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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 01:30:22 UTC

Update Date

2021-09-24 01:30:22 UTC

HMDB ID

HMDB0303386

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Yuccagenin

Description

Yuccagenin is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Yuccagenin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Yuccagenin can be found in fenugreek, which makes yuccagenin a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241218492D          

 31 36  0  0  0  0            999 V2000
    2.0830    1.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499    2.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    1.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5901    0.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    0.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683    0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683    0.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992   -0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141   -0.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144   -2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432   -2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582   -1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3144    0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994    0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0303386
     RDKit          3D
Yuccagenin
 73 78  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 02241218492D          

 31 36  0  0  0  0            999 V2000
    2.0830    1.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0303386

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CC=C5CC(O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3

> <INCHI_KEY>
ORXKASWXOVPKDV-UHFFFAOYSA-N

> <FORMULA>
C27H42O4

> <MOLECULAR_WEIGHT>
430.62

> <EXACT_MASS>
430.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
51.151265420301414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-15',16'-diol

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.8524018469999985

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.292942795595149

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.854067114464009

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1614732064064404

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
121.62739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-15',16'-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303386
     RDKit          3D
Yuccagenin
 73 78  0  0  0  0  0  0  0  0999 V2000
    7.3751    0.3616   -1.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6998    0.2384   -0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2138   -1.1618   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035   -1.1085    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   -0.3708   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3654    0.5609   -1.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5280    1.1935   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327   -1.2300   -0.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679   -0.3265   -1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029   -0.9868   -1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607   -0.7140   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661   -1.0553    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626   -1.5007   -1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4221   -1.7179   -1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1904   -1.0948   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6642   -1.3061   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3324    0.0030   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6297   -0.1053    0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6568    1.2404   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3540    1.7826    0.9707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2119    1.2297    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6668   -0.1098    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267   -0.4026    1.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985   -0.1496    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    1.2554    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500    1.2501    1.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    0.7118    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672    1.5471   -1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061    0.6685   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    0.2481    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391   -0.7343    1.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0019   -0.5263   -2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9657    1.3034   -1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6076    0.4717   -2.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4156    0.5517    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9860   -1.8308    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972   -1.5470   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451   -0.5733    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304   -2.1716    0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7017    2.0444   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4026    1.6500    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114    0.1355   -2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -2.0570   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -0.4592   -2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -1.2940    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681   -2.0614    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -2.5074   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650   -0.8562   -2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9332   -2.4306   -1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9109   -2.0645   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788   -1.8019    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5496    0.0102   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2826    0.3835   -0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8213    2.0174   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2939    1.9322    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6413    1.5140   -0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472    1.9643    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5014   -0.2034    1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0357    0.3016    2.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1855   -1.4205    2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   -0.5253    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0715    1.7153    2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    1.9623    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121    2.3394    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225    0.7240    2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    1.5109   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594    1.2757   -1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    2.6088   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459    1.6575   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4712    1.1345    1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978   -0.6463    2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674   -1.7886    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472   -0.6592    2.5981 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
  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  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
  7  2  1  0
 29  9  1  0
 30  5  1  0
 27 11  1  0
 24 12  1  0
 22 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  7 40  1  0
  7 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 31 73  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       3.888   3.107   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.133   4.013   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.540   3.387   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.702   1.854   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.454   0.948   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.047   1.575   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.047   0.035   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.585  -0.440   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.679  -1.685   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.213  -1.210   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.119  -1.980   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.119  -3.520   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.454  -4.290   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.786  -3.520   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.121  -4.290   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.455  -3.520   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.455  -1.980   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.121  -1.210   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.786  -1.980   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.454  -1.210   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.454   0.330   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.119   1.100   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.213   0.330   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.679   0.804   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.585   2.052   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.107   3.518   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.787   4.290   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.375   1.862   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.786  -0.440   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.787  -1.210   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -7.787  -4.290   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7   25                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   23                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   31                                                  
CONECT   17   16   18   30                                                  
CONECT   18   17   19                                                       
CONECT   19   14   18   20   29                                             
CONECT   20   11   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   10   22   24   28                                             
CONECT   24    8   23   25                                                  
CONECT   25    6   24   26                                                  
CONECT   26   25                                                            
CONECT   27    3                                                            
CONECT   28   23                                                            
CONECT   29   19                                                            
CONECT   30   17                                                            
CONECT   31   16                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   72    0
END

COMPND    HMDB0303386
HETATM    1  C1  UNL     1       7.375   0.362  -1.978  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.700   0.238  -0.628  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.214  -1.162  -0.365  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.003  -1.108   0.577  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.926  -0.371  -0.131  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.365   0.561  -1.037  1.00  0.00           O  
HETATM    7  C6  UNL     1       5.528   1.193  -0.617  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.033  -1.230  -0.819  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.068  -0.327  -1.235  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.703  -0.987  -1.425  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.061  -0.714  -0.091  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.366  -1.055   0.061  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.963  -1.501  -1.254  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.422  -1.718  -1.186  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.190  -1.095  -0.341  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.664  -1.306  -0.267  1.00  0.00           C  
HETATM   17  C15 UNL     1      -6.332   0.003  -0.529  1.00  0.00           C  
HETATM   18  O3  UNL     1      -7.630  -0.105   0.038  1.00  0.00           O  
HETATM   19  C16 UNL     1      -5.657   1.240  -0.131  1.00  0.00           C  
HETATM   20  O4  UNL     1      -6.354   1.783   0.971  1.00  0.00           O  
HETATM   21  C17 UNL     1      -4.212   1.230   0.182  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.667  -0.110   0.614  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.427  -0.403   1.936  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.199  -0.150   0.884  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.664   1.255   1.054  1.00  0.00           C  
HETATM   26  C22 UNL     1      -0.150   1.250   1.304  1.00  0.00           C  
HETATM   27  C23 UNL     1       0.468   0.712   0.101  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.067   1.547  -1.080  1.00  0.00           C  
HETATM   29  C25 UNL     1       1.906   0.668  -0.071  1.00  0.00           C  
HETATM   30  C26 UNL     1       2.902   0.248   0.856  1.00  0.00           C  
HETATM   31  C27 UNL     1       2.739  -0.734   1.914  1.00  0.00           C  
HETATM   32  H1  UNL     1       8.002  -0.526  -2.204  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.966   1.303  -1.978  1.00  0.00           H  
HETATM   34  H3  UNL     1       6.608   0.472  -2.767  1.00  0.00           H  
HETATM   35  H4  UNL     1       7.416   0.552   0.161  1.00  0.00           H  
HETATM   36  H5  UNL     1       6.986  -1.831   0.019  1.00  0.00           H  
HETATM   37  H6  UNL     1       5.797  -1.547  -1.336  1.00  0.00           H  
HETATM   38  H7  UNL     1       5.345  -0.573   1.471  1.00  0.00           H  
HETATM   39  H8  UNL     1       4.730  -2.172   0.783  1.00  0.00           H  
HETATM   40  H9  UNL     1       5.702   2.044  -1.320  1.00  0.00           H  
HETATM   41  H10 UNL     1       5.403   1.650   0.394  1.00  0.00           H  
HETATM   42  H11 UNL     1       2.411   0.136  -2.156  1.00  0.00           H  
HETATM   43  H12 UNL     1       0.793  -2.057  -1.665  1.00  0.00           H  
HETATM   44  H13 UNL     1       0.228  -0.459  -2.269  1.00  0.00           H  
HETATM   45  H14 UNL     1       0.709  -1.294   0.637  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.368  -2.061   0.619  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.537  -2.507  -1.552  1.00  0.00           H  
HETATM   48  H17 UNL     1      -1.765  -0.856  -2.110  1.00  0.00           H  
HETATM   49  H18 UNL     1      -3.933  -2.431  -1.858  1.00  0.00           H  
HETATM   50  H19 UNL     1      -5.911  -2.065  -1.067  1.00  0.00           H  
HETATM   51  H20 UNL     1      -5.979  -1.802   0.674  1.00  0.00           H  
HETATM   52  H21 UNL     1      -6.550   0.010  -1.643  1.00  0.00           H  
HETATM   53  H22 UNL     1      -8.283   0.383  -0.524  1.00  0.00           H  
HETATM   54  H23 UNL     1      -5.821   2.017  -0.940  1.00  0.00           H  
HETATM   55  H24 UNL     1      -7.294   1.932   0.640  1.00  0.00           H  
HETATM   56  H25 UNL     1      -3.641   1.514  -0.724  1.00  0.00           H  
HETATM   57  H26 UNL     1      -3.947   1.964   0.957  1.00  0.00           H  
HETATM   58  H27 UNL     1      -5.501  -0.203   1.835  1.00  0.00           H  
HETATM   59  H28 UNL     1      -4.036   0.302   2.700  1.00  0.00           H  
HETATM   60  H29 UNL     1      -4.186  -1.421   2.291  1.00  0.00           H  
HETATM   61  H30 UNL     1      -2.132  -0.525   1.969  1.00  0.00           H  
HETATM   62  H31 UNL     1      -2.072   1.715   2.004  1.00  0.00           H  
HETATM   63  H32 UNL     1      -1.960   1.962   0.264  1.00  0.00           H  
HETATM   64  H33 UNL     1       0.112   2.339   1.416  1.00  0.00           H  
HETATM   65  H34 UNL     1      -0.022   0.724   2.249  1.00  0.00           H  
HETATM   66  H35 UNL     1       0.628   1.511  -1.942  1.00  0.00           H  
HETATM   67  H36 UNL     1      -1.059   1.276  -1.397  1.00  0.00           H  
HETATM   68  H37 UNL     1       0.006   2.609  -0.703  1.00  0.00           H  
HETATM   69  H38 UNL     1       2.246   1.658  -0.520  1.00  0.00           H  
HETATM   70  H39 UNL     1       3.471   1.134   1.273  1.00  0.00           H  
HETATM   71  H40 UNL     1       1.898  -0.646   2.607  1.00  0.00           H  
HETATM   72  H41 UNL     1       2.867  -1.789   1.517  1.00  0.00           H  
HETATM   73  H42 UNL     1       3.647  -0.659   2.598  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    7   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6    8   30
CONECT    6    7
CONECT    7   40   41
CONECT    8    9
CONECT    9   10   29   42
CONECT   10   11   43   44
CONECT   11   12   27   45
CONECT   12   13   24   46
CONECT   13   14   47   48
CONECT   14   15   15   49
CONECT   15   16   22
CONECT   16   17   50   51
CONECT   17   18   19   52
CONECT   18   53
CONECT   19   20   21   54
CONECT   20   55
CONECT   21   22   56   57
CONECT   22   23   24
CONECT   23   58   59   60
CONECT   24   25   61
CONECT   25   26   62   63
CONECT   26   27   64   65
CONECT   27   28   29
CONECT   28   66   67   68
CONECT   29   30   69
CONECT   30   31   70
CONECT   31   71   72   73
END

HMDB0303386
     RDKit          3D
Yuccagenin
 73 78  0  0  0  0  0  0  0  0999 V2000
    7.3751    0.3616   -1.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6998    0.2384   -0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2138   -1.1618   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035   -1.1085    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   -0.3708   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3654    0.5609   -1.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5280    1.1935   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327   -1.2300   -0.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679   -0.3265   -1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029   -0.9868   -1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607   -0.7140   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661   -1.0553    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626   -1.5007   -1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4221   -1.7179   -1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1904   -1.0948   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6642   -1.3061   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3324    0.0030   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6297   -0.1053    0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6568    1.2404   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3540    1.7826    0.9707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2119    1.2297    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6668   -0.1098    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267   -0.4026    1.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985   -0.1496    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    1.2554    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500    1.2501    1.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    0.7118    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672    1.5471   -1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061    0.6685   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    0.2481    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391   -0.7343    1.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0019   -0.5263   -2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9657    1.3034   -1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6076    0.4717   -2.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4156    0.5517    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9860   -1.8308    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972   -1.5470   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451   -0.5733    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304   -2.1716    0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7017    2.0444   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4026    1.6500    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114    0.1355   -2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -2.0570   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -0.4592   -2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -1.2940    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681   -2.0614    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -2.5074   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650   -0.8562   -2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9332   -2.4306   -1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9109   -2.0645   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788   -1.8019    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5496    0.0102   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2826    0.3835   -0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8213    2.0174   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2939    1.9322    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6413    1.5140   -0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472    1.9643    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5014   -0.2034    1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0357    0.3016    2.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1855   -1.4205    2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   -0.5253    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0715    1.7153    2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    1.9623    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121    2.3394    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225    0.7240    2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    1.5109   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594    1.2757   -1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    2.6088   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459    1.6575   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4712    1.1345    1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978   -0.6463    2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674   -1.7886    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472   -0.6592    2.5981 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
  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  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
  7  2  1  0
 29  9  1  0
 30  5  1  0
 27 11  1  0
 24 12  1  0
 22 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  7 40  1  0
  7 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 31 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₄₂O₄

Average Molecular Weight

430.62

Monoisotopic Molecular Weight

430.308309832

IUPAC Name

5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-15',16'-diol

Traditional Name

5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-15',16'-diol

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3C4CC=C5CC(O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3

InChI Key

ORXKASWXOVPKDV-UHFFFAOYSA-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-hydroxy-delta-5-steroid
3-hydroxysteroid
2-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Steroid
Ketal
Oxane
Tetrahydrofuran
Cyclic alcohol
1,2-diol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303386)

Food

Herb and spice

Herb

Fenugreek (FooDB: FOOD00186)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	3.04	ALOGPS
logP	3.85	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.85	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	121.63 m³·mol⁻¹	ChemAxon
Polarizability	51.15 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	211.175	32859911
AllCCS	[M+H-H2O]+	209.138	32859911
AllCCS	[M+Na]+	213.579	32859911
AllCCS	[M+NH4]+	213.045	32859911
AllCCS	[M-H]-	207.901	32859911
AllCCS	[M+Na-2H]-	209.55	32859911
AllCCS	[M+HCOO]-	211.521	32859911
DeepCCS	[M-2H]-	238.17	30932474
DeepCCS	[M+Na]+	213.417	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yuccagenin 10V, Positive-QTOF	splash10-00lr-6026900000-94a5c67cf68ec7dfa68e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yuccagenin 20V, Positive-QTOF	splash10-014r-6193300000-e8e121f831fc89d4ca79	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yuccagenin 40V, Positive-QTOF	splash10-014i-9042000000-6d7984821715f9ab19c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yuccagenin 10V, Negative-QTOF	splash10-00or-4002900000-90ee0ef0d25eaa23ac45	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yuccagenin 20V, Negative-QTOF	splash10-02di-2009500000-be72ccc61476b1514b43	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yuccagenin 40V, Negative-QTOF	splash10-014i-9007000000-994cbcdd7ddae0903c1f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yuccagenin 10V, Positive-QTOF	splash10-01q9-0001900000-082d1118fac50dd2c801	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yuccagenin 20V, Positive-QTOF	splash10-01qd-0139600000-8dbbb5426a96ce9e652d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yuccagenin 40V, Positive-QTOF	splash10-0fkm-2983000000-2b377f8d7d4135695a99	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yuccagenin 10V, Negative-QTOF	splash10-004i-0000900000-2c11db7f4225ffd58c75	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yuccagenin 20V, Negative-QTOF	splash10-004i-0000900000-ccc9554210f8b96fe53b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yuccagenin 40V, Negative-QTOF	splash10-01t9-0007900000-078772d3951945e26e61	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB012719

KNApSAcK ID

Not Available

Chemspider ID

3005691

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3777347

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

Not Available

Showing metabocard for Yuccagenin (HMDB0303386)

MOL for HMDB0303386 (Yuccagenin)

3D MOL for HMDB0303386 (Yuccagenin)

3D SDF for HMDB0303386 (Yuccagenin)

3D-SDF for HMDB0303386 (Yuccagenin)

PDB for HMDB0303386 (Yuccagenin)

3D PDB for HMDB0303386 (Yuccagenin)

SMILES for HMDB0303386 (Yuccagenin)

INCHI for HMDB0303386 (Yuccagenin)

Structure for HMDB0303386 (Yuccagenin)

3D Structure for HMDB0303386 (Yuccagenin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra