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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:25 UTC

Update Date

2022-03-07 02:52:24 UTC

HMDB ID

HMDB0030048

Secondary Accession Numbers

HMDB30048

Metabolite Identification

Common Name

Smilagenin

Description

Smilagenin, also known as isosarsapogenin or tigogenin, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Thus, smilagenin is considered to be a sterol. Based on a literature review a significant number of articles have been published on Smilagenin.

Structure

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


  Mrv0541 02241218142D          

 36 41  0  0  0  0            999 V2000
   -2.7365   -0.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -0.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -1.8015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7365   -2.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0221   -1.8015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0221   -0.9765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3076   -0.5640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3076   -2.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931   -1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931   -0.9765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5931    0.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076    0.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9060   -0.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1878    0.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309    0.8859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 14 34  1  6  0  0  0
 18 35  1  6  0  0  0
 17 36  1  6  0  0  0
M  END

HMDB0030048
     RDKit          3D
Smilagenin
 74 79  0  0  0  0  0  0  0  0999 V2000
    3.6432   -0.4264    2.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241218142D          

 36 41  0  0  0  0            999 V2000
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   -3.4510   -0.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 20 23  1  1  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
  3 26  1  1  0  0  0
  6 27  1  1  0  0  0
 13 28  1  1  0  0  0
 25 29  1  6  0  0  0
 16 30  1  6  0  0  0
 20 22  1  6  0  0  0
  5 31  1  1  0  0  0
  7 32  1  6  0  0  0
 10 33  1  1  0  0  0
 14 34  1  6  0  0  0
 18 35  1  6  0  0  0
 17 36  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0030048

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
GMBQZIIUCVWOCD-UQHLGXRBSA-N

> <FORMULA>
C27H44O3

> <MOLECULAR_WEIGHT>
416.6365

> <EXACT_MASS>
416.329045274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
51.36666058743994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16'-ol

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
5.332884935333334

> <ALOGPS_LOGS>
-7.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.2963963211217

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3560752133131748

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
119.41590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
smilagenin

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030048
     RDKit          3D
Smilagenin
 74 79  0  0  0  0  0  0  0  0999 V2000
    3.6432   -0.4264    2.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -0.2026    0.7956 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7077    0.5701    1.0582 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8774    1.9047    0.3399 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5299    2.2279   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937    1.2759    0.3986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6991    1.0503   -0.2542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5977    2.2472    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272    1.8196    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4021    0.7275   -0.7101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8752    0.5660   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4528   -0.3982    0.2058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8139   -0.5045    0.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7818   -1.7499   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410   -1.5893    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274   -0.5221   -0.4866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2220   -1.1174   -1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766   -0.1617    0.3001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5085   -1.3552    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536   -1.0003    1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792    0.0195    0.4374 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6856   -0.5144   -0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    1.6603   -0.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    0.7984   -0.0037 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4596    0.0365   -1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4493   -0.9557   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4522   -0.1561    0.2592 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7632   -0.1932   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0244    1.2862    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7160    1.4426    0.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -1.4685    2.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.2521    2.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579    0.2966    2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166   -1.1397    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    0.7703    2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167    2.7109    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724    1.9767   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    3.2881   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5405    1.6215    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489    1.0595   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574    2.7108    1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105    3.0327   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2625    1.5234    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7043    2.6791    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671    1.1513   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1671    0.2083   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400    1.5818   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1883   -0.1207    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2704    0.3354   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9399   -1.9492   -1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2222   -2.5113    0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544   -1.4981    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309   -2.5658    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -1.1329   -2.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314   -0.4751   -2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796   -2.1535   -1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.1210    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2919   -1.8910   -0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602   -2.0916    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5865   -0.6324    2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614   -1.9152    1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545   -1.5900   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154    0.0819   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783   -0.4440   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -0.4947   -1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642    0.7125   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9027   -1.4882   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9288   -1.7250    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6233   -0.5261    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7861   -1.1104   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7917    0.6706   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6367   -0.2659    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2564    1.8654   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    1.7516    1.1474 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
  4 23  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 24  2  1  0
 21  3  1  0
 30 24  1  0
 21  6  1  0
 18  7  1  0
 16 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  6
  3 35  1  1
  4 36  1  1
  5 37  1  0
  5 38  1  0
  6 39  1  1
  7 40  1  6
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  6
 11 46  1  0
 11 47  1  0
 12 48  1  1
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  1
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  1
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.108  -1.053   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.442  -1.823   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.442  -3.363   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.108  -4.133   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.775  -3.363   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.775  -1.823   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.441  -1.053   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.441  -4.133   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.107  -3.363   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.107  -1.823   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.107   1.257   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.441   0.487   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.226   0.487   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.226  -1.053   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.691  -1.529   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.727   2.206   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.691   0.963   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.596  -0.283   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.084   0.116   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.164   1.654   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.498   3.964   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.164   3.194   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.498   0.884   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.832   1.654   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.832   3.194   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.776  -4.133   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.775  -0.283   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.226   2.027   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.165   3.964   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.727   3.746   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0      -3.775  -4.903   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.441  -2.593   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.107  -0.283   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.226  -2.593   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.685  -1.372   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.691   2.503   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8   31                                             
CONECT    6    1    7    5   27                                             
CONECT    7    6   12   10   32                                             
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    7   14   33                                             
CONECT   11   12   13                                                       
CONECT   12    7   11                                                       
CONECT   13   11   17   14   28                                             
CONECT   14   10   15   13   34                                             
CONECT   15   14   18                                                       
CONECT   16   17   20   30                                                  
CONECT   17   13   16   18   36                                             
CONECT   18   15   19   17   35                                             
CONECT   19   18   20                                                       
CONECT   20   19   16   23   22                                             
CONECT   21   22   25                                                       
CONECT   22   21   20                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21   29                                                  
CONECT   26    3                                                            
CONECT   27    6                                                            
CONECT   28   13                                                            
CONECT   29   25                                                            
CONECT   30   16                                                            
CONECT   31    5                                                            
CONECT   32    7                                                            
CONECT   33   10                                                            
CONECT   34   14                                                            
CONECT   35   18                                                            
CONECT   36   17                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

COMPND    HMDB0030048
HETATM    1  C1  UNL     1       3.643  -0.426   2.145  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.955  -0.203   0.796  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.708   0.570   1.058  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.877   1.905   0.340  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.530   2.228  -0.279  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.394   1.276   0.399  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.699   1.050  -0.254  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.598   2.247   0.095  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.027   1.820   0.302  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.402   0.727  -0.710  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.875   0.566  -0.777  1.00  0.00           C  
HETATM   12  C12 UNL     1      -6.453  -0.398   0.206  1.00  0.00           C  
HETATM   13  O1  UNL     1      -7.814  -0.505   0.018  1.00  0.00           O  
HETATM   14  C13 UNL     1      -5.782  -1.750  -0.077  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.341  -1.589   0.266  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.627  -0.522  -0.487  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.222  -1.117  -1.841  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.377  -0.162   0.300  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.508  -1.355   0.462  1.00  0.00           C  
HETATM   20  C19 UNL     1      -0.254  -1.000   1.232  1.00  0.00           C  
HETATM   21  C20 UNL     1       0.479   0.020   0.437  1.00  0.00           C  
HETATM   22  C21 UNL     1       0.686  -0.514  -0.958  1.00  0.00           C  
HETATM   23  O2  UNL     1       2.856   1.660  -0.589  1.00  0.00           O  
HETATM   24  C22 UNL     1       3.787   0.798  -0.004  1.00  0.00           C  
HETATM   25  C23 UNL     1       4.460   0.036  -1.127  1.00  0.00           C  
HETATM   26  C24 UNL     1       5.449  -0.956  -0.507  1.00  0.00           C  
HETATM   27  C25 UNL     1       6.452  -0.156   0.259  1.00  0.00           C  
HETATM   28  C26 UNL     1       7.763  -0.193  -0.528  1.00  0.00           C  
HETATM   29  C27 UNL     1       6.024   1.286   0.344  1.00  0.00           C  
HETATM   30  O3  UNL     1       4.716   1.443   0.774  1.00  0.00           O  
HETATM   31  H1  UNL     1       3.975  -1.468   2.258  1.00  0.00           H  
HETATM   32  H2  UNL     1       2.913  -0.252   2.989  1.00  0.00           H  
HETATM   33  H3  UNL     1       4.458   0.297   2.316  1.00  0.00           H  
HETATM   34  H4  UNL     1       2.817  -1.140   0.247  1.00  0.00           H  
HETATM   35  H5  UNL     1       1.520   0.770   2.120  1.00  0.00           H  
HETATM   36  H6  UNL     1       2.117   2.711   1.061  1.00  0.00           H  
HETATM   37  H7  UNL     1       0.572   1.977  -1.358  1.00  0.00           H  
HETATM   38  H8  UNL     1       0.250   3.288  -0.128  1.00  0.00           H  
HETATM   39  H9  UNL     1      -0.541   1.622   1.441  1.00  0.00           H  
HETATM   40  H10 UNL     1      -1.649   1.059  -1.373  1.00  0.00           H  
HETATM   41  H11 UNL     1      -2.257   2.711   1.054  1.00  0.00           H  
HETATM   42  H12 UNL     1      -2.510   3.033  -0.677  1.00  0.00           H  
HETATM   43  H13 UNL     1      -4.263   1.523   1.326  1.00  0.00           H  
HETATM   44  H14 UNL     1      -4.704   2.679   0.055  1.00  0.00           H  
HETATM   45  H15 UNL     1      -4.067   1.151  -1.704  1.00  0.00           H  
HETATM   46  H16 UNL     1      -6.167   0.208  -1.800  1.00  0.00           H  
HETATM   47  H17 UNL     1      -6.340   1.582  -0.694  1.00  0.00           H  
HETATM   48  H18 UNL     1      -6.188  -0.121   1.257  1.00  0.00           H  
HETATM   49  H19 UNL     1      -8.270   0.335  -0.145  1.00  0.00           H  
HETATM   50  H20 UNL     1      -5.940  -1.949  -1.164  1.00  0.00           H  
HETATM   51  H21 UNL     1      -6.222  -2.511   0.571  1.00  0.00           H  
HETATM   52  H22 UNL     1      -4.254  -1.498   1.368  1.00  0.00           H  
HETATM   53  H23 UNL     1      -3.831  -2.566   0.019  1.00  0.00           H  
HETATM   54  H24 UNL     1      -4.176  -1.133  -2.436  1.00  0.00           H  
HETATM   55  H25 UNL     1      -2.531  -0.475  -2.387  1.00  0.00           H  
HETATM   56  H26 UNL     1      -2.880  -2.153  -1.749  1.00  0.00           H  
HETATM   57  H27 UNL     1      -2.751   0.121   1.328  1.00  0.00           H  
HETATM   58  H28 UNL     1      -1.292  -1.891  -0.483  1.00  0.00           H  
HETATM   59  H29 UNL     1      -2.060  -2.092   1.101  1.00  0.00           H  
HETATM   60  H30 UNL     1      -0.586  -0.632   2.233  1.00  0.00           H  
HETATM   61  H31 UNL     1       0.361  -1.915   1.305  1.00  0.00           H  
HETATM   62  H32 UNL     1       0.955  -1.590  -0.953  1.00  0.00           H  
HETATM   63  H33 UNL     1       1.415   0.082  -1.538  1.00  0.00           H  
HETATM   64  H34 UNL     1      -0.278  -0.444  -1.502  1.00  0.00           H  
HETATM   65  H35 UNL     1       3.736  -0.495  -1.744  1.00  0.00           H  
HETATM   66  H36 UNL     1       5.064   0.712  -1.762  1.00  0.00           H  
HETATM   67  H37 UNL     1       5.903  -1.488  -1.393  1.00  0.00           H  
HETATM   68  H38 UNL     1       4.929  -1.725   0.068  1.00  0.00           H  
HETATM   69  H39 UNL     1       6.623  -0.526   1.291  1.00  0.00           H  
HETATM   70  H40 UNL     1       7.786  -1.110  -1.186  1.00  0.00           H  
HETATM   71  H41 UNL     1       7.792   0.671  -1.227  1.00  0.00           H  
HETATM   72  H42 UNL     1       8.637  -0.266   0.128  1.00  0.00           H  
HETATM   73  H43 UNL     1       6.256   1.865  -0.573  1.00  0.00           H  
HETATM   74  H44 UNL     1       6.668   1.752   1.147  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   24   34
CONECT    3    4   21   35
CONECT    4    5   23   36
CONECT    5    6   37   38
CONECT    6    7   21   39
CONECT    7    8   18   40
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   16   45
CONECT   11   12   46   47
CONECT   12   13   14   48
CONECT   13   49
CONECT   14   15   50   51
CONECT   15   16   52   53
CONECT   16   17   18
CONECT   17   54   55   56
CONECT   18   19   57
CONECT   19   20   58   59
CONECT   20   21   60   61
CONECT   21   22
CONECT   22   62   63   64
CONECT   23   24
CONECT   24   25   30
CONECT   25   26   65   66
CONECT   26   27   67   68
CONECT   27   28   29   69
CONECT   28   70   71   72
CONECT   29   30   73   74
END

HMDB0030048
     RDKit          3D
Smilagenin
 74 79  0  0  0  0  0  0  0  0999 V2000
    3.6432   -0.4264    2.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -0.2026    0.7956 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7077    0.5701    1.0582 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8774    1.9047    0.3399 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5299    2.2279   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937    1.2759    0.3986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6991    1.0503   -0.2542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5977    2.2472    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272    1.8196    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4021    0.7275   -0.7101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8752    0.5660   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4528   -0.3982    0.2058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8139   -0.5045    0.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7818   -1.7499   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410   -1.5893    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274   -0.5221   -0.4866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2220   -1.1174   -1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766   -0.1617    0.3001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5085   -1.3552    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536   -1.0003    1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792    0.0195    0.4374 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6856   -0.5144   -0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    1.6603   -0.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    0.7984   -0.0037 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4596    0.0365   -1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4493   -0.9557   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4522   -0.1561    0.2592 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7632   -0.1932   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0244    1.2862    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7160    1.4426    0.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -1.4685    2.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.2521    2.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579    0.2966    2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166   -1.1397    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    0.7703    2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167    2.7109    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724    1.9767   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    3.2881   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5405    1.6215    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489    1.0595   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574    2.7108    1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105    3.0327   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2625    1.5234    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7043    2.6791    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671    1.1513   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1671    0.2083   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400    1.5818   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1883   -0.1207    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2704    0.3354   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9399   -1.9492   -1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2222   -2.5113    0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544   -1.4981    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309   -2.5658    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -1.1329   -2.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314   -0.4751   -2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796   -2.1535   -1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.1210    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2919   -1.8910   -0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602   -2.0916    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5865   -0.6324    2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614   -1.9152    1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545   -1.5900   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154    0.0819   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783   -0.4440   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -0.4947   -1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642    0.7125   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9027   -1.4882   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9288   -1.7250    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6233   -0.5261    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7861   -1.1104   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7917    0.6706   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6367   -0.2659    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2564    1.8654   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    1.7516    1.1474 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
  4 23  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 24  2  1  0
 21  3  1  0
 30 24  1  0
 21  6  1  0
 18  7  1  0
 16 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  6
  3 35  1  1
  4 36  1  1
  5 37  1  0
  5 38  1  0
  6 39  1  1
  7 40  1  6
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  6
 11 46  1  0
 11 47  1  0
 12 48  1  1
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  1
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  1
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isosarsapogenin	ChEBI
(25R)-5beta-Spirostan-3beta-ol	Kegg
(25R)-5b-Spirostan-3b-ol	Generator
(25R)-5Β-spirostan-3β-ol	Generator
Epi-sarsasapogenin	MeSH
Epismilagenin	MeSH
Sarsaponin	MeSH
Sarsasapogenin	MeSH
Sarsasapogenin, (3beta,5alpha,25R)-isomer	MeSH
Sarsasapogenin, (3beta,5alpha,25S)-isomer	MeSH
Sarsasapogenin, (3beta,5beta)-isomer	MeSH
Sarsasapogenin, (3beta,5beta,25R)-isomer	MeSH
Sarsasapogenin, (3beta,5beta,25S)-isomer	MeSH
Tigogenin	MeSH
(25R)-Spirostan-3beta-ol	HMDB
5beta -Spirostan-3beta (25R)--ol	HMDB
5beta-Spirostan-3beta-ol, (25R)- (8ci)	HMDB
Isosarsasapogenin	HMDB
Spirostan-3-ol, (3beta,5beta,25R)- (9ci)	HMDB
Smilagenin	ChEBI

Chemical Formula

C₂₇H₄₄O₃

Average Molecular Weight

416.6365

Monoisotopic Molecular Weight

416.329045274

IUPAC Name

(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16'-ol

Traditional Name

smilagenin

CAS Registry Number

126-18-1

SMILES

[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2

InChI Identifier

InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1

InChI Key

GMBQZIIUCVWOCD-UQHLGXRBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Spirostane skeleton
3-hydroxysteroid
Hydroxysteroid
3-beta-hydroxysteroid
Steroid
Ketal
Oxane
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Alcohol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

3beta-hydroxy steroid (CHEBI:28933 )
organic heterohexacyclic compound (CHEBI:28933 )
oxaspiro compound (CHEBI:28933 )
sapogenin (CHEBI:28933 )
spirostan (C08913 )
Spirostanols and derivatives (C08913 )
Spirostan and derivatives (C08913 )
Spirostanols and derivatives (LMST01080005 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0030048)
Cell membrane (HMDB: HMDB0030048)

Biofluid or Excreta

Urine (HMDB: HMDB0030048)

Tissue substructure

Hepatic tissue (HMDB: HMDB0030048)

Cellular substructure

Extracellular (HMDB: HMDB0030048)
Membrane (HMDB: HMDB0030048)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030048)

Source

Endogenous

Endogenous (HMDB: HMDB0030048)

Plant

Plant (HMDB: HMDB0030048)

Animal

Animal (HMDB: HMDB0030048)

Exogenous

Food

Food (HMDB: HMDB0030048)

Herb and spice

Herb

Fenugreek (FooDB: FOOD00186)

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0030048)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0030048)

Cellular process

Cell signaling (HMDB: HMDB0030048)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0030048)

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	185 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.3e-05 g/L	ALOGPS
logP	4.52	ALOGPS
logP	5.33	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	18.3	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	119.42 m³·mol⁻¹	ChemAxon
Polarizability	51.37 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
DeepCCS	[M-2H]-	221.47	30932474
DeepCCS	[M+Na]+	195.936	30932474
AllCCS	[M+H]+	209.2	32859911
AllCCS	[M+H-H2O]+	207.1	32859911
AllCCS	[M+NH4]+	211.1	32859911
AllCCS	[M+Na]+	211.7	32859911
AllCCS	[M-H]-	205.4	32859911
AllCCS	[M+Na-2H]-	207.1	32859911
AllCCS	[M+HCOO]-	209.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Smilagenin	[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2	2681.0	Standard polar	33892256
Smilagenin	[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2	3236.6	Standard non polar	33892256
Smilagenin	[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2	3397.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Smilagenin,1TMS,isomer #1	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[Si](C)(C)C)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2	3297.8	Semi standard non polar	33892256
Smilagenin,1TBDMS,isomer #1	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2	3586.2	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 - Smilagenin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pbi-2129100000-ce00917c9402bf19f2cb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Smilagenin GC-MS (1 TMS) - 70eV, Positive	splash10-05fr-5206900000-6994401f8cd0564b077a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Smilagenin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Smilagenin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilagenin 10V, Positive-QTOF	splash10-014j-5039500000-2dc535b5234668294429	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilagenin 20V, Positive-QTOF	splash10-0avi-5094100000-73cb8de52ed2c81a6008	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilagenin 40V, Positive-QTOF	splash10-0pvi-9055000000-cd920b055b8c4a5478c0	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilagenin 10V, Negative-QTOF	splash10-014i-5003900000-c46f2a81526a3824ec01	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilagenin 20V, Negative-QTOF	splash10-014j-2019200000-3a3da9fcf5a22a3b2993	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilagenin 40V, Negative-QTOF	splash10-0gb9-9025000000-662616db765aefc27d75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilagenin 10V, Negative-QTOF	splash10-014i-0000900000-67ea14fb7a26b9b2d929	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilagenin 20V, Negative-QTOF	splash10-014i-0001900000-ff4f5d155a47a38a5c07	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilagenin 40V, Negative-QTOF	splash10-02ta-0229700000-519f15705a81d147ae88	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilagenin 10V, Positive-QTOF	splash10-014i-0043900000-2b302fdea4f63c5306c1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilagenin 20V, Positive-QTOF	splash10-0ar0-1193300000-17ee1df0d3203669d2c3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilagenin 40V, Positive-QTOF	splash10-00b9-2590000000-9a82cac1ff37947e3a4a	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91439

PDB ID

Not Available

ChEBI ID

28933

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Smilagenin (HMDB0030048)

MOL for HMDB0030048 (Smilagenin)

3D MOL for HMDB0030048 (Smilagenin)

3D SDF for HMDB0030048 (Smilagenin)

3D-SDF for HMDB0030048 (Smilagenin)

PDB for HMDB0030048 (Smilagenin)

3D PDB for HMDB0030048 (Smilagenin)

SMILES for HMDB0030048 (Smilagenin)

INCHI for HMDB0030048 (Smilagenin)

Structure for HMDB0030048 (Smilagenin)

3D Structure for HMDB0030048 (Smilagenin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra