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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 15:12:43 UTC

Update Date

2022-03-07 02:49:18 UTC

HMDB ID

HMDB0003236

Secondary Accession Numbers

HMDB03236

Metabolite Identification

Common Name

Solanidine

Description

Solanidine, also known as solatubin or solanid-5-en-3-ol, belongs to the class of organic compounds known as solanidines and derivatives. These are steroids with a structure based on the solanidane skeleton. Solanidane arises from the conversion of a cholestane side-chain into a bicyclic system. Thus, solanidine is considered to be a sterol. Based on a literature review a significant number of articles have been published on Solanidine.

Structure

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

HMDB03219.mol
  Mrv0541 02231219402D          

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M  END

HMDB0003236
     RDKit          3D
Solanidine
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HMDB03219.mol
  Mrv0541 02231219402D          

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  9 27  1  1  0  0  0
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 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 17 31  1  6  0  0  0
 20 32  1  6  0  0  0
 19 33  1  6  0  0  0
 22 34  1  6  0  0  0
 16 35  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0003236

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C

> <INCHI_IDENTIFIER>
InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1

> <INCHI_KEY>
JVKYZPBMZPJNAJ-OQFNDJACSA-N

> <FORMULA>
C27H43NO

> <MOLECULAR_WEIGHT>
397.6364

> <EXACT_MASS>
397.334465003

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
50.42514248560296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-ol

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
4.882535221666665

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204289505503816

> <JCHEM_PKA_STRONGEST_BASIC>
12.46848020823706

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
120.8574

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
solanidine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0003236
     RDKit          3D
Solanidine
 72 77  0  0  0  0  0  0  0  0999 V2000
   -6.4857    1.5869    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7657    0.7265    1.4497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9830   -0.7472    1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1828   -1.2630    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1146   -0.2794   -0.2829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9222   -0.9281   -1.0036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2401   -1.1812   -2.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047    0.1645   -0.8417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2197    0.6675    0.5632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0115    0.1707    1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    0.4055    0.3817 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4122   -0.1392    0.6716 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9300    0.2194    2.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626   -0.1323    2.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926   -0.1830    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6062   -0.5483    1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4608    0.5697    0.7761 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7956    0.1654    0.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323    1.1003   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5518    1.3735   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    0.1231   -0.2695 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2002   -1.0122   -1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997    0.4360   -0.4178 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7946    0.0601   -1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344    0.2241   -1.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857   -0.3109   -0.8394 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3321   -1.7889   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4440    0.0814    0.9780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3134    1.0870    1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3211    2.1683    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069    2.3664   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9562    0.9606   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2386    0.9434    2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7940   -1.3008    2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0600   -0.8683    0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7593   -2.2463    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8194   -1.4009   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4261    0.5952   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999   -1.8380   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535   -2.2226   -2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0144   -0.4524   -2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585   -0.9999   -3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618    0.9183   -1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307    1.7641    0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366    0.7932    2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -0.8679    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    1.4873    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617   -1.2435    0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    1.2688    2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -0.4023    2.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763   -0.3746    3.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8483   -0.6123    2.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8851   -1.5492    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3778    1.4107    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9890   -0.4659    1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3886    0.4469   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5454    2.0719   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411    1.6840   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099    2.1942    0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343   -0.7610   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630   -1.2281   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259   -1.9341   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    1.5546   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    0.7565   -2.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378   -0.9872   -2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -0.3351   -2.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039    1.3079   -2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -2.2199    0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856   -2.0878   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284   -2.2905   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202    1.3236    2.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1533    2.0242    0.9879 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
  6  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  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
  9 28  1  0
 28 29  1  0
 29  2  1  0
 28  5  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  1
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  6
  6 39  1  1
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  6
  9 44  1  6
 10 45  1  0
 10 46  1  0
 11 47  1  6
 12 48  1  1
 13 49  1  0
 13 50  1  0
 14 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  1
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  6
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 29 71  1  0
 29 72  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: HMDB03219.mol                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.585  -1.591   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.585  -3.131   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.251  -3.901   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.918  -3.131   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.918  -1.591   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.251  -0.821   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.584  -3.901   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.250  -3.131   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.250  -1.591   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.584  -0.821   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.083  -0.821   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.083   0.719   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.250   1.489   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.584   0.719   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.548  -1.297   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.453  -0.051   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.548   1.195   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.918   0.425   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       3.918   1.965   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.453   2.441   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.251  -0.345   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.585   0.425   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.585   1.965   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.251   2.735   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.914  -3.898   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.918  -0.056   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      -1.250  -0.056   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0       0.244   2.246   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      -2.584  -2.361   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.244  -2.347   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.149  -0.292   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0       1.979   3.901   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0       3.757   3.491   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0       7.914  -0.342   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0       3.355  -1.292   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   26                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   27                                             
CONECT   10    9    5   14   29                                             
CONECT   11    9   12   15   30                                             
CONECT   12   11   13   17   28                                             
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17   18   35                                             
CONECT   17   16   12   20   31                                             
CONECT   18   16   19   21                                                  
CONECT   19   18   20   24   33                                             
CONECT   20   19   17   32                                                  
CONECT   21   18   22                                                       
CONECT   22   21   23   34                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25    2                                                            
CONECT   26    5                                                            
CONECT   27    9                                                            
CONECT   28   12                                                            
CONECT   29   10                                                            
CONECT   30   11                                                            
CONECT   31   17                                                            
CONECT   32   20                                                            
CONECT   33   19                                                            
CONECT   34   22                                                            
CONECT   35   16                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   80    0
END

COMPND    HMDB0003236
HETATM    1  C1  UNL     1      -6.486   1.587   0.442  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.766   0.727   1.450  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.983  -0.747   1.204  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.183  -1.263   0.036  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.115  -0.279  -0.283  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.922  -0.928  -1.004  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.240  -1.181  -2.437  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.905   0.165  -0.842  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.220   0.668   0.563  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.012   0.171   1.375  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.054   0.405   0.382  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.412  -0.139   0.672  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.930   0.219   2.020  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.363  -0.132   2.107  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.193  -0.183   1.100  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.606  -0.548   1.319  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.461   0.570   0.776  1.00  0.00           C  
HETATM   18  O1  UNL     1       7.796   0.165   0.654  1.00  0.00           O  
HETATM   19  C18 UNL     1       6.032   1.100  -0.548  1.00  0.00           C  
HETATM   20  C19 UNL     1       4.552   1.373  -0.670  1.00  0.00           C  
HETATM   21  C20 UNL     1       3.743   0.123  -0.269  1.00  0.00           C  
HETATM   22  C21 UNL     1       4.200  -1.012  -1.165  1.00  0.00           C  
HETATM   23  C22 UNL     1       2.300   0.436  -0.418  1.00  0.00           C  
HETATM   24  C23 UNL     1       1.795   0.060  -1.804  1.00  0.00           C  
HETATM   25  C24 UNL     1       0.334   0.224  -1.993  1.00  0.00           C  
HETATM   26  C25 UNL     1      -0.486  -0.311  -0.839  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.332  -1.789  -0.783  1.00  0.00           C  
HETATM   28  N1  UNL     1      -3.444   0.081   0.978  1.00  0.00           N  
HETATM   29  C27 UNL     1      -4.313   1.087   1.586  1.00  0.00           C  
HETATM   30  H1  UNL     1      -7.321   2.168   0.895  1.00  0.00           H  
HETATM   31  H2  UNL     1      -5.807   2.366  -0.004  1.00  0.00           H  
HETATM   32  H3  UNL     1      -6.956   0.961  -0.353  1.00  0.00           H  
HETATM   33  H4  UNL     1      -6.239   0.943   2.452  1.00  0.00           H  
HETATM   34  H5  UNL     1      -5.794  -1.301   2.128  1.00  0.00           H  
HETATM   35  H6  UNL     1      -7.060  -0.868   0.938  1.00  0.00           H  
HETATM   36  H7  UNL     1      -4.759  -2.246   0.256  1.00  0.00           H  
HETATM   37  H8  UNL     1      -5.819  -1.401  -0.885  1.00  0.00           H  
HETATM   38  H9  UNL     1      -4.426   0.595  -0.852  1.00  0.00           H  
HETATM   39  H10 UNL     1      -2.700  -1.838  -0.412  1.00  0.00           H  
HETATM   40  H11 UNL     1      -3.554  -2.223  -2.630  1.00  0.00           H  
HETATM   41  H12 UNL     1      -4.014  -0.452  -2.755  1.00  0.00           H  
HETATM   42  H13 UNL     1      -2.359  -1.000  -3.110  1.00  0.00           H  
HETATM   43  H14 UNL     1      -2.062   0.918  -1.612  1.00  0.00           H  
HETATM   44  H15 UNL     1      -2.231   1.764   0.518  1.00  0.00           H  
HETATM   45  H16 UNL     1      -0.937   0.793   2.291  1.00  0.00           H  
HETATM   46  H17 UNL     1      -1.201  -0.868   1.640  1.00  0.00           H  
HETATM   47  H18 UNL     1       0.110   1.487   0.158  1.00  0.00           H  
HETATM   48  H19 UNL     1       1.462  -1.243   0.574  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.725   1.269   2.313  1.00  0.00           H  
HETATM   50  H21 UNL     1       1.360  -0.402   2.768  1.00  0.00           H  
HETATM   51  H22 UNL     1       3.776  -0.375   3.105  1.00  0.00           H  
HETATM   52  H23 UNL     1       5.848  -0.612   2.407  1.00  0.00           H  
HETATM   53  H24 UNL     1       5.885  -1.549   0.918  1.00  0.00           H  
HETATM   54  H25 UNL     1       6.378   1.411   1.514  1.00  0.00           H  
HETATM   55  H26 UNL     1       7.989  -0.466   1.385  1.00  0.00           H  
HETATM   56  H27 UNL     1       6.389   0.447  -1.397  1.00  0.00           H  
HETATM   57  H28 UNL     1       6.545   2.072  -0.706  1.00  0.00           H  
HETATM   58  H29 UNL     1       4.341   1.684  -1.692  1.00  0.00           H  
HETATM   59  H30 UNL     1       4.310   2.194   0.036  1.00  0.00           H  
HETATM   60  H31 UNL     1       4.134  -0.761  -2.242  1.00  0.00           H  
HETATM   61  H32 UNL     1       5.263  -1.228  -0.977  1.00  0.00           H  
HETATM   62  H33 UNL     1       3.626  -1.934  -0.989  1.00  0.00           H  
HETATM   63  H34 UNL     1       2.142   1.555  -0.354  1.00  0.00           H  
HETATM   64  H35 UNL     1       2.310   0.757  -2.513  1.00  0.00           H  
HETATM   65  H36 UNL     1       2.138  -0.987  -2.007  1.00  0.00           H  
HETATM   66  H37 UNL     1       0.024  -0.335  -2.890  1.00  0.00           H  
HETATM   67  H38 UNL     1       0.104   1.308  -2.150  1.00  0.00           H  
HETATM   68  H39 UNL     1      -0.469  -2.220   0.230  1.00  0.00           H  
HETATM   69  H40 UNL     1       0.686  -2.088  -1.108  1.00  0.00           H  
HETATM   70  H41 UNL     1      -1.028  -2.290  -1.481  1.00  0.00           H  
HETATM   71  H42 UNL     1      -4.020   1.324   2.616  1.00  0.00           H  
HETATM   72  H43 UNL     1      -4.153   2.024   0.988  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   29   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   28   38
CONECT    6    7    8   39
CONECT    7   40   41   42
CONECT    8    9   26   43
CONECT    9   10   28   44
CONECT   10   11   45   46
CONECT   11   12   26   47
CONECT   12   13   23   48
CONECT   13   14   49   50
CONECT   14   15   15   51
CONECT   15   16   21
CONECT   16   17   52   53
CONECT   17   18   19   54
CONECT   18   55
CONECT   19   20   56   57
CONECT   20   21   58   59
CONECT   21   22   23
CONECT   22   60   61   62
CONECT   23   24   63
CONECT   24   25   64   65
CONECT   25   26   66   67
CONECT   26   27
CONECT   27   68   69   70
CONECT   28   29
CONECT   29   71   72
END

HMDB0003236
     RDKit          3D
Solanidine
 72 77  0  0  0  0  0  0  0  0999 V2000
   -6.4857    1.5869    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7657    0.7265    1.4497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9830   -0.7472    1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1828   -1.2630    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1146   -0.2794   -0.2829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9222   -0.9281   -1.0036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2401   -1.1812   -2.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047    0.1645   -0.8417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2197    0.6675    0.5632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0115    0.1707    1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    0.4055    0.3817 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4122   -0.1392    0.6716 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9300    0.2194    2.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626   -0.1323    2.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926   -0.1830    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6062   -0.5483    1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4608    0.5697    0.7761 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7956    0.1654    0.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323    1.1003   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5518    1.3735   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    0.1231   -0.2695 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2002   -1.0122   -1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997    0.4360   -0.4178 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7946    0.0601   -1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344    0.2241   -1.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857   -0.3109   -0.8394 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3321   -1.7889   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4440    0.0814    0.9780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3134    1.0870    1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3211    2.1683    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069    2.3664   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9562    0.9606   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2386    0.9434    2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7940   -1.3008    2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0600   -0.8683    0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7593   -2.2463    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8194   -1.4009   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4261    0.5952   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999   -1.8380   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535   -2.2226   -2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0144   -0.4524   -2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585   -0.9999   -3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618    0.9183   -1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307    1.7641    0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366    0.7932    2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -0.8679    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    1.4873    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617   -1.2435    0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    1.2688    2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -0.4023    2.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763   -0.3746    3.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8483   -0.6123    2.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8851   -1.5492    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3778    1.4107    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9890   -0.4659    1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3886    0.4469   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5454    2.0719   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411    1.6840   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099    2.1942    0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343   -0.7610   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630   -1.2281   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259   -1.9341   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    1.5546   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    0.7565   -2.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378   -0.9872   -2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -0.3351   -2.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039    1.3079   -2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -2.2199    0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856   -2.0878   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284   -2.2905   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202    1.3236    2.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1533    2.0242    0.9879 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
  6  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  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
  9 28  1  0
 28 29  1  0
 29  2  1  0
 28  5  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  1
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  6
  6 39  1  1
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  6
  9 44  1  6
 10 45  1  0
 10 46  1  0
 11 47  1  6
 12 48  1  1
 13 49  1  0
 13 50  1  0
 14 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  1
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  6
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 29 71  1  0
 29 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Solanidine	ChEBI
(22R,25S)-Solanidanine	ChEBI
(22R,25S)-Solanidine	ChEBI
(2S,4AR,4BS,6as,6BR,7S,7ar,10S,12as,13as,13BS)-4a,6a,7,10-tetramethyl-2,3,4,4a,4b,5,6,6a,6b,7,7a,8,9,10,11,12a,13,13a,13b,14-icosahydro-1H-naphtho[2',1':4,5]indeno[1,2-b]indolizin-2-ol	ChEBI
(3beta)-Solanid-5-en-3-ol	ChEBI
3-beta-Solanid-5-en-3-ol	ChEBI
Solanid-5-en-3-beta-ol	ChEBI
Solanidin	ChEBI
Solatubin	ChEBI
Solatubine	ChEBI
(3b)-Solanid-5-en-3-ol	Generator
(3Β)-solanid-5-en-3-ol	Generator
3-b-Solanid-5-en-3-ol	Generator
3-Β-solanid-5-en-3-ol	Generator
Solanid-5-en-3-b-ol	Generator
Solanid-5-en-3-β-ol	Generator
Solanid-5-en-3beta-ol	HMDB
Solanid-5-en-3b-ol	HMDB
Solanid-5-en-3β-ol	HMDB
22R,25S-Solanidanine	HMDB
22R,25S-Solanidine	HMDB
3-b-Solanid-5-en-3-ol(9CL)	HMDB
3-beta-Solanid-5-en-3-ol(9CL)	HMDB
Solanid-5-en-3-ol	HMDB
Solanid-5-en-3-ol (acd/name 4.0)	HMDB
Solanid-5-en-3.beta.-ol	HMDB
Solanid-5-en-3beta-ol(8ci)	HMDB

Chemical Formula

C₂₇H₄₃NO

Average Molecular Weight

397.6364

Monoisotopic Molecular Weight

397.334465003

IUPAC Name

(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-ol

Traditional Name

solanidine

CAS Registry Number

80-78-4

SMILES

[H][C@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C

InChI Identifier

InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1

InChI Key

JVKYZPBMZPJNAJ-OQFNDJACSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as solanidines and derivatives. These are steroids with a structure based on the solanidane skeleton. Solanidane arises from the conversion of a cholestane side-chain into a bicyclic system.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal alkaloids

Direct Parent

Solanidines and derivatives

Alternative Parents

Substituents

Solanidane skeleton
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Azasteroid
Delta-5-steroid
Alkaloid or derivatives
Indolizidine
N-alkylpyrrolidine
Piperidine
Cyclic alcohol
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Organoheterocyclic compound
Azacycle
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Amine
Organooxygen compound
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

alkaloid (CHEBI:28374 )
organic heterohexacyclic compound (CHEBI:28374 )
steroid (CHEBI:28374 )
steroid alkaloid fundamental parent (CHEBI:28374 )
Solanidines and alkaloid derivatives (C06543 )
Steroidal alkaloids (C06543 )
Solanidines and alkaloid derivatives (LMST01150007 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	218.5 °C	Not Available
Boiling Point	503.10 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.02 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.372	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0004 g/L	ALOGPS
logP	4.93	ALOGPS
logP	4.88	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	18.2	ChemAxon
pKa (Strongest Basic)	12.47	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	23.47 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	120.86 m³·mol⁻¹	ChemAxon
Polarizability	50.43 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	194.142	31661259
DarkChem	[M-H]-	191.196	31661259
DeepCCS	[M-2H]-	222.983	30932474
DeepCCS	[M+Na]+	196.827	30932474
AllCCS	[M+H]+	204.8	32859911
AllCCS	[M+H-H2O]+	202.6	32859911
AllCCS	[M+NH4]+	206.8	32859911
AllCCS	[M+Na]+	207.4	32859911
AllCCS	[M-H]-	205.3	32859911
AllCCS	[M+Na-2H]-	206.6	32859911
AllCCS	[M+HCOO]-	208.3	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.	5.97 minutes	32390414
Predicted by Siyang on May 30, 2022	14.3861 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.8 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2594.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	193.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	221.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	261.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	618.5 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	695.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	168.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1193.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	519.7 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	1544.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	334.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	435.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	272.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	407.6 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	11.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Solanidine	[H][C@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C	2879.2	Standard polar	33892256
Solanidine	[H][C@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C	3280.0	Standard non polar	33892256
Solanidine	[H][C@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C	3418.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Solanidine,1TMS,isomer #1	C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[Si](C)(C)C)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1	3181.3	Semi standard non polar	33892256
Solanidine,1TBDMS,isomer #1	C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1	3460.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Solanidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00lr-0119000000-09758005bcbc04782ff4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Solanidine GC-MS (1 TMS) - 70eV, Positive	splash10-0udl-1213900000-9122bd157f18325b320b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Solanidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Solanidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0udi-5910000000-da12df0b66b01e498980	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanidine 10V, Positive-QTOF	splash10-001j-0009000000-5b0fb24be88683d068b5	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanidine 20V, Positive-QTOF	splash10-001j-0139000000-911def26f967b66af0fa	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanidine 40V, Positive-QTOF	splash10-0wti-1159000000-e91adb85d8cc7c4803c1	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanidine 10V, Negative-QTOF	splash10-0002-0009000000-b7424d5bd5a12fdf98d9	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanidine 20V, Negative-QTOF	splash10-0002-0009000000-68f4c5d2355e9a863c72	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanidine 40V, Negative-QTOF	splash10-003u-5009000000-1267a2feb79a6babccfd	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanidine 10V, Negative-QTOF	splash10-0002-0009000000-9adef56b5a2ae287a34c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanidine 20V, Negative-QTOF	splash10-0002-0009000000-9adef56b5a2ae287a34c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanidine 40V, Negative-QTOF	splash10-0006-0009000000-7801b00b472dd0fa1eca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanidine 10V, Positive-QTOF	splash10-0002-0009000000-99dc14115be2ec86a844	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanidine 20V, Positive-QTOF	splash10-0002-0139000000-2f8e89fdf0e2e16b8222	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanidine 40V, Positive-QTOF	splash10-002b-5921000000-d4f1d4372fb415196928	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.00318 +/- 0.00243 uM	Adult (>18 years old)	Both	Normal	6686191	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Solanidine

METLIN ID

3517

PubChem Compound

65727

PDB ID

Not Available

ChEBI ID

28374

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1586081

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

FARHI LE, EDWARDS AW, HOMMA T: Determination of dissolved N2 in blood by gas chromatography and (a-A)N2 difference. J Appl Physiol. 1963 Jan;18:97-106. [PubMed:13944363 ]
Harvey MH, McMillan M, Morgan MR, Chan HW: Solanidine is present in sera of healthy individuals and in amounts dependent on their dietary potato consumption. Hum Toxicol. 1985 Mar;4(2):187-94. [PubMed:4007882 ]

Showing metabocard for Solanidine (HMDB0003236)

MOL for HMDB0003236 (Solanidine)

3D MOL for HMDB0003236 (Solanidine)

3D SDF for HMDB0003236 (Solanidine)

3D-SDF for HMDB0003236 (Solanidine)

PDB for HMDB0003236 (Solanidine)

3D PDB for HMDB0003236 (Solanidine)

SMILES for HMDB0003236 (Solanidine)

INCHI for HMDB0003236 (Solanidine)

Structure for HMDB0003236 (Solanidine)

3D Structure for HMDB0003236 (Solanidine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra