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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:49:50 UTC

Update Date

2022-03-07 02:54:38 UTC

HMDB ID

HMDB0035808

Secondary Accession Numbers

HMDB35808

Metabolite Identification

Common Name

Tomentosolic acid

Description

Tomentosolic acid, also known as tomentosolate, 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 Tomentosolic acid.

Structure

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


  Mrv0541 05061308432D          

 33 37  0  0  0  0            999 V2000
    6.5383    3.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1094    3.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100    0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948    1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2527    2.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8225   -1.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9672    1.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
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 31 23  1  0  0  0  0
 32 25  2  0  0  0  0
 33 25  1  0  0  0  0
M  END

HMDB0035808
     RDKit          3D
Tomentosolic acid
 79 83  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061308432D          

 33 37  0  0  0  0            999 V2000
    6.5383    3.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1094    3.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 17  1  0  0  0  0
 30 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31 23  1  0  0  0  0
 32 25  2  0  0  0  0
 33 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035808

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(CC1)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/h8,21-24,31H,9-17H2,1-7H3,(H,32,33)

> <INCHI_KEY>
HKJOHXSLBNLQHF-UHFFFAOYSA-N

> <FORMULA>
C30H46O3

> <MOLECULAR_WEIGHT>
454.6844

> <EXACT_MASS>
454.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.183279138672226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.41

> <JCHEM_LOGP>
6.132568103666667

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.489433291560097

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.713763178996475

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351231054278742

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
134.28139999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035808
     RDKit          3D
Tomentosolic acid
 79 83  0  0  0  0  0  0  0  0999 V2000
    6.0701    1.6094    1.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1284    1.1775    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633    0.8024    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4018    0.8122    2.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707    0.4091   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236    0.2511    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482    1.2600    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515    1.1822    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980    0.3865   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622    0.5812   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596    0.3584   -2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    2.0108   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4572    2.2369   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2960    1.1180    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3972    1.5876    0.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5735    0.1428    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4220    0.7099    2.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5877   -1.0171    1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   -0.4004    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167   -1.1422    1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499   -1.5763    0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568   -0.9862   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0149   -1.9467   -1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286   -1.0070   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044   -2.2241    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690   -1.1179   -1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599   -1.3562   -1.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827   -0.6817   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969   -1.6684    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529   -2.8587   -0.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0909   -1.4216    1.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881   -0.0002   -1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5267    1.1376   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8145    0.8086    1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6939    2.4315    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5900    2.0286    2.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034    0.4266    3.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232    0.1740    2.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    1.8592    2.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2337    1.3360   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353    2.1502    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787    2.2327    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    0.7477    1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706    0.9429   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431   -0.7098   -2.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531    0.7025   -2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644    0.9228   -2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328    2.6621   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531    2.3782    0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7464    3.1555    0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7320    2.5068   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7267    0.4901   -0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5705    2.5358    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8101    0.0181    3.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1382    1.5841    2.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592    1.1107    2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5686   -0.6053    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6810   -1.4578    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2017   -1.7970    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443   -1.1718   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866   -2.0361    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009   -0.6258    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -2.7082    0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024   -1.4520    1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820   -2.4638   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -2.8467   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -1.5308   -2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914   -1.9734    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5959   -2.8805    0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -2.9421   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206   -0.0950   -2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557   -1.8052   -2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787   -0.9951   -2.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868   -2.4643   -1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925   -1.9230    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628    0.4161   -2.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7351   -0.7441   -1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6344    1.1068   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193    2.1313   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 28 32  1  0
 32 33  1  0
 33  2  1  0
 28  5  1  0
 24  6  1  0
 22  9  1  0
 19 10  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 11 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      12.205   7.324   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.538   5.784   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.193  -3.096   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.213  -3.096   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.536   1.934   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.537  -0.376   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.232   1.563   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.204   3.474   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.870   2.704   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.538   5.014   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.870  -1.916   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.869   0.394   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.203   1.164   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.204  -1.146   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.539   3.474   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.871   0.394   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.205   1.164   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.205   5.784   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.871   5.014   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.537   2.704   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.536  -1.146   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.870   1.164   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.869  -1.146   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.871   3.474   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.538   1.934   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.203  -1.916   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.536   0.394   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.537   1.164   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.204   0.394   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.205   2.704   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.535  -1.916   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      13.538   0.394   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      14.872   2.704   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8    9   20                                                       
CONECT    9    8   22                                                       
CONECT   10   15   18                                                       
CONECT   11   14   21                                                       
CONECT   12   13   23                                                       
CONECT   13   12   27                                                       
CONECT   14   11   29                                                       
CONECT   15   10   30                                                       
CONECT   16   17   28                                                       
CONECT   17   16   30                                                       
CONECT   18    1   10   19                                                  
CONECT   19    2   18   24                                                  
CONECT   20    8   24   28                                                  
CONECT   21   11   26   27                                                  
CONECT   22    9   27   29                                                  
CONECT   23   12   26   31                                                  
CONECT   24   19   20   30                                                  
CONECT   25   30   32   33                                                  
CONECT   26    3    4   21   23                                             
CONECT   27    5   13   21   22                                             
CONECT   28    6   16   20   29                                             
CONECT   29    7   14   22   28                                             
CONECT   30   15   17   24   25                                             
CONECT   31   23                                                            
CONECT   32   25                                                            
CONECT   33   25                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0035808
HETATM    1  C1  UNL     1       6.070   1.609   1.742  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.128   1.178   0.691  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.863   0.802   1.039  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.402   0.812   2.429  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.071   0.409  -0.138  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.624   0.251   0.019  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.948   1.260   0.520  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.551   1.182   0.705  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.098   0.386  -0.494  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.562   0.581  -0.559  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.960   0.358  -2.039  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.973   2.011  -0.285  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.457   2.237  -0.474  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.296   1.118   0.013  1.00  0.00           C  
HETATM   15  O1  UNL     1      -6.397   1.588   0.727  1.00  0.00           O  
HETATM   16  C15 UNL     1      -4.573   0.143   0.921  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.422   0.710   2.280  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.588  -1.017   1.075  1.00  0.00           C  
HETATM   19  C18 UNL     1      -3.325  -0.400   0.276  1.00  0.00           C  
HETATM   20  C19 UNL     1      -2.517  -1.142   1.263  1.00  0.00           C  
HETATM   21  C20 UNL     1      -1.150  -1.576   0.905  1.00  0.00           C  
HETATM   22  C21 UNL     1      -0.557  -0.986  -0.366  1.00  0.00           C  
HETATM   23  C22 UNL     1      -1.015  -1.947  -1.465  1.00  0.00           C  
HETATM   24  C23 UNL     1       0.929  -1.007  -0.407  1.00  0.00           C  
HETATM   25  C24 UNL     1       1.404  -2.224   0.365  1.00  0.00           C  
HETATM   26  C25 UNL     1       1.469  -1.118  -1.834  1.00  0.00           C  
HETATM   27  C26 UNL     1       2.960  -1.356  -1.895  1.00  0.00           C  
HETATM   28  C27 UNL     1       3.783  -0.682  -0.846  1.00  0.00           C  
HETATM   29  C28 UNL     1       4.497  -1.668   0.021  1.00  0.00           C  
HETATM   30  O2  UNL     1       4.553  -2.859  -0.418  1.00  0.00           O  
HETATM   31  O3  UNL     1       5.091  -1.422   1.220  1.00  0.00           O  
HETATM   32  C29 UNL     1       4.988  -0.000  -1.535  1.00  0.00           C  
HETATM   33  C30 UNL     1       5.527   1.138  -0.738  1.00  0.00           C  
HETATM   34  H1  UNL     1       6.814   0.809   1.989  1.00  0.00           H  
HETATM   35  H2  UNL     1       6.694   2.432   1.290  1.00  0.00           H  
HETATM   36  H3  UNL     1       5.590   2.029   2.626  1.00  0.00           H  
HETATM   37  H4  UNL     1       4.203   0.427   3.098  1.00  0.00           H  
HETATM   38  H5  UNL     1       2.523   0.174   2.524  1.00  0.00           H  
HETATM   39  H6  UNL     1       3.181   1.859   2.782  1.00  0.00           H  
HETATM   40  H7  UNL     1       3.234   1.336  -0.849  1.00  0.00           H  
HETATM   41  H8  UNL     1       1.435   2.150   0.810  1.00  0.00           H  
HETATM   42  H9  UNL     1      -0.879   2.233   0.627  1.00  0.00           H  
HETATM   43  H10 UNL     1      -0.715   0.748   1.664  1.00  0.00           H  
HETATM   44  H11 UNL     1      -0.671   0.943  -1.375  1.00  0.00           H  
HETATM   45  H12 UNL     1      -3.243  -0.710  -2.201  1.00  0.00           H  
HETATM   46  H13 UNL     1      -2.153   0.702  -2.717  1.00  0.00           H  
HETATM   47  H14 UNL     1      -3.864   0.923  -2.322  1.00  0.00           H  
HETATM   48  H15 UNL     1      -2.433   2.662  -0.999  1.00  0.00           H  
HETATM   49  H16 UNL     1      -2.753   2.378   0.729  1.00  0.00           H  
HETATM   50  H17 UNL     1      -4.746   3.156   0.127  1.00  0.00           H  
HETATM   51  H18 UNL     1      -4.732   2.507  -1.508  1.00  0.00           H  
HETATM   52  H19 UNL     1      -5.727   0.490  -0.813  1.00  0.00           H  
HETATM   53  H20 UNL     1      -6.571   2.536   0.482  1.00  0.00           H  
HETATM   54  H21 UNL     1      -4.810   0.018   3.091  1.00  0.00           H  
HETATM   55  H22 UNL     1      -5.138   1.584   2.364  1.00  0.00           H  
HETATM   56  H23 UNL     1      -3.459   1.111   2.571  1.00  0.00           H  
HETATM   57  H24 UNL     1      -6.569  -0.605   1.359  1.00  0.00           H  
HETATM   58  H25 UNL     1      -5.681  -1.458   0.055  1.00  0.00           H  
HETATM   59  H26 UNL     1      -5.202  -1.797   1.737  1.00  0.00           H  
HETATM   60  H27 UNL     1      -3.744  -1.172  -0.447  1.00  0.00           H  
HETATM   61  H28 UNL     1      -3.187  -2.036   1.534  1.00  0.00           H  
HETATM   62  H29 UNL     1      -2.501  -0.626   2.274  1.00  0.00           H  
HETATM   63  H30 UNL     1      -1.243  -2.708   0.799  1.00  0.00           H  
HETATM   64  H31 UNL     1      -0.402  -1.452   1.713  1.00  0.00           H  
HETATM   65  H32 UNL     1      -1.982  -2.464  -1.180  1.00  0.00           H  
HETATM   66  H33 UNL     1      -0.332  -2.847  -1.503  1.00  0.00           H  
HETATM   67  H34 UNL     1      -1.014  -1.531  -2.462  1.00  0.00           H  
HETATM   68  H35 UNL     1       1.991  -1.973   1.267  1.00  0.00           H  
HETATM   69  H36 UNL     1       0.596  -2.881   0.739  1.00  0.00           H  
HETATM   70  H37 UNL     1       1.936  -2.942  -0.333  1.00  0.00           H  
HETATM   71  H38 UNL     1       1.321  -0.095  -2.307  1.00  0.00           H  
HETATM   72  H39 UNL     1       0.956  -1.805  -2.482  1.00  0.00           H  
HETATM   73  H40 UNL     1       3.279  -0.995  -2.920  1.00  0.00           H  
HETATM   74  H41 UNL     1       3.187  -2.464  -1.959  1.00  0.00           H  
HETATM   75  H42 UNL     1       4.793  -1.923   2.047  1.00  0.00           H  
HETATM   76  H43 UNL     1       4.563   0.416  -2.484  1.00  0.00           H  
HETATM   77  H44 UNL     1       5.735  -0.744  -1.836  1.00  0.00           H  
HETATM   78  H45 UNL     1       6.634   1.107  -0.804  1.00  0.00           H  
HETATM   79  H46 UNL     1       5.219   2.131  -1.170  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3   33
CONECT    3    4    5
CONECT    4   37   38   39
CONECT    5    6   28   40
CONECT    6    7    7   24
CONECT    7    8   41
CONECT    8    9   42   43
CONECT    9   10   22   44
CONECT   10   11   12   19
CONECT   11   45   46   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   16   52
CONECT   15   53
CONECT   16   17   18   19
CONECT   17   54   55   56
CONECT   18   57   58   59
CONECT   19   20   60
CONECT   20   21   61   62
CONECT   21   22   63   64
CONECT   22   23   24
CONECT   23   65   66   67
CONECT   24   25   26
CONECT   25   68   69   70
CONECT   26   27   71   72
CONECT   27   28   73   74
CONECT   28   29   32
CONECT   29   30   30   31
CONECT   31   75
CONECT   32   33   76   77
CONECT   33   78   79
END

HMDB0035808
     RDKit          3D
Tomentosolic acid
 79 83  0  0  0  0  0  0  0  0999 V2000
    6.0701    1.6094    1.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1284    1.1775    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633    0.8024    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4018    0.8122    2.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707    0.4091   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236    0.2511    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482    1.2600    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515    1.1822    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980    0.3865   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622    0.5812   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596    0.3584   -2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    2.0108   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4572    2.2369   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2960    1.1180    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3972    1.5876    0.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5735    0.1428    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4220    0.7099    2.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5877   -1.0171    1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   -0.4004    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167   -1.1422    1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499   -1.5763    0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568   -0.9862   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0149   -1.9467   -1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286   -1.0070   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044   -2.2241    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690   -1.1179   -1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599   -1.3562   -1.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827   -0.6817   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969   -1.6684    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529   -2.8587   -0.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0909   -1.4216    1.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881   -0.0002   -1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5267    1.1376   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8145    0.8086    1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6939    2.4315    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5900    2.0286    2.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034    0.4266    3.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232    0.1740    2.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    1.8592    2.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2337    1.3360   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353    2.1502    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787    2.2327    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    0.7477    1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706    0.9429   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431   -0.7098   -2.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531    0.7025   -2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644    0.9228   -2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328    2.6621   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531    2.3782    0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7464    3.1555    0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7320    2.5068   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7267    0.4901   -0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5705    2.5358    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8101    0.0181    3.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1382    1.5841    2.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592    1.1107    2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5686   -0.6053    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6810   -1.4578    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2017   -1.7970    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443   -1.1718   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866   -2.0361    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009   -0.6258    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -2.7082    0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024   -1.4520    1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820   -2.4638   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -2.8467   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -1.5308   -2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914   -1.9734    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5959   -2.8805    0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -2.9421   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206   -0.0950   -2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557   -1.8052   -2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787   -0.9951   -2.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868   -2.4643   -1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925   -1.9230    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628    0.4161   -2.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7351   -0.7441   -1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6344    1.1068   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193    2.1313   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 28 32  1  0
 32 33  1  0
 33  2  1  0
 28  5  1  0
 24  6  1  0
 22  9  1  0
 19 10  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 11 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Tomentosolate	Generator
19-Dehydroursolic acid	HMDB
Sanguisorbigenin	HMDB
10-Hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a-carboxylate	Generator
19-Dehydroursolate	Generator

Chemical Formula

C₃₀H₄₆O₃

Average Molecular Weight

454.6844

Monoisotopic Molecular Weight

454.344695338

IUPAC Name

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

Traditional Name

10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-3H-picene-4a-carboxylic acid

CAS Registry Number

6812-98-2

SMILES

CC1=C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(CC1)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/h8,21-24,31H,9-17H2,1-7H3,(H,32,33)

InChI Key

HKJOHXSLBNLQHF-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 alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035808)
Cell membrane (HMDB: HMDB0035808)

Cellular substructure

Extracellular (HMDB: HMDB0035808)
Membrane (HMDB: HMDB0035808)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035808)

Source

Endogenous

Endogenous (HMDB: HMDB0035808)

Plant

Plant (HMDB: HMDB0035808)

Animal

Animal (HMDB: HMDB0035808)

Exogenous

Food

Food (HMDB: HMDB0035808)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035808)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035808)

Cellular process

Cell signaling (HMDB: HMDB0035808)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035808)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035808)

Nutrient

Nutrient (HMDB: HMDB0035808)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035808)

Emulsifier (HMDB: HMDB0035808)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	284.5 - 286 °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	0.0029 g/L	ALOGPS
logP	6.41	ALOGPS
logP	6.13	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.71	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	134.28 m³·mol⁻¹	ChemAxon
Polarizability	54.18 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]+	206.72	31661259
DarkChem	[M-H]-	199.989	31661259
DeepCCS	[M+H]+	214.68	30932474
DeepCCS	[M-H]-	212.322	30932474
DeepCCS	[M-2H]-	245.555	30932474
DeepCCS	[M+Na]+	220.783	30932474
AllCCS	[M+H]+	214.2	32859911
AllCCS	[M+H-H2O]+	212.4	32859911
AllCCS	[M+NH4]+	215.8	32859911
AllCCS	[M+Na]+	216.3	32859911
AllCCS	[M-H]-	214.2	32859911
AllCCS	[M+Na-2H]-	216.0	32859911
AllCCS	[M+HCOO]-	218.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tomentosolic acid	CC1=C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(CC1)C(O)=O	3313.1	Standard polar	33892256
Tomentosolic acid	CC1=C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(CC1)C(O)=O	3588.0	Standard non polar	33892256
Tomentosolic acid	CC1=C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(CC1)C(O)=O	3737.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tomentosolic acid,1TMS,isomer #1	CC1=C(C)C2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1	3804.2	Semi standard non polar	33892256
Tomentosolic acid,1TMS,isomer #2	CC1=C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1	3675.2	Semi standard non polar	33892256
Tomentosolic acid,2TMS,isomer #1	CC1=C(C)C2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1	3582.0	Semi standard non polar	33892256
Tomentosolic acid,1TBDMS,isomer #1	CC1=C(C)C2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1	4024.4	Semi standard non polar	33892256
Tomentosolic acid,1TBDMS,isomer #2	CC1=C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CC1	3925.7	Semi standard non polar	33892256
Tomentosolic acid,2TBDMS,isomer #1	CC1=C(C)C2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CC1	4069.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tomentosolic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-004r-0022900000-ebcbe857c30d5a535078	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tomentosolic acid GC-MS (2 TMS) - 70eV, Positive	splash10-001i-1001190000-7bd1351d71d41632dd79	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tomentosolic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tomentosolic 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 - Tomentosolic acid 10V, Positive-QTOF	splash10-0a4r-0001900000-29267cbc8a23c2bd356c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tomentosolic acid 20V, Positive-QTOF	splash10-052u-0005900000-4ff674c42b749934ff48	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tomentosolic acid 40V, Positive-QTOF	splash10-0fau-5239600000-7299aba50a274fe56e40	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tomentosolic acid 10V, Negative-QTOF	splash10-0udi-0000900000-219d820df253a3e9d15b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tomentosolic acid 20V, Negative-QTOF	splash10-0pbc-0003900000-994ac6d62c990b17364e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tomentosolic acid 40V, Negative-QTOF	splash10-0006-2008900000-6636c0c7eae8d3da52af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tomentosolic acid 10V, Positive-QTOF	splash10-0a4i-0000900000-b513fe9d9f0a9f301522	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tomentosolic acid 20V, Positive-QTOF	splash10-000i-0692200000-845e9713cd3caf845251	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tomentosolic acid 40V, Positive-QTOF	splash10-000i-1950000000-b31661ebb3b68ea376ce	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tomentosolic acid 10V, Negative-QTOF	splash10-0udi-0000900000-896a352facf680cb901f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tomentosolic acid 20V, Negative-QTOF	splash10-0udi-0000900000-29c10783f261f7908797	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tomentosolic acid 40V, Negative-QTOF	splash10-0pb9-0001900000-49941bfa376afc3290f2	2021-09-24	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

FDB014564

KNApSAcK ID

C00052565

Chemspider ID

35014025

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12315243

PDB ID

Not Available

ChEBI ID

172013

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 Tomentosolic acid (HMDB0035808)

MOL for HMDB0035808 (Tomentosolic acid)

3D MOL for HMDB0035808 (Tomentosolic acid)

3D SDF for HMDB0035808 (Tomentosolic acid)

3D-SDF for HMDB0035808 (Tomentosolic acid)

PDB for HMDB0035808 (Tomentosolic acid)

3D PDB for HMDB0035808 (Tomentosolic acid)

SMILES for HMDB0035808 (Tomentosolic acid)

INCHI for HMDB0035808 (Tomentosolic acid)

Structure for HMDB0035808 (Tomentosolic acid)

3D Structure for HMDB0035808 (Tomentosolic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra