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

Functional Ontology

Physical Properties

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00lr-0119000000-09758005bcbc04782ff4	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0udl-1213900000-9122bd157f18325b320b	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001j-0009000000-5b0fb24be88683d068b5	2017-06-28	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001j-0139000000-911def26f967b66af0fa	2017-06-28	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0wti-1159000000-e91adb85d8cc7c4803c1	2017-06-28	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-b7424d5bd5a12fdf98d9	2017-06-28	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0009000000-68f4c5d2355e9a863c72	2017-06-28	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003u-5009000000-1267a2feb79a6babccfd	2017-06-28	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-9adef56b5a2ae287a34c	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0009000000-9adef56b5a2ae287a34c	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0009000000-7801b00b472dd0fa1eca	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0009000000-99dc14115be2ec86a844	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0139000000-2f8e89fdf0e2e16b8222	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002b-5921000000-d4f1d4372fb415196928	2021-09-24	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0udi-5910000000-da12df0b66b01e498980	2015-03-01	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

Biological Properties

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

Showing metabocard for Solanidine (MMDBc0000423)

MOL for #<Metabolite:0x00007fb7eb52fda0>

3D MOL for #<Metabolite:0x00007fb7eb52fda0>

3D SDF for #<Metabolite:0x00007fb7eb52fda0>

3D-SDF for #<Metabolite:0x00007fb7eb52fda0>

PDB for #<Metabolite:0x00007fb7eb52fda0>

3D PDB for #<Metabolite:0x00007fb7eb52fda0>

SMILES for #<Metabolite:0x00007fb7eb52fda0>

INCHI for #<Metabolite:0x00007fb7eb52fda0>

Structure for #<Metabolite:0x00007fb7eb52fda0>

3D Structure for #<Metabolite:0x00007fb7eb52fda0>