MiMeDB: Showing metabocard for Solanidine (MMDBc0000423)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:37:25 UTC

Update Date

2024-04-30 19:32:22 UTC

Metabolite ID

MMDBc0000423

Metabolite Identification

Common Name

Solanidine

Description

Solanidine is a steroidal alkaloid, and its glycosides have been reported to have caused poisoning in man and animals. Solanidine is present in sera of healthy individuals and in amounts dependent on their dietary potato consumption. (PMID: 4007882 ).

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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 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>
MMDBc0000423

> <DATABASE_NAME>
MIME

> <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

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

Molecular Formula

C₂₇H₄₃NO

Average Mass

397.6364

Monoisotopic Mass

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

Not Available

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 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted 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

Spectra

Not Available

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Bacteroidetes	1	Human appendix biopsy; Human stool; Human feces	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria/Eubacteria	Firmicutes	2	Human ; Human mucosa; Human supragingival plaque; Human subgingival plaque; Human feces	Indirect association between microbiota composition and metabolites measured in host biospecimen
Archaea	Euryarchaeota	1	Human feces; Human	Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Units	Age	Sex	Health Condition	Data Source	Reference
Human Blood	Detected and Quantified	0.00318	0.00243	uM	Adult (>18 years old)	Both	Normal	HMDB	6686191
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	25037050
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	29808030
Human Urine	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	32966057
Human Blood	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	32966057

External Links

HMDB ID

HMDB0003236

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

References

Synthesis Reference

Not Available

General References

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. doi: 10.1177/096032718500400209. [PubMed:4007882 ]
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. doi: 10.1152/jappl.1963.18.1.97. [PubMed:13944363 ]

Showing metabocard for Solanidine (MMDBc0000423)

MOL for #<Metabolite:0x00007f920d070b88>

3D MOL for #<Metabolite:0x00007f920d070b88>

3D SDF for #<Metabolite:0x00007f920d070b88>

3D-SDF for #<Metabolite:0x00007f920d070b88>

PDB for #<Metabolite:0x00007f920d070b88>

3D PDB for #<Metabolite:0x00007f920d070b88>

SMILES for #<Metabolite:0x00007f920d070b88>

INCHI for #<Metabolite:0x00007f920d070b88>

Structure for #<Metabolite:0x00007f920d070b88>

3D Structure for #<Metabolite:0x00007f920d070b88>