  -3.242   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.319  -4.014   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.986  -3.242   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.986  -1.699   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.319  -0.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.652  -4.014   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.319  -3.242   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.319  -1.699   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.652  -0.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.010  -0.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.010   0.605   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.319   1.372   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.652   0.605   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.469  -1.403   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.366  -0.161   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.469   1.076   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.817   0.309   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.817   1.835   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.366   2.306   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.100   0.976   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.484   1.657   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.585   3.195   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.301   4.050   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       3.917   3.363   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       7.968   3.880   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.010   2.149   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.016   3.808   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.986  -0.156   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.968  -4.050   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   29                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15                                                  
CONECT   12   11   13   17   27                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   12   16   20                                                  
CONECT   18   16   19                                                       
CONECT   19   18   20   21   25                                             
CONECT   20   17   19   28                                                  
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   19   24                                                       
CONECT   26   23                                                            
CONECT   27   12                                                            
CONECT   28   20                                                            
CONECT   29    5                                                            
CONECT   30    2                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   70    0
END

COMPND    HMDB0035282
HETATM    1  C1  UNL     1      -7.254  -1.672   0.693  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.808  -1.735   0.201  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.596  -0.603  -0.752  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.156  -0.236  -0.957  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.335  -0.285   0.298  1.00  0.00           C  
HETATM    6  N1  UNL     1      -4.217  -0.449   1.421  1.00  0.00           N  
HETATM    7  C6  UNL     1      -4.930  -1.690   1.414  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.361  -1.240   0.193  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.180  -0.671  -0.213  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.239  -0.675   0.979  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.487   0.658   0.950  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.945   0.428   0.745  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.838   1.565   1.121  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.238   1.054   1.072  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.551   0.204   0.110  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.960  -0.314   0.057  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.886  -1.773   0.458  1.00  0.00           C  
HETATM   18  O2  UNL     1       6.166  -1.840   1.824  1.00  0.00           O  
HETATM   19  C16 UNL     1       4.495  -2.333   0.259  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.846  -1.802  -0.999  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.634  -0.296  -0.937  1.00  0.00           C  
HETATM   22  C19 UNL     1       4.139   0.272  -2.251  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.181   0.035  -0.688  1.00  0.00           C  
HETATM   24  C21 UNL     1       1.717   1.061  -1.655  1.00  0.00           C  
HETATM   25  C22 UNL     1       0.605   1.928  -1.231  1.00  0.00           C  
HETATM   26  C23 UNL     1      -0.171   1.532  -0.030  1.00  0.00           C  
HETATM   27  C24 UNL     1      -0.620   2.824   0.672  1.00  0.00           C  
HETATM   28  C25 UNL     1      -1.423   0.808  -0.419  1.00  0.00           C  
HETATM   29  C26 UNL     1      -2.577   1.031   0.531  1.00  0.00           C  
HETATM   30  C27 UNL     1      -3.472   2.154   0.142  1.00  0.00           C  
HETATM   31  H1  UNL     1      -7.977  -1.751  -0.131  1.00  0.00           H  
HETATM   32  H2  UNL     1      -7.434  -0.739   1.262  1.00  0.00           H  
HETATM   33  H3  UNL     1      -7.373  -2.507   1.414  1.00  0.00           H  
HETATM   34  H4  UNL     1      -5.700  -2.693  -0.359  1.00  0.00           H  
HETATM   35  H5  UNL     1      -6.239   0.251  -0.467  1.00  0.00           H  
HETATM   36  H6  UNL     1      -5.996  -0.944  -1.752  1.00  0.00           H  
HETATM   37  H7  UNL     1      -4.124   0.741  -1.475  1.00  0.00           H  
HETATM   38  H8  UNL     1      -3.742  -0.973  -1.707  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.789  -0.208   2.337  1.00  0.00           H  
HETATM   40  H10 UNL     1      -5.494  -1.768   2.360  1.00  0.00           H  
HETATM   41  H11 UNL     1      -4.187  -2.507   1.320  1.00  0.00           H  
HETATM   42  H12 UNL     1      -0.767  -1.176  -1.092  1.00  0.00           H  
HETATM   43  H13 UNL     1       0.440  -1.525   0.845  1.00  0.00           H  
HETATM   44  H14 UNL     1      -0.794  -0.846   1.925  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.377   1.073   1.997  1.00  0.00           H  
HETATM   46  H16 UNL     1       2.236  -0.445   1.384  1.00  0.00           H  
HETATM   47  H17 UNL     1       2.766   2.349   0.341  1.00  0.00           H  
HETATM   48  H18 UNL     1       2.588   1.979   2.116  1.00  0.00           H  
HETATM   49  H19 UNL     1       4.986   1.378   1.816  1.00  0.00           H  
HETATM   50  H20 UNL     1       6.616   0.281   0.720  1.00  0.00           H  
HETATM   51  H21 UNL     1       6.389  -0.217  -0.966  1.00  0.00           H  
HETATM   52  H22 UNL     1       6.662  -2.349  -0.063  1.00  0.00           H  
HETATM   53  H23 UNL     1       7.132  -1.606   1.976  1.00  0.00           H  
HETATM   54  H24 UNL     1       4.611  -3.427   0.112  1.00  0.00           H  
HETATM   55  H25 UNL     1       3.893  -2.164   1.153  1.00  0.00           H  
HETATM   56  H26 UNL     1       4.472  -2.079  -1.870  1.00  0.00           H  
HETATM   57  H27 UNL     1       2.872  -2.274  -1.120  1.00  0.00           H  
HETATM   58  H28 UNL     1       5.018  -0.375  -2.543  1.00  0.00           H  
HETATM   59  H29 UNL     1       4.601   1.283  -2.124  1.00  0.00           H  
HETATM   60  H30 UNL     1       3.430   0.194  -3.074  1.00  0.00           H  
HETATM   61  H31 UNL     1       1.608  -0.910  -0.878  1.00  0.00           H  
HETATM   62  H32 UNL     1       1.472   0.514  -2.616  1.00  0.00           H  
HETATM   63  H33 UNL     1       2.618   1.676  -1.937  1.00  0.00           H  
HETATM   64  H34 UNL     1      -0.130   2.000  -2.089  1.00  0.00           H  
HETATM   65  H35 UNL     1       0.979   2.978  -1.132  1.00  0.00           H  
HETATM   66  H36 UNL     1       0.281   3.482   0.847  1.00  0.00           H  
HETATM   67  H37 UNL     1      -1.248   3.365  -0.038  1.00  0.00           H  
HETATM   68  H38 UNL     1      -1.049   2.636   1.654  1.00  0.00           H  
HETATM   69  H39 UNL     1      -1.779   1.044  -1.428  1.00  0.00           H  
HETATM   70  H40 UNL     1      -2.283   1.014   1.590  1.00  0.00           H  
HETATM   71  H41 UNL     1      -4.547   1.813   0.208  1.00  0.00           H  
HETATM   72  H42 UNL     1      -3.336   2.525  -0.873  1.00  0.00           H  
HETATM   73  H43 UNL     1      -3.409   2.965   0.926  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    7   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6    8   29
CONECT    6    7   39
CONECT    7   40   41
CONECT    8    9
CONECT    9   10   28   42
CONECT   10   11   43   44
CONECT   11   12   26   45
CONECT   12   13   23   46
CONECT   13   14   47   48
CONECT   14   15   15   49
CONECT   15   16   21
CONECT   16   17   50   51
CONECT   17   18   19   52
CONECT   18   53
CONECT   19   20   54   55
CONECT   20   21   56   57
CONECT   21   22   23
CONECT   22   58   59   60
CONECT   23   24   61
CONECT   24   25   62   63
CONECT   25   26   64   65
CONECT   26   27   28
CONECT   27   66   67   68
CONECT   28   29   69
CONECT   29   30   70
CONECT   30   71   72   73
END

HMDB0035282
     RDKit          3D
Solasodine
 73 78  0  0  0  0  0  0  0  0999 V2000
   -7.2537   -1.6720    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8077   -1.7349    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5957   -0.6034   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1557   -0.2362   -0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346   -0.2855    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2168   -0.4488    1.4213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9303   -1.6899    1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609   -1.2395    0.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -0.6712   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393   -0.6749    0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865    0.6583    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    0.4280    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379    1.5652    1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384    1.0541    1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    0.2036    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9604   -0.3138    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8859   -1.7726    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656   -1.8401    1.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -2.3333    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456   -1.8017   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342   -0.2964   -0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389    0.2724   -2.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806    0.0349   -0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    1.0607   -1.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051    1.9277   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    1.5322   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201    2.8238    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230    0.8075   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775    1.0313    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720    2.1542    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9774   -1.7509   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4343   -0.7388    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3726   -2.5069    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7001   -2.6925   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2394    0.2513   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9957   -0.9442   -1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239    0.7413   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418   -0.9728   -1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893   -0.2081    2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4943   -1.7679    2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872   -2.5069    1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7666   -1.1763   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402   -1.5254    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938   -0.8457    1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    1.0729    1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362   -0.4451    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659    2.3489    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879    1.9793    2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9859    1.3779    1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6157    0.2814    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3893   -0.2173   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617   -2.3490   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1316   -1.6064    1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114   -3.4268    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931   -2.1642    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717   -2.0792   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -2.2739   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -0.3754   -2.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010    1.2833   -2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302    0.1944   -3.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -0.9099   -0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718    0.5137   -2.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183    1.6764   -1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303    2.0004   -2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9788    2.9782   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814    3.4821    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    3.3653   -0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    2.6363    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792    1.0437   -1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827    1.0143    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5469    1.8131    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357    2.5253   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087    2.9646    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
  7  2  1  0
 28  9  1  0
 29  5  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Solasodine citrate, (3alpha,22alpha,25R)-isomer	MeSH
Solasodine, (3beta,22beta,25S)-isomer	MeSH
Tomatidenol	MeSH
Purapuridine	HMDB
Salasdine	HMDB
Salasodine	HMDB
Solancarpidine	HMDB
Solancarpine	HMDB
Solanidine S	HMDB
Solanidine-S	HMDB
Solasod-5-en-3 beta-ol	HMDB
Solasod-5-en-3beta -ol	HMDB
Solasodin	HMDB
Solasodine hydrochloride base	HMDB
Sosasodine	HMDB
Spirosol-5-en-3-ol	HMDB
Solasodine	MeSH

Chemical Formula

C₂₇H₄₃NO₂

Average Molecular Weight

413.6358

Monoisotopic Molecular Weight

413.329379625

IUPAC Name

5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-en-16-ol

Traditional Name

solassodine

CAS Registry Number

126-17-0

SMILES

CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1

InChI Identifier

InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3

InChI Key

KWVISVAMQJWJSZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as spirosolanes and derivatives. These are steroidal alkaloids with a structure containing a spirosolane skeleton. Siporosolane is a polycyclic compound that is characterized by a 1-oxa-6-azaspiro[4.5]Decane moiety where the oxolane ring is fused to a docosahydronaphth[2,1:4',5']Indene ring system. Spirosolane arises from the conversion of a cholestane side-chain into a bicyclic system containing a piperidine and a tetrahydrofuran ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal alkaloids

Direct Parent

Spirosolanes and derivatives

Alternative Parents

Substituents

Spirosolane skeleton
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
Azasteroid
Delta-5-steroid
Azaspirodecane
Alkaloid or derivatives
Piperidine
Cyclic alcohol
Tetrahydrofuran
Hemiaminal
Secondary alcohol
Oxacycle
Azacycle
Secondary aliphatic amine
Organoheterocyclic compound
Secondary amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Alcohol
Amine
Organonitrogen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0035282)

Source

Exogenous

Exogenous (HMDB: HMDB0035282)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Not Available

Androgen antagonist (HMDB: HMDB0035282)
Androgen antagonist (HMDB: HMDB0035282)

EC 3.1.1.8 (cholinesterase) inhibitor (HMDB: HMDB0035282)

Industrial application

Agriculture

Pesticide

Fungicide (HMDB: HMDB0035282)

Pesticide (HMDB: HMDB0035282)

Pharmaceutical industry

Antineoplastic agent

Antitumor (HMDB: HMDB0035282)

Contraceptive (HMDB: HMDB0035282)
Hepatoprotective (HMDB: HMDB0035282)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	200 - 201 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.038 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	0.00084 g/L	ALOGPS
logP	4.45	ALOGPS
logP	4.61	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	18.2	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	41.49 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	121.95 m³·mol⁻¹	ChemAxon
Polarizability	50.31 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	196.279	31661259
DarkChem	[M-H]-	192.245	31661259
DeepCCS	[M-2H]-	235.753	30932474
DeepCCS	[M+Na]+	211.105	30932474
AllCCS	[M+H]+	208.8	32859911
AllCCS	[M+H-H2O]+	206.6	32859911
AllCCS	[M+NH4]+	210.7	32859911
AllCCS	[M+Na]+	211.3	32859911
AllCCS	[M-H]-	205.6	32859911
AllCCS	[M+Na-2H]-	207.2	32859911
AllCCS	[M+HCOO]-	209.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Solasodine	CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1	2908.7	Standard polar	33892256
Solasodine	CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1	3280.5	Standard non polar	33892256
Solasodine	CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1	3428.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Solasodine,1TMS,isomer #1	CC1CCC2(NC1)OC1CC3C4CC=C5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C	3470.0	Semi standard non polar	33892256
Solasodine,1TMS,isomer #2	CC1CCC2(OC3CC4C5CC=C6CC(O)CCC6(C)C5CCC4(C)C3C2C)N([Si](C)(C)C)C1	3478.6	Semi standard non polar	33892256
Solasodine,2TMS,isomer #1	CC1CCC2(OC3CC4C5CC=C6CC(O[Si](C)(C)C)CCC6(C)C5CCC4(C)C3C2C)N([Si](C)(C)C)C1	3420.9	Semi standard non polar	33892256
Solasodine,2TMS,isomer #1	CC1CCC2(OC3CC4C5CC=C6CC(O[Si](C)(C)C)CCC6(C)C5CCC4(C)C3C2C)N([Si](C)(C)C)C1	3463.5	Standard non polar	33892256
Solasodine,1TBDMS,isomer #1	CC1CCC2(NC1)OC1CC3C4CC=C5CC(O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C1C2C	3704.5	Semi standard non polar	33892256
Solasodine,1TBDMS,isomer #2	CC1CCC2(OC3CC4C5CC=C6CC(O)CCC6(C)C5CCC4(C)C3C2C)N([Si](C)(C)C(C)(C)C)C1	3686.5	Semi standard non polar	33892256
Solasodine,2TBDMS,isomer #1	CC1CCC2(OC3CC4C5CC=C6CC(O[Si](C)(C)C(C)(C)C)CCC6(C)C5CCC4(C)C3C2C)N([Si](C)(C)C(C)(C)C)C1	3848.1	Semi standard non polar	33892256
Solasodine,2TBDMS,isomer #1	CC1CCC2(OC3CC4C5CC=C6CC(O[Si](C)(C)C(C)(C)C)CCC6(C)C5CCC4(C)C3C2C)N([Si](C)(C)C(C)(C)C)C1	4001.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Solasodine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000w-0129000000-c0f006faa45f6504b94a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Solasodine GC-MS (1 TMS) - 70eV, Positive	splash10-00di-2116900000-ffdb43be61543b5cdf31	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Solasodine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Solasodine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Solasodine LC-ESI-QTOF , positive-QTOF	splash10-03di-0000900000-e0308c250bfeb4a8e3f0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Solasodine LC-ESI-QTOF , positive-QTOF	splash10-03di-0100900000-885f5ba1460df2a81f9d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Solasodine LC-ESI-QTOF , positive-QTOF	splash10-0a4j-0910000000-83c702d144b914031b01	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solasodine 10V, Positive-QTOF	splash10-01ot-0009500000-894bee60ed0946470ec4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solasodine 20V, Positive-QTOF	splash10-0w91-0198200000-bd353c3bcebbb6b18195	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solasodine 40V, Positive-QTOF	splash10-0mpp-4298000000-ff41d9eaa787776766c6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solasodine 10V, Negative-QTOF	splash10-03di-0002900000-556f3f408a422b05cd8c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solasodine 20V, Negative-QTOF	splash10-03dl-0009600000-00a27d38d42e4d209801	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solasodine 40V, Negative-QTOF	splash10-0006-3119000000-6c61de8babead29f83fb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solasodine 10V, Positive-QTOF	splash10-01ot-0009500000-894bee60ed0946470ec4	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solasodine 20V, Positive-QTOF	splash10-0w91-0198200000-bd353c3bcebbb6b18195	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solasodine 40V, Positive-QTOF	splash10-0mpp-4298000000-ff41d9eaa787776766c6	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solasodine 10V, Negative-QTOF	splash10-03di-0002900000-556f3f408a422b05cd8c	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solasodine 20V, Negative-QTOF	splash10-03dl-0009600000-00a27d38d42e4d209801	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solasodine 40V, Negative-QTOF	splash10-0006-3119000000-6c61de8babead29f83fb	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solasodine 10V, Positive-QTOF	splash10-03di-0002900000-0a90221781aebad0d4ad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solasodine 20V, Positive-QTOF	splash10-03dj-1377900000-c3848916e815c4aa8126	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solasodine 40V, Positive-QTOF	splash10-006w-2941000000-15316ff6e3dbd8eff7a1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solasodine 10V, Negative-QTOF	splash10-03di-0000900000-c711d723aed1a4c0a919	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solasodine 20V, Negative-QTOF	splash10-03di-0001900000-d4db0d16b12f8c57b0f6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solasodine 40V, Negative-QTOF	splash10-03di-0029400000-17c2461a5822bb81c1e7	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Solasodine

METLIN ID

Not Available

PubChem Compound

5250

PDB ID

Not Available

ChEBI ID

565242

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1344321

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Pandurangan A, Khosa RL, Hemalatha S: Antinociceptive activity of steroid alkaloids isolated from Solanum trilobatum Linn. J Asian Nat Prod Res. 2010 Aug;12(8):691-5. doi: 10.1080/10286020.2010.497997. [PubMed:20706906 ]
Pandurangan A, Khosa RL, Hemalatha S: Anti-inflammatory activity of an alkaloid from Solanum trilobatum on acute and chronic inflammation models. Nat Prod Res. 2011 Jul;25(12):1132-41. doi: 10.1080/14786410903370783. [PubMed:21391109 ]
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 Solasodine (HMDB0035282)

MOL for HMDB0035282 (Solasodine)

3D MOL for HMDB0035282 (Solasodine)

3D SDF for HMDB0035282 (Solasodine)

3D-SDF for HMDB0035282 (Solasodine)

PDB for HMDB0035282 (Solasodine)

3D PDB for HMDB0035282 (Solasodine)

SMILES for HMDB0035282 (Solasodine)

INCHI for HMDB0035282 (Solasodine)

Structure for HMDB0035282 (Solasodine)

3D Structure for HMDB0035282 (Solasodine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra