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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

HMDB0030047

Secondary Accession Numbers

HMDB30047

Metabolite Identification

Common Name

Neotigogenin

Description

Neotigogenin, also known as 25S-tigogenin, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Thus, neotigogenin is considered to be a sterol. Based on a literature review a significant number of articles have been published on Neotigogenin.

Structure

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


  Mrv0541 02241217052D          

 36 41  0  0  1  0            999 V2000
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    9.7301   -2.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 36  1  6  0  0  0
M  END

HMDB0030047
     RDKit          3D
Neotigogenin
 74 79  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241217052D          

 36 41  0  0  1  0            999 V2000
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 18 20  1  0  0  0  0
 20  1  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  1  0  0  0
 23 30  1  0  0  0  0
  1 30  1  0  0  0  0
  7 31  1  6  0  0  0
 15 32  1  6  0  0  0
  4 33  1  1  0  0  0
  3 34  1  6  0  0  0
 20 35  1  6  0  0  0
  1 36  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0030047

> <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+/m0/s1

> <INCHI_KEY>
GMBQZIIUCVWOCD-PUHUBZITSA-N

> <FORMULA>
C27H44O3

> <MOLECULAR_WEIGHT>
416.6365

> <EXACT_MASS>
416.329045274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
50.86637214686008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-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>
119.41590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-05 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030047
     RDKit          3D
Neotigogenin
 74 79  0  0  0  0  0  0  0  0999 V2000
    7.7861    0.9418    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2744    0.8637    0.1640 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8834    0.2698   -1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3880    0.1753   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922   -0.4195    0.0413 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8080   -0.9421    0.8109 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7231   -0.0223    1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0773    0.5786    0.6873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418   -0.0257    1.3681 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8193    0.8835    1.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485    0.0445    0.9736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5096    0.6156    0.5295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0818    1.7370    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    1.5985    1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3956    0.8108    0.8875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4456    1.6126    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5178    0.6543   -0.2744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3308    1.3338   -1.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0558   -0.5978   -0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7424   -1.1302   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7213   -0.0668   -0.1515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4567    0.7019   -1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738   -0.5884    0.4592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8195   -1.7446   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241   -1.5147   -0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411   -0.6126   -0.2358 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8950    0.4178   -1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891   -1.1959    0.4823 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8038   -1.5341   -0.2697 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3338   -2.8698    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0774    1.6796   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1539   -0.0480   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1970    1.1776    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517    1.8634    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1956    0.9340   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3045   -0.7401   -1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0284   -0.3939   -2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058    1.2232   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6034   -0.6027    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3655    0.5714    2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171   -0.4583    2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542    1.0373    2.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655    1.8668    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032   -0.8206    1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.9475   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609    2.7121    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    1.8876    2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844    1.2320    2.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314    2.6376    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9879    0.1170    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8857    2.3111    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0511    2.2463   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1844    0.4926    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1072    1.7452   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8307   -1.3957   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0714   -0.5077   -2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8409   -1.7634    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3951   -1.8279   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815    1.7411   -1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7516    0.1431   -2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260    0.7212   -2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069   -0.7863    1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6078   -2.5189    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645   -2.3217   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -1.2017   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401   -2.5277   -0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932   -0.0970   -1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820    0.8085   -1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    1.2671   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164   -2.0322    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -1.7086   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742   -3.7145   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311   -2.8333    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746   -3.0382    1.3106 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  1
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  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  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
  7  2  1  0
 28  9  1  0
 29  5  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  1
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  1
 10 42  1  0
 10 43  1  0
 11 44  1  1
 12 45  1  6
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  1
 16 51  1  0
 16 52  1  0
 17 53  1  1
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  1
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  1
 29 71  1  6
 30 72  1  0
 30 73  1  0
 30 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      19.068  -3.410   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.163  -4.655   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.698  -4.180   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.365  -4.950   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.365  -6.490   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.031  -7.260   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.697  -6.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.364  -7.260   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.030  -6.490   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.696  -7.260   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.030  -4.950   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.364  -4.180   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.697  -4.950   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.697  -3.410   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.031  -4.180   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.031  -2.640   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.365  -1.870   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.698  -2.640   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.859  -1.108   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.163  -2.164   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.068  -0.918   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.592   0.547   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.533  -1.394   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      20.372   0.138   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      21.618   1.043   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.024   0.417   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.270   1.322   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.185  -1.115   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.939  -2.020   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      20.533  -2.934   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0      12.697  -8.030   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      14.031  -5.720   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      15.365  -3.410   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      16.698  -5.720   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      17.764  -3.651   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      20.157  -4.499   0.000  0.00  0.00           H+0
CONECT    1    2   20   30   36                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   18   34                                             
CONECT    4    3    5   15   33                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13   31                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    7   14   15                                             
CONECT   14   13                                                            
CONECT   15   13    4   16   32                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    3   19   20                                             
CONECT   19   18                                                            
CONECT   20   18    1   21   35                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   29   30                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   23                                                       
CONECT   30   23    1                                                       
CONECT   31    7                                                            
CONECT   32   15                                                            
CONECT   33    4                                                            
CONECT   34    3                                                            
CONECT   35   20                                                            
CONECT   36    1                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

COMPND    HMDB0030047
HETATM    1  C1  UNL     1       7.786   0.942   0.189  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.274   0.864   0.164  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.883   0.270  -1.170  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.388   0.175  -1.216  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.792  -0.420   0.041  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.808  -0.942   0.811  1.00  0.00           O  
HETATM    7  C6  UNL     1       5.723  -0.022   1.248  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.077   0.579   0.687  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.042  -0.026   1.368  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.819   0.883   1.506  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.248   0.044   0.974  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.510   0.616   0.530  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.082   1.737   1.309  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.492   1.599   1.734  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.396   0.811   0.888  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.446   1.613   0.148  1.00  0.00           C  
HETATM   17  C15 UNL     1      -6.518   0.654  -0.274  1.00  0.00           C  
HETATM   18  O3  UNL     1      -7.331   1.334  -1.201  1.00  0.00           O  
HETATM   19  C16 UNL     1      -6.056  -0.598  -0.888  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.742  -1.130  -0.493  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.721  -0.067  -0.151  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.457   0.702  -1.441  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.474  -0.588   0.459  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.820  -1.745  -0.161  1.00  0.00           C  
HETATM   25  C22 UNL     1      -0.524  -1.515  -0.861  1.00  0.00           C  
HETATM   26  C23 UNL     1       0.441  -0.613  -0.236  1.00  0.00           C  
HETATM   27  C24 UNL     1       0.895   0.418  -1.235  1.00  0.00           C  
HETATM   28  C25 UNL     1       1.589  -1.196   0.482  1.00  0.00           C  
HETATM   29  C26 UNL     1       2.804  -1.534  -0.270  1.00  0.00           C  
HETATM   30  C27 UNL     1       3.334  -2.870   0.283  1.00  0.00           C  
HETATM   31  H1  UNL     1       8.077   1.680  -0.592  1.00  0.00           H  
HETATM   32  H2  UNL     1       8.154  -0.048  -0.200  1.00  0.00           H  
HETATM   33  H3  UNL     1       8.197   1.178   1.175  1.00  0.00           H  
HETATM   34  H4  UNL     1       5.852   1.863   0.277  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.196   0.934  -2.010  1.00  0.00           H  
HETATM   36  H6  UNL     1       6.305  -0.740  -1.256  1.00  0.00           H  
HETATM   37  H7  UNL     1       4.028  -0.394  -2.116  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.006   1.223  -1.392  1.00  0.00           H  
HETATM   39  H9  UNL     1       6.603  -0.603   1.654  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.365   0.571   2.136  1.00  0.00           H  
HETATM   41  H11 UNL     1       2.317  -0.458   2.337  1.00  0.00           H  
HETATM   42  H12 UNL     1       0.654   1.037   2.604  1.00  0.00           H  
HETATM   43  H13 UNL     1       0.966   1.867   1.075  1.00  0.00           H  
HETATM   44  H14 UNL     1      -0.403  -0.821   1.687  1.00  0.00           H  
HETATM   45  H15 UNL     1      -1.452   0.948  -0.549  1.00  0.00           H  
HETATM   46  H16 UNL     1      -1.961   2.712   0.748  1.00  0.00           H  
HETATM   47  H17 UNL     1      -1.415   1.888   2.211  1.00  0.00           H  
HETATM   48  H18 UNL     1      -3.484   1.232   2.805  1.00  0.00           H  
HETATM   49  H19 UNL     1      -3.931   2.638   1.833  1.00  0.00           H  
HETATM   50  H20 UNL     1      -4.988   0.117   1.559  1.00  0.00           H  
HETATM   51  H21 UNL     1      -5.886   2.311   0.919  1.00  0.00           H  
HETATM   52  H22 UNL     1      -5.051   2.246  -0.642  1.00  0.00           H  
HETATM   53  H23 UNL     1      -7.184   0.493   0.621  1.00  0.00           H  
HETATM   54  H24 UNL     1      -8.107   1.745  -0.787  1.00  0.00           H  
HETATM   55  H25 UNL     1      -6.831  -1.396  -0.684  1.00  0.00           H  
HETATM   56  H26 UNL     1      -6.071  -0.508  -2.014  1.00  0.00           H  
HETATM   57  H27 UNL     1      -4.841  -1.763   0.434  1.00  0.00           H  
HETATM   58  H28 UNL     1      -4.395  -1.828  -1.281  1.00  0.00           H  
HETATM   59  H29 UNL     1      -3.182   1.741  -1.277  1.00  0.00           H  
HETATM   60  H30 UNL     1      -2.752   0.143  -2.056  1.00  0.00           H  
HETATM   61  H31 UNL     1      -4.426   0.721  -2.019  1.00  0.00           H  
HETATM   62  H32 UNL     1      -2.707  -0.786   1.549  1.00  0.00           H  
HETATM   63  H33 UNL     1      -1.608  -2.519   0.639  1.00  0.00           H  
HETATM   64  H34 UNL     1      -2.465  -2.322  -0.890  1.00  0.00           H  
HETATM   65  H35 UNL     1      -0.769  -1.202  -1.914  1.00  0.00           H  
HETATM   66  H36 UNL     1      -0.040  -2.528  -0.992  1.00  0.00           H  
HETATM   67  H37 UNL     1       1.593  -0.097  -1.933  1.00  0.00           H  
HETATM   68  H38 UNL     1       0.082   0.809  -1.875  1.00  0.00           H  
HETATM   69  H39 UNL     1       1.427   1.267  -0.816  1.00  0.00           H  
HETATM   70  H40 UNL     1       1.216  -2.032   1.127  1.00  0.00           H  
HETATM   71  H41 UNL     1       2.688  -1.709  -1.352  1.00  0.00           H  
HETATM   72  H42 UNL     1       2.974  -3.714  -0.334  1.00  0.00           H  
HETATM   73  H43 UNL     1       4.431  -2.833   0.205  1.00  0.00           H  
HETATM   74  H44 UNL     1       2.975  -3.038   1.311  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    7   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6    8   29
CONECT    6    7
CONECT    7   39   40
CONECT    8    9
CONECT    9   10   28   41
CONECT   10   11   42   43
CONECT   11   12   26   44
CONECT   12   13   23   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   21   50
CONECT   16   17   51   52
CONECT   17   18   19   53
CONECT   18   54
CONECT   19   20   55   56
CONECT   20   21   57   58
CONECT   21   22   23
CONECT   22   59   60   61
CONECT   23   24   62
CONECT   24   25   63   64
CONECT   25   26   65   66
CONECT   26   27   28
CONECT   27   67   68   69
CONECT   28   29   70
CONECT   29   30   71
CONECT   30   72   73   74
END

HMDB0030047
     RDKit          3D
Neotigogenin
 74 79  0  0  0  0  0  0  0  0999 V2000
    7.7861    0.9418    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2744    0.8637    0.1640 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8834    0.2698   -1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3880    0.1753   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922   -0.4195    0.0413 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8080   -0.9421    0.8109 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7231   -0.0223    1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0773    0.5786    0.6873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418   -0.0257    1.3681 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8193    0.8835    1.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485    0.0445    0.9736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5096    0.6156    0.5295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0818    1.7370    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    1.5985    1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3956    0.8108    0.8875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4456    1.6126    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5178    0.6543   -0.2744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3308    1.3338   -1.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0558   -0.5978   -0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7424   -1.1302   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7213   -0.0668   -0.1515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4567    0.7019   -1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738   -0.5884    0.4592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8195   -1.7446   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241   -1.5147   -0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411   -0.6126   -0.2358 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8950    0.4178   -1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891   -1.1959    0.4823 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8038   -1.5341   -0.2697 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3338   -2.8698    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0774    1.6796   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1539   -0.0480   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1970    1.1776    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517    1.8634    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1956    0.9340   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3045   -0.7401   -1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0284   -0.3939   -2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058    1.2232   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6034   -0.6027    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3655    0.5714    2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171   -0.4583    2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542    1.0373    2.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655    1.8668    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032   -0.8206    1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.9475   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609    2.7121    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    1.8876    2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844    1.2320    2.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314    2.6376    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9879    0.1170    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8857    2.3111    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0511    2.2463   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1844    0.4926    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1072    1.7452   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8307   -1.3957   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0714   -0.5077   -2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8409   -1.7634    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3951   -1.8279   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815    1.7411   -1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7516    0.1431   -2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260    0.7212   -2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069   -0.7863    1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6078   -2.5189    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645   -2.3217   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -1.2017   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401   -2.5277   -0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932   -0.0970   -1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820    0.8085   -1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    1.2671   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164   -2.0322    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -1.7086   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742   -3.7145   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311   -2.8333    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746   -3.0382    1.3106 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  1
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  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  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
  7  2  1  0
 28  9  1  0
 29  5  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  1
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  1
 10 42  1  0
 10 43  1  0
 11 44  1  1
 12 45  1  6
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  1
 16 51  1  0
 16 52  1  0
 17 53  1  1
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  1
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  1
 29 71  1  6
 30 72  1  0
 30 73  1  0
 30 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3beta,5alpha,25S)-Spirostan-3-ol	Kegg
(3b,5a,25S)-Spirostan-3-ol	Generator
(3Β,5α,25S)-spirostan-3-ol	Generator
5-Methyl-6-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-1,3-benzenediol	HMDB
e,e,5-Methyl-4-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-1,3-benzenediol	HMDB
4-Farnesyl-5-methylresorcinol	HMDB
4-trans,trans-Farnesyl-5-methylresorcinol	HMDB
(25S)-5alpha-Spirostan-3beta-ol	HMDB
25S-Tigogenin	HMDB

Chemical Formula

C₂₇H₄₄O₃

Average Molecular Weight

416.6365

Monoisotopic Molecular Weight

416.329045274

IUPAC Name

(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-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

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

CAS Registry Number

470-01-9

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+/m0/s1

InChI Key

GMBQZIIUCVWOCD-PUHUBZITSA-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

triterpenoid (CHEBI:80752 )
spirostan (C16819 )
Spirostanols and derivatives (LMST01080019 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030047)
Membrane (HMDB: HMDB0030047)

Garden tomato (FooDB: FOOD00171)
Garden tomato (var.) (FooDB: FOOD00173)

Herb and spice

Herb

Fenugreek (FooDB: FOOD00186)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	202 - 203 °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	50.87 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]-	222.035	30932474
DeepCCS	[M+Na]+	196.406	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
Neotigogenin	[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
Neotigogenin	[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
Neotigogenin	[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
Neotigogenin,1TMS,isomer #1	C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[Si](C)(C)C)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	3297.8	Semi standard non polar	33892256
Neotigogenin,1TBDMS,isomer #1	C[C@H]1CC[C@@]2(OC1)O[C@H]1C[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@]3(C)[C@H]1[C@@H]2C	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 - Neotigogenin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pbi-2129100000-ce00917c9402bf19f2cb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neotigogenin GC-MS (1 TMS) - 70eV, Positive	splash10-05fr-4217900000-31efb237b024e3b8920a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neotigogenin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neotigogenin 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 - Neotigogenin 10V, Positive-QTOF	splash10-014j-5039500000-2dc535b5234668294429	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotigogenin 20V, Positive-QTOF	splash10-0avi-5094100000-73cb8de52ed2c81a6008	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotigogenin 40V, Positive-QTOF	splash10-0pvi-9055000000-cd920b055b8c4a5478c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotigogenin 10V, Negative-QTOF	splash10-014i-5003900000-c46f2a81526a3824ec01	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotigogenin 20V, Negative-QTOF	splash10-014j-2019200000-3a3da9fcf5a22a3b2993	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotigogenin 40V, Negative-QTOF	splash10-0gb9-9025000000-662616db765aefc27d75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotigogenin 10V, Positive-QTOF	splash10-014i-0043900000-2b302fdea4f63c5306c1	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotigogenin 20V, Positive-QTOF	splash10-0ar0-1193300000-17ee1df0d3203669d2c3	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotigogenin 40V, Positive-QTOF	splash10-00b9-2590000000-9a82cac1ff37947e3a4a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotigogenin 10V, Negative-QTOF	splash10-014i-0000900000-67ea14fb7a26b9b2d929	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotigogenin 20V, Negative-QTOF	splash10-014i-0001900000-ff4f5d155a47a38a5c07	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotigogenin 40V, Negative-QTOF	splash10-02ta-0229700000-519f15705a81d147ae88	2021-09-25	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

9874426

PDB ID

Not Available

ChEBI ID

Not Available

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 Neotigogenin (HMDB0030047)

MOL for HMDB0030047 (Neotigogenin)

3D MOL for HMDB0030047 (Neotigogenin)

3D SDF for HMDB0030047 (Neotigogenin)

3D-SDF for HMDB0030047 (Neotigogenin)

PDB for HMDB0030047 (Neotigogenin)

3D PDB for HMDB0030047 (Neotigogenin)

SMILES for HMDB0030047 (Neotigogenin)

INCHI for HMDB0030047 (Neotigogenin)

Structure for HMDB0030047 (Neotigogenin)

3D Structure for HMDB0030047 (Neotigogenin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra