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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 21:49:17 UTC

Update Date

2022-03-07 02:55:00 UTC

HMDB ID

HMDB0036657

Secondary Accession Numbers

HMDB36657

Metabolite Identification

Common Name

Epi-alpha-amyrin

Description

Epi-alpha-amyrin, also known as epi-α-amyrin, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Epi-alpha-amyrin.

Structure

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


  Mrv0541 02011303402D          

 32 36  0  0  0  0            999 V2000
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 15 29  1  1  0  0  0
 18 30  1  1  0  0  0
 20 31  1  6  0  0  0
 19 32  1  1  0  0  0
M  END

HMDB0036657
     RDKit          3D
Epi-alpha-amyrin
 81 85  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02011303402D          

 32 36  0  0  0  0            999 V2000
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 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  3 23  1  1  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  6 26  1  1  0  0  0
 10 27  1  1  0  0  0
 13 28  1  6  0  0  0
 15 29  1  1  0  0  0
 18 30  1  1  0  0  0
 20 31  1  6  0  0  0
 19 32  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0036657

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12[C@H](C)[C@@H](C)CC[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22?,23?,24-,25-,27+,28-,29+,30+/m0/s1

> <INCHI_KEY>
FSLPMRQHCOLESF-QJYIJPODSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.52579378548462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6aR,6bS,8aR,11S,12R,12aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol

> <ALOGPS_LOGP>
6.90

> <JCHEM_LOGP>
7.3901128106666665

> <ALOGPS_LOGS>
-7.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489433291560097

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218782716127

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
131.9808

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6aR,6bS,8aR,11S,12R,12aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036657
     RDKit          3D
Epi-alpha-amyrin
 81 85  0  0  0  0  0  0  0  0999 V2000
    6.0287   -1.4480   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993   -0.7917    0.0021 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7163    0.6603    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5837    1.5368    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560    1.2719   -0.4994 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1109    1.5962   -1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957    2.3063   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376    2.0571    0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547    0.6965    0.7489 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6390    0.3629    2.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266   -0.3231    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1329   -1.5725   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -1.8735    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -0.7830   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -1.0785    0.1171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7646   -2.4005   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9461   -1.4288    1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1011   -0.7206    2.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195   -0.3615    1.2347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1848   -1.3959    1.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8716   -0.0163   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4023    1.3949   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6648   -0.9446   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021    0.0269   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119    1.3877   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558    1.4726    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326    0.5949    0.0882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3670    1.2825   -1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910   -0.1448   -0.4291 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9466   -1.1399    0.1093 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6988   -1.5739    1.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5061   -2.4027   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7389   -0.7102   -1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1889   -1.5413   -1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9708   -1.2833    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811    0.9959   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5733    0.8859    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    1.4685    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9140    2.5974    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    2.0502   -2.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720    2.4047   -1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722    0.7087   -2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    2.6411   -1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    3.2499   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805    2.8788    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904    2.3538    1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648    0.3368    2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063   -0.5543    2.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535    1.1570    2.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304   -2.3790   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754   -2.8350   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367   -2.0557    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781   -0.9896   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587   -2.4624   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583   -3.2735    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457   -2.5580   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740   -1.2470    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211   -2.5385    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -1.3429    2.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7451    0.2040    2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7571    0.5189    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0948   -1.0505    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4158    1.3303   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6521    1.9508    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807    1.9317   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2974   -1.0660   -2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9571   -1.8976   -0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6909   -0.4715   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290   -0.1113   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565    2.0067   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361    2.0110    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082    2.5766    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8607    1.3521    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230    0.9673   -1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821    2.3605   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    0.8169   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -0.4225   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -2.1130   -0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420   -2.2536    1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895   -2.1304    1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815   -0.7163    2.2379 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  6
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 11 29  1  0
 29 30  1  0
 30 31  1  0
 30  2  1  0
 29  5  1  0
 27  9  1  0
 27 14  1  0
 24 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  1
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  1
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  6
 30 78  1  6
 31 79  1  0
 31 80  1  0
 31 81  1  0
M  END

HEADER    PROTEIN                                 01-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-FEB-13         0                                  
HETATM    1  C   UNK     0     -10.927 -13.273   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.260 -14.043   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.260 -15.583   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.927 -16.353   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.593 -15.583   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.593 -14.043   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.259 -13.273   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.259 -16.353   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.926 -15.583   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.926 -14.043   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.926 -10.963   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.259 -11.733   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.592 -13.273   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.592 -11.733   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.258 -10.963   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.258 -14.043   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.925 -13.273   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.925 -11.733   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.925  -8.653   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.258  -9.423   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.591 -10.963   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.591  -9.423   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -13.594 -16.353   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -12.016 -17.442   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.157 -17.687   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.593 -12.503   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.926 -12.503   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.592 -14.813   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      -4.258 -12.503   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0      -1.591 -12.503   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.592  -8.653   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.925  -7.113   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5   24   25                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   26                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7   27                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   16   28                                             
CONECT   14   11   15   13                                                  
CONECT   15   14   18   20   29                                             
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21   15   30                                             
CONECT   19   20   22   32                                                  
CONECT   20   15   19   31                                                  
CONECT   21   18   22                                                       
CONECT   22   21   19                                                       
CONECT   23    3                                                            
CONECT   24    4                                                            
CONECT   25    4                                                            
CONECT   26    6                                                            
CONECT   27   10                                                            
CONECT   28   13                                                            
CONECT   29   15                                                            
CONECT   30   18                                                            
CONECT   31   20                                                            
CONECT   32   19                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0036657
HETATM    1  C1  UNL     1       6.029  -1.448  -1.235  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.399  -0.792   0.002  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.716   0.660   0.099  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.584   1.537   0.507  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.456   1.272  -0.499  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.111   1.596  -1.860  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.396   2.306  -0.356  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.338   2.057   0.644  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.755   0.697   0.749  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.639   0.363   2.222  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.627  -0.323   0.113  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.133  -1.573  -0.012  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.233  -1.874   0.477  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.113  -0.783  -0.110  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.579  -1.078   0.117  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.765  -2.401  -0.663  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.946  -1.429   1.527  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.101  -0.721   2.112  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.220  -0.361   1.235  1.00  0.00           C  
HETATM   20  O1  UNL     1      -6.185  -1.396   1.309  1.00  0.00           O  
HETATM   21  C20 UNL     1      -4.872  -0.016  -0.184  1.00  0.00           C  
HETATM   22  C21 UNL     1      -5.402   1.395  -0.509  1.00  0.00           C  
HETATM   23  C22 UNL     1      -5.665  -0.945  -1.068  1.00  0.00           C  
HETATM   24  C23 UNL     1      -3.402   0.027  -0.470  1.00  0.00           C  
HETATM   25  C24 UNL     1      -2.912   1.388  -0.156  1.00  0.00           C  
HETATM   26  C25 UNL     1      -1.656   1.473   0.703  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.633   0.595   0.088  1.00  0.00           C  
HETATM   28  C27 UNL     1      -0.367   1.283  -1.279  1.00  0.00           C  
HETATM   29  C28 UNL     1       2.991  -0.145  -0.429  1.00  0.00           C  
HETATM   30  C29 UNL     1       3.947  -1.140   0.109  1.00  0.00           C  
HETATM   31  C30 UNL     1       3.699  -1.574   1.544  1.00  0.00           C  
HETATM   32  H1  UNL     1       6.506  -2.403  -1.011  1.00  0.00           H  
HETATM   33  H2  UNL     1       6.739  -0.710  -1.668  1.00  0.00           H  
HETATM   34  H3  UNL     1       5.189  -1.541  -1.964  1.00  0.00           H  
HETATM   35  H4  UNL     1       5.971  -1.283   0.849  1.00  0.00           H  
HETATM   36  H5  UNL     1       6.081   0.996  -0.897  1.00  0.00           H  
HETATM   37  H6  UNL     1       6.573   0.886   0.800  1.00  0.00           H  
HETATM   38  H7  UNL     1       4.262   1.469   1.540  1.00  0.00           H  
HETATM   39  H8  UNL     1       4.914   2.597   0.338  1.00  0.00           H  
HETATM   40  H9  UNL     1       3.344   2.050  -2.556  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.872   2.405  -1.737  1.00  0.00           H  
HETATM   42  H11 UNL     1       4.472   0.709  -2.370  1.00  0.00           H  
HETATM   43  H12 UNL     1       1.994   2.641  -1.361  1.00  0.00           H  
HETATM   44  H13 UNL     1       2.944   3.250  -0.035  1.00  0.00           H  
HETATM   45  H14 UNL     1       0.581   2.879   0.501  1.00  0.00           H  
HETATM   46  H15 UNL     1       1.790   2.354   1.645  1.00  0.00           H  
HETATM   47  H16 UNL     1      -0.365   0.337   2.624  1.00  0.00           H  
HETATM   48  H17 UNL     1       1.206  -0.554   2.512  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.153   1.157   2.855  1.00  0.00           H  
HETATM   50  H19 UNL     1       1.730  -2.379  -0.475  1.00  0.00           H  
HETATM   51  H20 UNL     1      -0.575  -2.835  -0.016  1.00  0.00           H  
HETATM   52  H21 UNL     1      -0.337  -2.056   1.531  1.00  0.00           H  
HETATM   53  H22 UNL     1      -0.978  -0.990  -1.226  1.00  0.00           H  
HETATM   54  H23 UNL     1      -2.059  -2.462  -1.528  1.00  0.00           H  
HETATM   55  H24 UNL     1      -2.558  -3.274   0.025  1.00  0.00           H  
HETATM   56  H25 UNL     1      -3.746  -2.558  -1.058  1.00  0.00           H  
HETATM   57  H26 UNL     1      -2.074  -1.247   2.211  1.00  0.00           H  
HETATM   58  H27 UNL     1      -3.121  -2.539   1.685  1.00  0.00           H  
HETATM   59  H28 UNL     1      -4.508  -1.343   2.966  1.00  0.00           H  
HETATM   60  H29 UNL     1      -3.745   0.204   2.658  1.00  0.00           H  
HETATM   61  H30 UNL     1      -5.757   0.519   1.700  1.00  0.00           H  
HETATM   62  H31 UNL     1      -7.095  -1.050   1.308  1.00  0.00           H  
HETATM   63  H32 UNL     1      -6.416   1.330  -1.013  1.00  0.00           H  
HETATM   64  H33 UNL     1      -5.652   1.951   0.431  1.00  0.00           H  
HETATM   65  H34 UNL     1      -4.781   1.932  -1.219  1.00  0.00           H  
HETATM   66  H35 UNL     1      -5.297  -1.066  -2.079  1.00  0.00           H  
HETATM   67  H36 UNL     1      -5.957  -1.898  -0.540  1.00  0.00           H  
HETATM   68  H37 UNL     1      -6.691  -0.472  -1.188  1.00  0.00           H  
HETATM   69  H38 UNL     1      -3.329  -0.111  -1.593  1.00  0.00           H  
HETATM   70  H39 UNL     1      -2.756   2.007  -1.083  1.00  0.00           H  
HETATM   71  H40 UNL     1      -3.636   2.011   0.452  1.00  0.00           H  
HETATM   72  H41 UNL     1      -1.408   2.577   0.609  1.00  0.00           H  
HETATM   73  H42 UNL     1      -1.861   1.352   1.763  1.00  0.00           H  
HETATM   74  H43 UNL     1      -1.223   0.967  -1.913  1.00  0.00           H  
HETATM   75  H44 UNL     1      -0.382   2.361  -1.214  1.00  0.00           H  
HETATM   76  H45 UNL     1       0.515   0.817  -1.758  1.00  0.00           H  
HETATM   77  H46 UNL     1       2.853  -0.423  -1.530  1.00  0.00           H  
HETATM   78  H47 UNL     1       3.835  -2.113  -0.466  1.00  0.00           H  
HETATM   79  H48 UNL     1       2.842  -2.254   1.647  1.00  0.00           H  
HETATM   80  H49 UNL     1       4.590  -2.130   1.906  1.00  0.00           H  
HETATM   81  H50 UNL     1       3.581  -0.716   2.238  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   30   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6    7   29
CONECT    6   40   41   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   11   27
CONECT   10   47   48   49
CONECT   11   12   12   29
CONECT   12   13   50
CONECT   13   14   51   52
CONECT   14   15   27   53
CONECT   15   16   17   24
CONECT   16   54   55   56
CONECT   17   18   57   58
CONECT   18   19   59   60
CONECT   19   20   21   61
CONECT   20   62
CONECT   21   22   23   24
CONECT   22   63   64   65
CONECT   23   66   67   68
CONECT   24   25   69
CONECT   25   26   70   71
CONECT   26   27   72   73
CONECT   27   28
CONECT   28   74   75   76
CONECT   29   30   77
CONECT   30   31   78
CONECT   31   79   80   81
END

HMDB0036657
     RDKit          3D
Epi-alpha-amyrin
 81 85  0  0  0  0  0  0  0  0999 V2000
    6.0287   -1.4480   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993   -0.7917    0.0021 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7163    0.6603    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5837    1.5368    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560    1.2719   -0.4994 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1109    1.5962   -1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957    2.3063   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376    2.0571    0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547    0.6965    0.7489 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6390    0.3629    2.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266   -0.3231    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1329   -1.5725   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -1.8735    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -0.7830   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -1.0785    0.1171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7646   -2.4005   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9461   -1.4288    1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1011   -0.7206    2.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195   -0.3615    1.2347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1848   -1.3959    1.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8716   -0.0163   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4023    1.3949   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6648   -0.9446   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021    0.0269   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119    1.3877   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558    1.4726    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326    0.5949    0.0882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3670    1.2825   -1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910   -0.1448   -0.4291 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9466   -1.1399    0.1093 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6988   -1.5739    1.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5061   -2.4027   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7389   -0.7102   -1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1889   -1.5413   -1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9708   -1.2833    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811    0.9959   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5733    0.8859    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    1.4685    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9140    2.5974    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    2.0502   -2.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720    2.4047   -1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722    0.7087   -2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    2.6411   -1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    3.2499   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805    2.8788    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904    2.3538    1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648    0.3368    2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063   -0.5543    2.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535    1.1570    2.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304   -2.3790   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754   -2.8350   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367   -2.0557    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781   -0.9896   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587   -2.4624   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583   -3.2735    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457   -2.5580   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740   -1.2470    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211   -2.5385    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -1.3429    2.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7451    0.2040    2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7571    0.5189    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0948   -1.0505    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4158    1.3303   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6521    1.9508    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807    1.9317   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2974   -1.0660   -2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9571   -1.8976   -0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6909   -0.4715   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290   -0.1113   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565    2.0067   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361    2.0110    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082    2.5766    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8607    1.3521    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230    0.9673   -1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821    2.3605   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    0.8169   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -0.4225   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -2.1130   -0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420   -2.2536    1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895   -2.1304    1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815   -0.7163    2.2379 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  6
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 11 29  1  0
 29 30  1  0
 30 31  1  0
 30  2  1  0
 29  5  1  0
 27  9  1  0
 27 14  1  0
 24 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  1
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  1
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  6
 30 78  1  6
 31 79  1  0
 31 80  1  0
 31 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Epi-a-amyrin	Generator
Epi-α-amyrin	Generator

Chemical Formula

C₃₀H₅₀O

Average Molecular Weight

426.7174

Monoisotopic Molecular Weight

426.386166222

IUPAC Name

(3S,6aR,6bS,8aR,11S,12R,12aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol

Traditional Name

(3S,6aR,6bS,8aR,11S,12R,12aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol

CAS Registry Number

5937-48-4

SMILES

[H][C@@]12[C@H](C)[C@@H](C)CC[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]12C

InChI Identifier

InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22?,23?,24-,25-,27+,28-,29+,30+/m0/s1

InChI Key

FSLPMRQHCOLESF-QJYIJPODSA-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
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 27015276)

Cellular substructure

Extracellular (HMDB: HMDB0036657)
Membrane (HMDB: HMDB0036657)

Source

Endogenous

Endogenous (HMDB: HMDB0036657)

Exogenous

Exogenous (HMDB: HMDB0036657)

Food

Herb and spice

Herb

Rosemary (FooDB: FOOD00159)

Herbs and Spices (FooDB: FOOD00866)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	138 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0001 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.2e-05 g/L	ALOGPS
logP	6.9	ALOGPS
logP	7.39	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	131.98 m³·mol⁻¹	ChemAxon
Polarizability	53.53 Å³	ChemAxon
Number of Rings	5	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
DarkChem	[M+H]+	197.879	31661259
DarkChem	[M-H]-	190.359	31661259
DeepCCS	[M-2H]-	245.648	30932474
DeepCCS	[M+Na]+	220.678	30932474
AllCCS	[M+H]+	213.6	32859911
AllCCS	[M+H-H2O]+	211.8	32859911
AllCCS	[M+NH4]+	215.3	32859911
AllCCS	[M+Na]+	215.8	32859911
AllCCS	[M-H]-	208.8	32859911
AllCCS	[M+Na-2H]-	210.7	32859911
AllCCS	[M+HCOO]-	212.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.85 minutes	32390414
Predicted by Siyang on May 30, 2022	27.8404 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.77 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3627.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	865.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	329.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	321.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	757.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1209.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1262.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	104.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2146.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	726.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2261.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	887.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	636.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	380.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	817.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Epi-alpha-amyrin	[H][C@@]12[C@H](C)[C@@H](C)CC[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]12C	2986.9	Standard polar	33892256
Epi-alpha-amyrin	[H][C@@]12[C@H](C)[C@@H](C)CC[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]12C	3476.7	Standard non polar	33892256
Epi-alpha-amyrin	[H][C@@]12[C@H](C)[C@@H](C)CC[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]12C	3395.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Epi-alpha-amyrin,1TMS,isomer #1	C[C@H]1CC[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[Si](C)(C)C)C(C)(C)C5CC[C@]43C)[C@@H]2[C@@H]1C	3401.5	Semi standard non polar	33892256
Epi-alpha-amyrin,1TBDMS,isomer #1	C[C@H]1CC[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C5CC[C@]43C)[C@@H]2[C@@H]1C	3632.3	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 - Epi-alpha-amyrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ot-0019400000-ecc21700fd27d6595752	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epi-alpha-amyrin GC-MS (1 TMS) - 70eV, Positive	splash10-0089-1011900000-71f0bbb1047a7bd36fff	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epi-alpha-amyrin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epi-alpha-amyrin 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 - Epi-alpha-amyrin 10V, Positive-QTOF	splash10-0a6r-0000900000-27f46712c91e2fe7d8cc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epi-alpha-amyrin 20V, Positive-QTOF	splash10-0a6r-2667900000-91307e1cc3499ae70ecc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epi-alpha-amyrin 40V, Positive-QTOF	splash10-0pba-4769000000-491db2c29a2cc7b52105	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epi-alpha-amyrin 10V, Negative-QTOF	splash10-004i-0000900000-680914865ce022176b1e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epi-alpha-amyrin 20V, Negative-QTOF	splash10-004i-0000900000-3c4b0132aaa763abc804	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epi-alpha-amyrin 40V, Negative-QTOF	splash10-052f-1009500000-56e5e2c7b7fe39a6c8a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epi-alpha-amyrin 10V, Negative-QTOF	splash10-004i-0000900000-590c9e4adfdd12b64d93	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epi-alpha-amyrin 20V, Negative-QTOF	splash10-004i-0000900000-590c9e4adfdd12b64d93	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epi-alpha-amyrin 40V, Negative-QTOF	splash10-00b9-0000900000-2addc6407051fa92c8ce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epi-alpha-amyrin 10V, Positive-QTOF	splash10-004i-0002900000-51e4c5d4328ab3435bac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epi-alpha-amyrin 20V, Positive-QTOF	splash10-004r-0890600000-1a3e5f654e197f8d6c58	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epi-alpha-amyrin 40V, Positive-QTOF	splash10-000i-2930000000-b641b618afc6c69c4b84	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018443

KNApSAcK ID

Not Available

Chemspider ID

35014182

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752025

PDB ID

Not Available

ChEBI ID

175459

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1856251

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 Epi-alpha-amyrin (HMDB0036657)

MOL for HMDB0036657 (Epi-alpha-amyrin)

3D MOL for HMDB0036657 (Epi-alpha-amyrin)

3D SDF for HMDB0036657 (Epi-alpha-amyrin)

3D-SDF for HMDB0036657 (Epi-alpha-amyrin)

PDB for HMDB0036657 (Epi-alpha-amyrin)

3D PDB for HMDB0036657 (Epi-alpha-amyrin)

SMILES for HMDB0036657 (Epi-alpha-amyrin)

INCHI for HMDB0036657 (Epi-alpha-amyrin)

Structure for HMDB0036657 (Epi-alpha-amyrin)

3D Structure for HMDB0036657 (Epi-alpha-amyrin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra