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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:04:18 UTC

Update Date

2022-03-07 02:54:44 UTC

HMDB ID

HMDB0036007

Secondary Accession Numbers

HMDB36007

Metabolite Identification

Common Name

Ursonic acid

Description

Ursonic acid, also known as ursonate, 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 Ursonic acid.

Structure

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

  Mrv0541 02241218442D          

 33 37  0  0  0  0            999 V2000
   -1.4293   -1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -2.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -2.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737   -2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -2.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   -2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    0.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117   -1.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0036007
     RDKit          3D
Ursonic acid
 79 83  0  0  0  0  0  0  0  0999 V2000
   -5.5224    2.3950   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4136    1.3649   -1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2514   -1.2804   -1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8968    1.4476   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7397    1.7537   -1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 79  1  0
M  END

  Mrv0541 02241218442D          

 33 37  0  0  0  0            999 V2000
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036007

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,32,33)

> <INCHI_KEY>
MUCRYNWJQNHDJH-UHFFFAOYSA-N

> <FORMULA>
C30H46O3

> <MOLECULAR_WEIGHT>
454.6844

> <EXACT_MASS>
454.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.259989405361466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
6.66

> <JCHEM_LOGP>
7.145333115333335

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.958292730057405

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744125421942908

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4708850131332944

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
132.87569999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,7,8,8a,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036007
     RDKit          3D
Ursonic acid
 79 83  0  0  0  0  0  0  0  0999 V2000
   -5.5224    2.3950   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4136    1.3649   -1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0092    0.1117   -1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336   -1.0115   -1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -1.1894   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6276   -1.6059    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7776   -1.8668    0.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4863   -1.7314    2.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5272   -2.3392   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947   -2.0716    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446   -0.9424   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514   -1.2804   -1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414    0.2751    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968    1.4476   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344    1.6661   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677    0.4994   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    0.8432    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977    1.6840    1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645    1.6972   -1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397    1.7537   -1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5214    1.0008   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5658    1.4995    0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0397   -0.3196    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902   -0.5615    1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -1.3595   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502   -0.4512    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344   -1.3880    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612   -1.6864    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -0.4672    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031    0.1864    1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392    0.0814    0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383    1.2591    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8130    1.2166    1.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2621    2.1576   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0751    2.3678   -1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0716    3.3920   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260    1.7701   -1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0233   -0.1069   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1825    0.2807   -2.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386   -0.8818   -2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5887   -1.9620   -1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962   -2.4991    2.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556   -3.2045    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882   -2.7880   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167   -3.0370    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -1.9642    1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595   -0.3756   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -1.8593   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.9605   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5596    2.3152   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090    2.6320   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031    1.8356   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101   -0.0632   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9745    2.2466    1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    2.4695    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780    1.1007    2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973    2.7258   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    1.3903   -2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813    1.3108   -2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160    2.8154   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024   -0.7054    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4339    0.2829    2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460   -1.5408    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3911   -1.2527   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5767   -2.3808   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8049   -1.1432   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3358   -0.9357   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2666   -1.0843    2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693   -2.3689    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   -2.5090    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355   -2.1007    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -0.2493    2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729    1.2637    1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873   -0.1174    2.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827   -0.0872    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225    2.2145    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6967    0.6582    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290    0.9534    2.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1698    2.2848    1.5956 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  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 13 31  1  0
 31 32  1  0
 32 33  1  0
 32  2  1  0
 31  5  1  0
 29 11  1  0
 29 16  1  0
 26 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  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      -2.668  -3.260   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.333  -4.030   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.001  -3.260   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.001  -1.720   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.000   5.210   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.000   3.670   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   2.900   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.360   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.000   0.590   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.000  -0.950   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.668  -1.720   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.333  -0.950   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.333  -2.490   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.333   3.670   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.668   2.900   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.668   1.360   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.333   0.590   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.001   1.360   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.333   0.590   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.333  -0.950   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.668  -1.720   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.668  -0.180   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.000  -0.950   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335  -1.720   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335  -3.260   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.670  -4.030   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.991  -5.210   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.000  -4.030   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.012  -5.210   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.335  -1.720   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.335  -0.180   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.670   0.590   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.769  -3.054   0.000  0.00  0.00           C+0
CONECT    1    2   21   28                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3   12   20   33                                             
CONECT    5    6                                                            
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16   31                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    4   11   13   17                                             
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    6   14   16                                                  
CONECT   16    9   15   17                                                  
CONECT   17   12   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    4   19   21                                                  
CONECT   21    1   20   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28    1   25   27   29                                             
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31    9   30   32                                                  
CONECT   32   31                                                            
CONECT   33    4                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0036007
HETATM    1  C1  UNL     1      -5.522   2.395  -0.891  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.414   1.365  -1.004  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.009   0.112  -1.534  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.034  -1.011  -1.440  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.476  -1.189  -0.044  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.628  -1.606   0.812  1.00  0.00           C  
HETATM    7  O1  UNL     1      -5.778  -1.867   0.340  1.00  0.00           O  
HETATM    8  O2  UNL     1      -4.486  -1.731   2.185  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.527  -2.339  -0.022  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.195  -2.072   0.609  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.545  -0.942  -0.067  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.251  -1.280  -1.496  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.441   0.275   0.047  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.897   1.448  -0.222  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.534   1.666  -0.627  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.368   0.499  -0.303  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.812   0.843   0.034  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.998   1.684   1.240  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.264   1.697  -1.165  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.740   1.754  -1.324  1.00  0.00           C  
HETATM   21  C19 UNL     1       5.521   1.001  -0.337  1.00  0.00           C  
HETATM   22  O3  UNL     1       6.566   1.500   0.089  1.00  0.00           O  
HETATM   23  C20 UNL     1       5.040  -0.320   0.114  1.00  0.00           C  
HETATM   24  C21 UNL     1       5.590  -0.561   1.499  1.00  0.00           C  
HETATM   25  C22 UNL     1       5.712  -1.359  -0.794  1.00  0.00           C  
HETATM   26  C23 UNL     1       3.550  -0.451   0.034  1.00  0.00           C  
HETATM   27  C24 UNL     1       3.034  -1.388   1.070  1.00  0.00           C  
HETATM   28  C25 UNL     1       1.561  -1.686   0.921  1.00  0.00           C  
HETATM   29  C26 UNL     1       0.742  -0.467   0.630  1.00  0.00           C  
HETATM   30  C27 UNL     1       0.403   0.186   1.943  1.00  0.00           C  
HETATM   31  C28 UNL     1      -2.839   0.081   0.467  1.00  0.00           C  
HETATM   32  C29 UNL     1      -3.738   1.259   0.313  1.00  0.00           C  
HETATM   33  C30 UNL     1      -4.813   1.217   1.411  1.00  0.00           C  
HETATM   34  H1  UNL     1      -6.262   2.158  -0.123  1.00  0.00           H  
HETATM   35  H2  UNL     1      -6.075   2.368  -1.876  1.00  0.00           H  
HETATM   36  H3  UNL     1      -5.072   3.392  -0.799  1.00  0.00           H  
HETATM   37  H4  UNL     1      -3.726   1.770  -1.799  1.00  0.00           H  
HETATM   38  H5  UNL     1      -6.023  -0.107  -1.143  1.00  0.00           H  
HETATM   39  H6  UNL     1      -5.183   0.281  -2.640  1.00  0.00           H  
HETATM   40  H7  UNL     1      -3.239  -0.882  -2.186  1.00  0.00           H  
HETATM   41  H8  UNL     1      -4.589  -1.962  -1.672  1.00  0.00           H  
HETATM   42  H9  UNL     1      -3.896  -2.499   2.541  1.00  0.00           H  
HETATM   43  H10 UNL     1      -2.956  -3.204   0.597  1.00  0.00           H  
HETATM   44  H11 UNL     1      -2.488  -2.788  -1.036  1.00  0.00           H  
HETATM   45  H12 UNL     1      -0.617  -3.037   0.510  1.00  0.00           H  
HETATM   46  H13 UNL     1      -1.364  -1.964   1.695  1.00  0.00           H  
HETATM   47  H14 UNL     1      -0.260  -0.376  -2.175  1.00  0.00           H  
HETATM   48  H15 UNL     1       0.713  -1.859  -1.605  1.00  0.00           H  
HETATM   49  H16 UNL     1      -0.985  -1.961  -1.977  1.00  0.00           H  
HETATM   50  H17 UNL     1      -1.560   2.315  -0.142  1.00  0.00           H  
HETATM   51  H18 UNL     1       0.909   2.632  -0.212  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.503   1.836  -1.725  1.00  0.00           H  
HETATM   53  H20 UNL     1       1.510  -0.063  -1.283  1.00  0.00           H  
HETATM   54  H21 UNL     1       3.974   2.247   1.115  1.00  0.00           H  
HETATM   55  H22 UNL     1       2.254   2.469   1.369  1.00  0.00           H  
HETATM   56  H23 UNL     1       3.178   1.101   2.187  1.00  0.00           H  
HETATM   57  H24 UNL     1       2.897   2.726  -0.940  1.00  0.00           H  
HETATM   58  H25 UNL     1       2.729   1.390  -2.091  1.00  0.00           H  
HETATM   59  H26 UNL     1       4.981   1.311  -2.335  1.00  0.00           H  
HETATM   60  H27 UNL     1       5.116   2.815  -1.413  1.00  0.00           H  
HETATM   61  H28 UNL     1       6.702  -0.705   1.362  1.00  0.00           H  
HETATM   62  H29 UNL     1       5.434   0.283   2.187  1.00  0.00           H  
HETATM   63  H30 UNL     1       5.246  -1.541   1.926  1.00  0.00           H  
HETATM   64  H31 UNL     1       5.391  -1.253  -1.842  1.00  0.00           H  
HETATM   65  H32 UNL     1       5.577  -2.381  -0.385  1.00  0.00           H  
HETATM   66  H33 UNL     1       6.805  -1.143  -0.751  1.00  0.00           H  
HETATM   67  H34 UNL     1       3.336  -0.936  -0.966  1.00  0.00           H  
HETATM   68  H35 UNL     1       3.267  -1.084   2.108  1.00  0.00           H  
HETATM   69  H36 UNL     1       3.569  -2.369   0.924  1.00  0.00           H  
HETATM   70  H37 UNL     1       1.398  -2.509   0.195  1.00  0.00           H  
HETATM   71  H38 UNL     1       1.235  -2.101   1.903  1.00  0.00           H  
HETATM   72  H39 UNL     1      -0.536  -0.249   2.400  1.00  0.00           H  
HETATM   73  H40 UNL     1       0.273   1.264   1.920  1.00  0.00           H  
HETATM   74  H41 UNL     1       1.187  -0.117   2.699  1.00  0.00           H  
HETATM   75  H42 UNL     1      -2.783  -0.087   1.591  1.00  0.00           H  
HETATM   76  H43 UNL     1      -3.223   2.214   0.526  1.00  0.00           H  
HETATM   77  H44 UNL     1      -5.697   0.658   1.138  1.00  0.00           H  
HETATM   78  H45 UNL     1      -4.329   0.953   2.372  1.00  0.00           H  
HETATM   79  H46 UNL     1      -5.170   2.285   1.596  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   32   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6    9   31
CONECT    6    7    7    8
CONECT    8   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   13   29
CONECT   12   47   48   49
CONECT   13   14   14   31
CONECT   14   15   50
CONECT   15   16   51   52
CONECT   16   17   29   53
CONECT   17   18   19   26
CONECT   18   54   55   56
CONECT   19   20   57   58
CONECT   20   21   59   60
CONECT   21   22   22   23
CONECT   23   24   25   26
CONECT   24   61   62   63
CONECT   25   64   65   66
CONECT   26   27   67
CONECT   27   28   68   69
CONECT   28   29   70   71
CONECT   29   30
CONECT   30   72   73   74
CONECT   31   32   75
CONECT   32   33   76
CONECT   33   77   78   79
END

HMDB0036007
     RDKit          3D
Ursonic acid
 79 83  0  0  0  0  0  0  0  0999 V2000
   -5.5224    2.3950   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4136    1.3649   -1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0092    0.1117   -1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336   -1.0115   -1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -1.1894   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6276   -1.6059    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7776   -1.8668    0.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4863   -1.7314    2.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5272   -2.3392   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947   -2.0716    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446   -0.9424   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514   -1.2804   -1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414    0.2751    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968    1.4476   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344    1.6661   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677    0.4994   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    0.8432    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977    1.6840    1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645    1.6972   -1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397    1.7537   -1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5214    1.0008   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5658    1.4995    0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0397   -0.3196    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902   -0.5615    1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -1.3595   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502   -0.4512    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344   -1.3880    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612   -1.6864    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -0.4672    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031    0.1864    1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392    0.0814    0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383    1.2591    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8130    1.2166    1.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2621    2.1576   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0751    2.3678   -1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0716    3.3920   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260    1.7701   -1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0233   -0.1069   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1825    0.2807   -2.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386   -0.8818   -2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5887   -1.9620   -1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962   -2.4991    2.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556   -3.2045    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882   -2.7880   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167   -3.0370    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -1.9642    1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595   -0.3756   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -1.8593   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.9605   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5596    2.3152   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090    2.6320   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031    1.8356   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101   -0.0632   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9745    2.2466    1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    2.4695    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780    1.1007    2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973    2.7258   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    1.3903   -2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813    1.3108   -2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160    2.8154   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024   -0.7054    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4339    0.2829    2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460   -1.5408    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3911   -1.2527   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5767   -2.3808   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8049   -1.1432   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3358   -0.9357   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2666   -1.0843    2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693   -2.3689    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   -2.5090    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355   -2.1007    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -0.2493    2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729    1.2637    1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873   -0.1174    2.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827   -0.0872    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225    2.2145    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6967    0.6582    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290    0.9534    2.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1698    2.2848    1.5956 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  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 13 31  1  0
 31 32  1  0
 32 33  1  0
 32  2  1  0
 31  5  1  0
 29 11  1  0
 29 16  1  0
 26 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ursonate	Generator
3-oxo-12-Ursen-28-Oic acid	HMDB
3-oxo-Urs-12-en-28-Oic acid	HMDB
3-Oxours-12-en-28-Oic acid	HMDB
Bipindaloside	HMDB
1,2,6a,6b,9,9,12a-Heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₃₀H₄₆O₃

Average Molecular Weight

454.6844

Monoisotopic Molecular Weight

454.344695338

IUPAC Name

1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,7,8,8a,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

6246-46-4

SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1C)C(O)=O

InChI Identifier

InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,32,33)

InChI Key

MUCRYNWJQNHDJH-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
Cyclic ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036007)

Source

Endogenous

Endogenous (HMDB: HMDB0036007)

Plant

Plant (HMDB: HMDB0036007)

Animal

Animal (HMDB: HMDB0036007)

Exogenous

Food

Food (HMDB: HMDB0036007)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0036007)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036007)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036007)

Lipid metabolism pathway (HMDB: HMDB0036007)

Cellular process

Cell signaling (HMDB: HMDB0036007)

Biochemical process

Lipid transport (HMDB: HMDB0036007)

Role

Biological role

Energy source (HMDB: HMDB0036007)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036007)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	270 - 275 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00042 g/L	ALOGPS
logP	6.66	ALOGPS
logP	7.15	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	132.88 m³·mol⁻¹	ChemAxon
Polarizability	54.26 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
DarkChem	[M+H]+	206.813	31661259
DarkChem	[M-H]-	200.387	31661259
DeepCCS	[M-2H]-	245.618	30932474
DeepCCS	[M+Na]+	220.847	30932474
AllCCS	[M+H]+	212.9	32859911
AllCCS	[M+H-H2O]+	211.2	32859911
AllCCS	[M+NH4]+	214.6	32859911
AllCCS	[M+Na]+	215.0	32859911
AllCCS	[M-H]-	212.4	32859911
AllCCS	[M+Na-2H]-	214.3	32859911
AllCCS	[M+HCOO]-	216.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ursonic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1C)C(O)=O	3298.5	Standard polar	33892256
Ursonic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1C)C(O)=O	3600.0	Standard non polar	33892256
Ursonic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1C)C(O)=O	3739.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ursonic acid,1TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1C	3700.5	Semi standard non polar	33892256
Ursonic acid,1TMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1C	3802.7	Semi standard non polar	33892256
Ursonic acid,2TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1C	3688.2	Semi standard non polar	33892256
Ursonic acid,2TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1C	3433.7	Standard non polar	33892256
Ursonic acid,1TBDMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1C	3944.6	Semi standard non polar	33892256
Ursonic acid,1TBDMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1C	4011.9	Semi standard non polar	33892256
Ursonic acid,2TBDMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1C	4135.4	Semi standard non polar	33892256
Ursonic acid,2TBDMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1C	3863.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ursonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-004r-1033900000-3e0f0c117340dcef5b68	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ursonic acid GC-MS (1 TMS) - 70eV, Positive	splash10-03dj-2010960000-723a8c6271dba7a06c32	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ursonic acid 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 - Ursonic acid 10V, Positive-QTOF	splash10-0a4i-0000900000-7a3222d13f9a4b546de4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursonic acid 20V, Positive-QTOF	splash10-0a4i-0122900000-cfd9f24190120952a8d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursonic acid 40V, Positive-QTOF	splash10-053i-5297600000-4d316e5ab2f0de3675d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursonic acid 10V, Negative-QTOF	splash10-0udi-0000900000-80dea9280c9867c406fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursonic acid 20V, Negative-QTOF	splash10-0pb9-0000900000-6389c9bfd3b3fae54ac3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursonic acid 40V, Negative-QTOF	splash10-0006-6006900000-6d38924adfe1a9b84a47	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursonic acid 10V, Negative-QTOF	splash10-0udi-0000900000-896a352facf680cb901f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursonic acid 20V, Negative-QTOF	splash10-0udi-0000900000-541929f81a3dad710486	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursonic acid 40V, Negative-QTOF	splash10-0udi-0000900000-0e1fbde2a8312b617dbc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursonic acid 10V, Positive-QTOF	splash10-0a4i-0000900000-ae76be9cb4a5c625051e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursonic acid 20V, Positive-QTOF	splash10-052r-0494700000-bfaec7dcedad439b775f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursonic acid 40V, Positive-QTOF	splash10-0fe0-3960000000-b48a13e5ff4c13d55068	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014822

KNApSAcK ID

C00032465

Chemspider ID

13379436

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Kurt Schwitters

METLIN ID

Not Available

PubChem Compound

13893949

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Ursonic acid (HMDB0036007)

MOL for HMDB0036007 (Ursonic acid)

3D MOL for HMDB0036007 (Ursonic acid)

3D SDF for HMDB0036007 (Ursonic acid)

3D-SDF for HMDB0036007 (Ursonic acid)

PDB for HMDB0036007 (Ursonic acid)

3D PDB for HMDB0036007 (Ursonic acid)

SMILES for HMDB0036007 (Ursonic acid)

INCHI for HMDB0036007 (Ursonic acid)

Structure for HMDB0036007 (Ursonic acid)

3D Structure for HMDB0036007 (Ursonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra