Hmdb loader

Showing metabocard for alpha-Amyrin (HMDB0248188)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:21:30 UTC
Update Date2021-09-26 22:58:21 UTC
HMDB IDHMDB0248188
Secondary Accession NumbersNone
Metabolite Identification
Common Namealpha-Amyrin
Descriptionalpha-Amyrin, also known as a-amyrin, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on alpha-Amyrin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alpha-amyrin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically alpha-Amyrin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0248188 (alpha-Amyrin)

  Mrv0541 02241210212D          

 31 35  0  0  0  0            999 V2000
   -1.0716   -1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -2.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0248188 (alpha-Amyrin)

HMDB0248188
     RDKit          3D
alpha-Amyrin
 81 85  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0248188 (alpha-Amyrin)

  Mrv0541 02241210212D          

 31 35  0  0  0  0            999 V2000
   -1.0716   -1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -2.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248188

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1C

> <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

> <INCHI_KEY>
FSLPMRQHCOLESF-UHFFFAOYSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.990333955122885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
α-amyrin

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0248188 (alpha-Amyrin)

HMDB0248188
     RDKit          3D
alpha-Amyrin
 81 85  0  0  0  0  0  0  0  0999 V2000
   -6.3151    1.2866   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1470    1.5760    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687    0.8731    1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8776   -0.5610    1.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835   -0.8342    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9170   -1.7483   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854   -1.4993    1.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192   -1.8640    0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696   -0.7805    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690   -1.2915   -1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5264    0.5056    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363    1.6917    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422    1.8717   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596    0.5514   -0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109    0.6202   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854    0.3241   -2.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2565    1.9528   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316    1.8421    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4232    0.9245   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5982    0.9833    0.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298   -0.4617   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097   -1.1491    1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2981   -1.2608   -1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3500   -0.4331    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351   -1.7873   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986   -1.7741    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857   -0.4780    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629    0.0241    1.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984    0.4956    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025    1.3817   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0478    0.9265   -1.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5675    0.2263   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1919    1.8400   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2071    1.7573   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2346    2.6743    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3765    0.8872    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8170    1.4217    2.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7261   -1.1871    1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7305   -0.8966    2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0322   -1.9116   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5480   -1.5442   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492   -2.7897   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0335   -2.4382    2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400   -0.8092    2.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811   -2.1560    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270   -2.8011    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757   -2.2369   -1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832   -0.5676   -2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -1.6242   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624    2.6422    0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6712    2.5971   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195    2.2527    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367    0.3703   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681    1.1122   -2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662   -0.6260   -2.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    0.5311   -2.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    2.7274   -0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    2.4073   -1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186    1.5817    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8909    2.8681    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6993    1.3174   -1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9638    1.8886    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9293   -0.6844    1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976   -0.8907    1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3384   -2.2317    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9524   -0.6198   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131   -1.7188   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883   -2.1094   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923   -0.1910    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614   -2.1289   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -2.5173    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025   -2.1227    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078   -2.6386    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    0.7538    2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937   -0.8500    2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4269    0.4290    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680    1.0397    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795    2.3586   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307    1.8542   -2.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472    0.5671   -2.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9356    0.2783   -2.0314 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 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  0
 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  0
  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  0
 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  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
M  END
Download

PDB for HMDB0248188 (alpha-Amyrin)

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      -2.000  -3.261   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.666  -4.031   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.666  -3.261   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.666  -1.721   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.667  -0.951   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.335  -1.721   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.001  -0.951   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.001  -2.491   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.000  -0.181   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.000  -1.721   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.335  -0.951   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.667  -1.721   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.667  -3.261   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.002  -4.031   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.666  -0.951   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.666   0.589   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.666   1.359   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.001   0.589   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.335   1.359   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.335   2.899   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.001   3.669   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.323  -5.209   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.335  -4.031   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.344  -5.209   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.667   5.209   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.667   3.669   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.002   2.899   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.002   1.359   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.667   0.589   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.002  -0.181   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.754  -2.809   0.000  0.00  0.00           C+0
CONECT    1    2   10   23                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    7   15   31                                             
CONECT    5    6   29                                                       
CONECT    6    5    7                                                       
CONECT    7    4    6    8   18                                             
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    1    9   11   15                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13                                                            
CONECT   15    4   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18    7   17   19                                                  
CONECT   19   18   20   29                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23    1   13   22   24                                             
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26   20   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29    5   19   28   30                                             
CONECT   30   29                                                            
CONECT   31    4                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END
Download

3D PDB for HMDB0248188 (alpha-Amyrin)

COMPND    HMDB0248188
HETATM    1  C1  UNL     1      -6.315   1.287  -0.740  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.147   1.576   0.173  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.269   0.873   1.495  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.878  -0.561   1.477  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.583  -0.834   0.700  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.917  -1.748  -0.401  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.585  -1.499   1.648  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.319  -1.864   0.929  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.770  -0.781   0.064  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.669  -1.291  -1.352  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.526   0.506   0.176  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.936   1.692   0.116  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.542   1.872  -0.070  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.160   0.551  -0.487  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.611   0.620  -0.765  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.885   0.324  -2.253  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.257   1.953  -0.508  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.432   1.842   0.475  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.423   0.924  -0.163  1.00  0.00           C  
HETATM   20  O1  UNL     1       6.598   0.983   0.619  1.00  0.00           O  
HETATM   21  C20 UNL     1       4.830  -0.462  -0.191  1.00  0.00           C  
HETATM   22  C21 UNL     1       5.410  -1.149   1.061  1.00  0.00           C  
HETATM   23  C22 UNL     1       5.298  -1.261  -1.363  1.00  0.00           C  
HETATM   24  C23 UNL     1       3.350  -0.433   0.004  1.00  0.00           C  
HETATM   25  C24 UNL     1       2.735  -1.787  -0.190  1.00  0.00           C  
HETATM   26  C25 UNL     1       1.399  -1.774   0.502  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.686  -0.478   0.481  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.563   0.024   1.909  1.00  0.00           C  
HETATM   29  C28 UNL     1      -2.998   0.496   0.391  1.00  0.00           C  
HETATM   30  C29 UNL     1      -3.802   1.382  -0.498  1.00  0.00           C  
HETATM   31  C30 UNL     1      -4.048   0.926  -1.890  1.00  0.00           C  
HETATM   32  H1  UNL     1      -6.568   0.226  -0.824  1.00  0.00           H  
HETATM   33  H2  UNL     1      -6.192   1.840  -1.669  1.00  0.00           H  
HETATM   34  H3  UNL     1      -7.207   1.757  -0.231  1.00  0.00           H  
HETATM   35  H4  UNL     1      -5.235   2.674   0.412  1.00  0.00           H  
HETATM   36  H5  UNL     1      -6.377   0.887   1.732  1.00  0.00           H  
HETATM   37  H6  UNL     1      -4.817   1.422   2.347  1.00  0.00           H  
HETATM   38  H7  UNL     1      -5.726  -1.187   1.074  1.00  0.00           H  
HETATM   39  H8  UNL     1      -4.731  -0.897   2.500  1.00  0.00           H  
HETATM   40  H9  UNL     1      -5.032  -1.912  -0.514  1.00  0.00           H  
HETATM   41  H10 UNL     1      -3.548  -1.544  -1.395  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.549  -2.790  -0.149  1.00  0.00           H  
HETATM   43  H12 UNL     1      -3.034  -2.438   2.043  1.00  0.00           H  
HETATM   44  H13 UNL     1      -2.440  -0.809   2.497  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.581  -2.156   1.706  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.527  -2.801   0.359  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.276  -2.237  -1.489  1.00  0.00           H  
HETATM   48  H17 UNL     1      -1.083  -0.568  -2.081  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.354  -1.624  -1.624  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.462   2.642   0.199  1.00  0.00           H  
HETATM   51  H20 UNL     1       0.671   2.597  -0.898  1.00  0.00           H  
HETATM   52  H21 UNL     1       0.919   2.253   0.894  1.00  0.00           H  
HETATM   53  H22 UNL     1       0.637   0.370  -1.480  1.00  0.00           H  
HETATM   54  H23 UNL     1       2.268   1.112  -2.785  1.00  0.00           H  
HETATM   55  H24 UNL     1       2.466  -0.626  -2.572  1.00  0.00           H  
HETATM   56  H25 UNL     1       3.913   0.531  -2.534  1.00  0.00           H  
HETATM   57  H26 UNL     1       2.608   2.727  -0.117  1.00  0.00           H  
HETATM   58  H27 UNL     1       3.733   2.407  -1.428  1.00  0.00           H  
HETATM   59  H28 UNL     1       4.119   1.582   1.481  1.00  0.00           H  
HETATM   60  H29 UNL     1       4.891   2.868   0.476  1.00  0.00           H  
HETATM   61  H30 UNL     1       5.699   1.317  -1.144  1.00  0.00           H  
HETATM   62  H31 UNL     1       6.964   1.889   0.471  1.00  0.00           H  
HETATM   63  H32 UNL     1       4.929  -0.684   1.928  1.00  0.00           H  
HETATM   64  H33 UNL     1       6.498  -0.891   1.053  1.00  0.00           H  
HETATM   65  H34 UNL     1       5.338  -2.232   0.998  1.00  0.00           H  
HETATM   66  H35 UNL     1       5.952  -0.620  -2.025  1.00  0.00           H  
HETATM   67  H36 UNL     1       4.513  -1.719  -1.966  1.00  0.00           H  
HETATM   68  H37 UNL     1       5.988  -2.109  -1.076  1.00  0.00           H  
HETATM   69  H38 UNL     1       3.192  -0.191   1.099  1.00  0.00           H  
HETATM   70  H39 UNL     1       2.661  -2.129  -1.217  1.00  0.00           H  
HETATM   71  H40 UNL     1       3.434  -2.517   0.319  1.00  0.00           H  
HETATM   72  H41 UNL     1       1.603  -2.123   1.560  1.00  0.00           H  
HETATM   73  H42 UNL     1       0.808  -2.639   0.075  1.00  0.00           H  
HETATM   74  H43 UNL     1       1.305   0.754   2.209  1.00  0.00           H  
HETATM   75  H44 UNL     1       0.694  -0.850   2.618  1.00  0.00           H  
HETATM   76  H45 UNL     1      -0.427   0.429   2.154  1.00  0.00           H  
HETATM   77  H46 UNL     1      -3.068   1.040   1.399  1.00  0.00           H  
HETATM   78  H47 UNL     1      -3.279   2.359  -0.582  1.00  0.00           H  
HETATM   79  H48 UNL     1      -4.331   1.854  -2.482  1.00  0.00           H  
HETATM   80  H49 UNL     1      -3.147   0.567  -2.436  1.00  0.00           H  
HETATM   81  H50 UNL     1      -4.936   0.278  -2.031  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
Download

SMILES for HMDB0248188 (alpha-Amyrin)

CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1C
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INCHI for HMDB0248188 (alpha-Amyrin)

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
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View in JSmolView Stereo Labels
Synonyms
ValueSource
a-AmyrinGenerator
Α-amyrinGenerator
Epi-a-amyrinHMDB
Epi-α-amyrinHMDB
Chemical FormulaC30H50O
Average Molecular Weight426.7174
Monoisotopic Molecular Weight426.386166222
IUPAC Name4,4,6a,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 Nameα-amyrin
CAS Registry NumberNot Available
SMILES
CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1C
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
InChI KeyFSLPMRQHCOLESF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB031259
KNApSAcK IDC00003737
Chemspider ID196214
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAmyrin
METLIN IDNot Available
PubChem Compound225688
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]