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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:36:29 UTC

Update Date

2022-03-07 02:56:49 UTC

HMDB ID

HMDB0040976

Secondary Accession Numbers

HMDB40976

Metabolite Identification

Common Name

3-Epimasticadienolic acid

Description

3-Epimasticadienolic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3-Epimasticadienolic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241209592D          

 33 36  0  0  0  0            999 V2000
    2.5634    1.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    1.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    1.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809    1.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011   -0.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007    0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -0.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812    0.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826    0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419   -0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6464   -0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8458   -0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047   -0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2844    0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440    0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223    0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444   -2.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7652   -1.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4861   -2.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014    1.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014    1.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804    2.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    2.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -0.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7652    0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6464    0.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447    1.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447    1.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  9  1  0  0  0  0
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  6 22  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  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
 29 32  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

HMDB0040976
     RDKit          3D
3-Epimasticadienolic acid
 81 84  0  0  0  0  0  0  0  0999 V2000
    6.6082    2.2958    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3085    0.8474    1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 81  1  0
M  END


  Mrv0541 02241209592D          

 33 36  0  0  0  0            999 V2000
    2.5634    1.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    1.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  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
 29 32  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040976

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,19,21-22,24-25,31H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10+

> <INCHI_KEY>
UILQHUKSFUOOLH-KEBDBYFISA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.7003

> <EXACT_MASS>
456.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.77353394377532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
7.46

> <JCHEM_LOGP>
6.942022944666666

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.554178983383924

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.81229343506007

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8068031566409161

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
136.52849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040976
     RDKit          3D
3-Epimasticadienolic acid
 81 84  0  0  0  0  0  0  0  0999 V2000
    6.6082    2.2958    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3085    0.8474    1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7548    0.1886    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288    0.7968   -0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384    0.7126   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237   -0.6697   -1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303   -1.4265   -2.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179   -0.8579   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128   -2.3803   -1.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -2.5272   -1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -1.3952   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9546   -1.7352    1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273   -1.0098    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814   -1.8813   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950   -1.6758    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364   -0.3915    1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1797   -0.0752    1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6837    0.1452    2.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9951   -1.2788    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    1.1074    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9929    2.2033    1.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331    1.5791   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585    0.9769   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124    0.7147    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082    1.9175    1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757    0.3059    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060    1.3644    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464    0.8960   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -0.2988   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    0.0546   -2.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6190    0.2298    2.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648   -0.9796    2.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2009    0.9591    3.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6362    2.8232    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    2.7186    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3078    2.4205    0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5347   -0.8609    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6995    1.8803   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0762    0.3525   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118    1.1868   -2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4949    1.3013   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493   -1.1865   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924   -1.4613   -2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974   -0.9982   -3.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8891   -2.4853   -2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023   -0.6120   -2.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -2.8302   -2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -2.8758   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -2.3503   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251   -3.4759   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3848   -2.6208    1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766   -2.0766    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426   -0.8973    1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506   -2.8790   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7586   -2.5168    1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0700   -1.7554   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842   -0.5851    2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5649   -0.4796    2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9020   -0.1751    3.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9753    1.1781    2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0505   -1.0235    0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7602   -2.2048    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0494   -1.3094   -0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5492    0.8826   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9667    2.9843    0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5065    2.6851   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0111    1.4251   -1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404   -0.0175   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565    1.6142   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425    2.2503    1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6567    1.6942    2.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167    2.7852    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    0.1994    1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987    2.0629   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656    2.0017    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864    1.7489   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    0.6871    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010   -0.4635   -1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399   -0.2253   -3.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429    1.1446   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9454    1.6268    3.5724 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  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
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 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  1  0
  2 31  1  0
 31 32  2  0
 31 33  1  0
 29  8  1  0
 29 11  1  0
 26 13  1  0
 24 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 33 81  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       4.785   2.018   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.187   3.364   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.691   3.663   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.644   2.467   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.495  -0.074   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.748   1.419   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.001   0.075   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.494  -0.224   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.392   1.120   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.888   0.673   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.438  -0.822   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.673  -1.122   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.179  -1.719   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.982  -0.822   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.131   0.673   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.935   1.570   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.588   0.971   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.588  -0.523   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.683  -3.962   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -7.028  -3.365   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.374  -4.261   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.243   1.869   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.243   3.364   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.897   3.813   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.148   2.616   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.598   4.261   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.785  -0.523   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.280  -0.672   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.028   0.673   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.673   0.225   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.925   2.616   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.430   2.018   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.430   3.663   0.000  0.00  0.00           C+0
CONECT    1    2   10   32                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    9   25                                                  
CONECT    5    6                                                            
CONECT    6    5    7   22   25                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    1    9   11   27                                             
CONECT   11   10                                                            
CONECT   12   13                                                            
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   13   19   21                                                  
CONECT   21   20                                                            
CONECT   22    6   17   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25    4    6   24   26                                             
CONECT   26   25                                                            
CONECT   27   10   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32    1   29   31   33                                             
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0040976
HETATM    1  C1  UNL     1       6.608   2.296   1.147  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.308   0.847   1.406  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.755   0.189   0.409  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.429   0.797  -0.908  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.938   0.713  -1.221  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.424  -0.670  -1.270  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.230  -1.427  -2.370  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.018  -0.858  -1.670  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.713  -2.380  -1.683  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.285  -2.527  -1.217  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.242  -1.395  -0.223  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.955  -1.735   1.062  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.127  -1.010   0.163  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.081  -1.881  -0.005  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.495  -1.676   0.323  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.736  -0.391   1.089  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.180  -0.075   1.004  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.684   0.145   2.439  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.995  -1.279   0.494  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.578   1.107   0.209  1.00  0.00           C  
HETATM   21  O1  UNL     1      -5.993   2.203   1.016  1.00  0.00           O  
HETATM   22  C21 UNL     1      -4.633   1.579  -0.826  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.259   0.977  -0.811  1.00  0.00           C  
HETATM   24  C23 UNL     1      -2.812   0.715   0.576  1.00  0.00           C  
HETATM   25  C24 UNL     1      -3.008   1.918   1.490  1.00  0.00           C  
HETATM   26  C25 UNL     1      -1.376   0.306   0.736  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.406   1.364   0.345  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.946   0.896  -0.145  1.00  0.00           C  
HETATM   29  C28 UNL     1       0.873  -0.299  -1.013  1.00  0.00           C  
HETATM   30  C29 UNL     1      -0.156   0.055  -2.116  1.00  0.00           C  
HETATM   31  C30 UNL     1       6.619   0.230   2.689  1.00  0.00           C  
HETATM   32  O2  UNL     1       6.365  -0.980   2.895  1.00  0.00           O  
HETATM   33  O3  UNL     1       7.201   0.959   3.710  1.00  0.00           O  
HETATM   34  H1  UNL     1       5.636   2.823   0.982  1.00  0.00           H  
HETATM   35  H2  UNL     1       7.030   2.719   2.084  1.00  0.00           H  
HETATM   36  H3  UNL     1       7.308   2.421   0.293  1.00  0.00           H  
HETATM   37  H4  UNL     1       5.535  -0.861   0.588  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.700   1.880  -0.840  1.00  0.00           H  
HETATM   39  H6  UNL     1       6.076   0.352  -1.652  1.00  0.00           H  
HETATM   40  H7  UNL     1       3.812   1.187  -2.215  1.00  0.00           H  
HETATM   41  H8  UNL     1       3.495   1.301  -0.393  1.00  0.00           H  
HETATM   42  H9  UNL     1       3.749  -1.186  -0.342  1.00  0.00           H  
HETATM   43  H10 UNL     1       5.292  -1.461  -2.121  1.00  0.00           H  
HETATM   44  H11 UNL     1       3.997  -0.998  -3.366  1.00  0.00           H  
HETATM   45  H12 UNL     1       3.889  -2.485  -2.419  1.00  0.00           H  
HETATM   46  H13 UNL     1       2.002  -0.612  -2.786  1.00  0.00           H  
HETATM   47  H14 UNL     1       1.901  -2.830  -2.656  1.00  0.00           H  
HETATM   48  H15 UNL     1       2.326  -2.876  -0.873  1.00  0.00           H  
HETATM   49  H16 UNL     1      -0.449  -2.350  -1.999  1.00  0.00           H  
HETATM   50  H17 UNL     1       0.125  -3.476  -0.661  1.00  0.00           H  
HETATM   51  H18 UNL     1       0.385  -2.621   1.479  1.00  0.00           H  
HETATM   52  H19 UNL     1       1.977  -2.077   0.968  1.00  0.00           H  
HETATM   53  H20 UNL     1       0.843  -0.897   1.749  1.00  0.00           H  
HETATM   54  H21 UNL     1      -1.851  -2.879  -0.430  1.00  0.00           H  
HETATM   55  H22 UNL     1      -3.759  -2.517   1.033  1.00  0.00           H  
HETATM   56  H23 UNL     1      -4.070  -1.755  -0.616  1.00  0.00           H  
HETATM   57  H24 UNL     1      -3.384  -0.585   2.128  1.00  0.00           H  
HETATM   58  H25 UNL     1      -6.565  -0.480   2.681  1.00  0.00           H  
HETATM   59  H26 UNL     1      -4.902  -0.175   3.189  1.00  0.00           H  
HETATM   60  H27 UNL     1      -5.975   1.178   2.635  1.00  0.00           H  
HETATM   61  H28 UNL     1      -7.051  -1.023   0.821  1.00  0.00           H  
HETATM   62  H29 UNL     1      -5.760  -2.205   1.006  1.00  0.00           H  
HETATM   63  H30 UNL     1      -6.049  -1.309  -0.597  1.00  0.00           H  
HETATM   64  H31 UNL     1      -6.549   0.883  -0.340  1.00  0.00           H  
HETATM   65  H32 UNL     1      -5.967   2.984   0.411  1.00  0.00           H  
HETATM   66  H33 UNL     1      -4.507   2.685  -0.761  1.00  0.00           H  
HETATM   67  H34 UNL     1      -5.011   1.425  -1.882  1.00  0.00           H  
HETATM   68  H35 UNL     1      -3.340  -0.017  -1.339  1.00  0.00           H  
HETATM   69  H36 UNL     1      -2.556   1.614  -1.344  1.00  0.00           H  
HETATM   70  H37 UNL     1      -2.042   2.250   1.966  1.00  0.00           H  
HETATM   71  H38 UNL     1      -3.657   1.694   2.352  1.00  0.00           H  
HETATM   72  H39 UNL     1      -3.317   2.785   0.881  1.00  0.00           H  
HETATM   73  H40 UNL     1      -1.260   0.199   1.880  1.00  0.00           H  
HETATM   74  H41 UNL     1      -0.899   2.063  -0.354  1.00  0.00           H  
HETATM   75  H42 UNL     1      -0.166   2.002   1.241  1.00  0.00           H  
HETATM   76  H43 UNL     1       1.286   1.749  -0.776  1.00  0.00           H  
HETATM   77  H44 UNL     1       1.590   0.687   0.730  1.00  0.00           H  
HETATM   78  H45 UNL     1      -1.101  -0.464  -1.984  1.00  0.00           H  
HETATM   79  H46 UNL     1       0.240  -0.225  -3.119  1.00  0.00           H  
HETATM   80  H47 UNL     1      -0.343   1.145  -2.094  1.00  0.00           H  
HETATM   81  H48 UNL     1       7.945   1.627   3.572  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3   31
CONECT    3    4   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7    8   42
CONECT    7   43   44   45
CONECT    8    9   29   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   13   29
CONECT   12   51   52   53
CONECT   13   14   14   26
CONECT   14   15   54
CONECT   15   16   55   56
CONECT   16   17   24   57
CONECT   17   18   19   20
CONECT   18   58   59   60
CONECT   19   61   62   63
CONECT   20   21   22   64
CONECT   21   65
CONECT   22   23   66   67
CONECT   23   24   68   69
CONECT   24   25   26
CONECT   25   70   71   72
CONECT   26   27   73
CONECT   27   28   74   75
CONECT   28   29   76   77
CONECT   29   30
CONECT   30   78   79   80
CONECT   31   32   32   33
CONECT   33   81
END

HMDB0040976
     RDKit          3D
3-Epimasticadienolic acid
 81 84  0  0  0  0  0  0  0  0999 V2000
    6.6082    2.2958    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3085    0.8474    1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7548    0.1886    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288    0.7968   -0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384    0.7126   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237   -0.6697   -1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303   -1.4265   -2.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179   -0.8579   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128   -2.3803   -1.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -2.5272   -1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -1.3952   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9546   -1.7352    1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273   -1.0098    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814   -1.8813   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950   -1.6758    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364   -0.3915    1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1797   -0.0752    1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6837    0.1452    2.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9951   -1.2788    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    1.1074    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9929    2.2033    1.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331    1.5791   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585    0.9769   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124    0.7147    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082    1.9175    1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757    0.3059    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060    1.3644    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464    0.8960   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -0.2988   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    0.0546   -2.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6190    0.2298    2.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648   -0.9796    2.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2009    0.9591    3.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6362    2.8232    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    2.7186    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3078    2.4205    0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5347   -0.8609    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6995    1.8803   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0762    0.3525   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118    1.1868   -2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4949    1.3013   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493   -1.1865   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924   -1.4613   -2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974   -0.9982   -3.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8891   -2.4853   -2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023   -0.6120   -2.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -2.8302   -2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -2.8758   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -2.3503   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251   -3.4759   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3848   -2.6208    1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766   -2.0766    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426   -0.8973    1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506   -2.8790   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7586   -2.5168    1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0700   -1.7554   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842   -0.5851    2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5649   -0.4796    2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9020   -0.1751    3.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9753    1.1781    2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0505   -1.0235    0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7602   -2.2048    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0494   -1.3094   -0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5492    0.8826   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9667    2.9843    0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5065    2.6851   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0111    1.4251   -1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404   -0.0175   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565    1.6142   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425    2.2503    1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6567    1.6942    2.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167    2.7852    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    0.1994    1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987    2.0629   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656    2.0017    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864    1.7489   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    0.6871    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010   -0.4635   -1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399   -0.2253   -3.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429    1.1446   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9454    1.6268    3.5724 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  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
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 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  1  0
  2 31  1  0
 31 32  2  0
 31 33  1  0
 29  8  1  0
 29 11  1  0
 26 13  1  0
 24 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 33 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Epimasticadienolate	Generator
(2E)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₀H₄₈O₃

Average Molecular Weight

456.7003

Monoisotopic Molecular Weight

456.360345402

IUPAC Name

(2E)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}-2-methylhept-2-enoic acid

Traditional Name

(2E)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}-2-methylhept-2-enoic acid

CAS Registry Number

Not Available

SMILES

CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,19,21-22,24-25,31H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10+

InChI Key

UILQHUKSFUOOLH-KEBDBYFISA-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
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Cholane-skeleton
Bile acid, alcohol, or derivatives
Steroid acid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
Hydroxysteroid
Steroid
Delta-7-steroid
Medium-chain fatty acid
Hydroxy fatty acid
Unsaturated fatty acid
Fatty acyl
Fatty acid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040976)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040976)

Source

Endogenous

Endogenous (HMDB: HMDB0040976)

Plant

Plant (HMDB: HMDB0040976)

Animal

Animal (HMDB: HMDB0040976)

Exogenous

Food

Food (HMDB: HMDB0040976)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040976)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040976)

Cellular process

Cell signaling (HMDB: HMDB0040976)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040976)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040976)

Nutrient

Nutrient (HMDB: HMDB0040976)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040976)

Emulsifier (HMDB: HMDB0040976)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	122 - 123 °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	0.00033 g/L	ALOGPS
logP	7.46	ALOGPS
logP	6.94	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.81	ChemAxon
pKa (Strongest Basic)	-0.81	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	5	ChemAxon
Refractivity	136.53 m³·mol⁻¹	ChemAxon
Polarizability	54.77 Å³	ChemAxon
Number of Rings	4	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]+	205.944	31661259
DarkChem	[M-H]-	203.379	31661259
DeepCCS	[M-2H]-	244.559	30932474
DeepCCS	[M+Na]+	219.734	30932474
AllCCS	[M+H]+	217.9	32859911
AllCCS	[M+H-H2O]+	216.2	32859911
AllCCS	[M+NH4]+	219.5	32859911
AllCCS	[M+Na]+	220.0	32859911
AllCCS	[M-H]-	215.8	32859911
AllCCS	[M+Na-2H]-	218.1	32859911
AllCCS	[M+HCOO]-	220.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Epimasticadienolic acid	CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C	3868.0	Standard polar	33892256
3-Epimasticadienolic acid	CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C	3476.1	Standard non polar	33892256
3-Epimasticadienolic acid	CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C	3767.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Epimasticadienolic acid,1TMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C)C(=O)O[Si](C)(C)C	3753.6	Semi standard non polar	33892256
3-Epimasticadienolic acid,1TMS,isomer #2	C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)CCC4(C)C3CCC12C)C(=O)O	3863.4	Semi standard non polar	33892256
3-Epimasticadienolic acid,2TMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)CCC4(C)C3CCC12C)C(=O)O[Si](C)(C)C	3733.7	Semi standard non polar	33892256
3-Epimasticadienolic acid,1TBDMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C)C(=O)O[Si](C)(C)C(C)(C)C	3982.8	Semi standard non polar	33892256
3-Epimasticadienolic acid,1TBDMS,isomer #2	C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(=O)O	4083.2	Semi standard non polar	33892256
3-Epimasticadienolic acid,2TBDMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(=O)O[Si](C)(C)C(C)(C)C	4177.9	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 - 3-Epimasticadienolic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-0003900000-7cf93ee65be12ebad4ac	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Epimasticadienolic acid GC-MS (2 TMS) - 70eV, Positive	splash10-000i-1001190000-d3059363eebff19b9f9c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Epimasticadienolic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Epimasticadienolic 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 - 3-Epimasticadienolic acid 10V, Positive-QTOF	splash10-052r-0002900000-f6cbf2560e5cb360f412	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epimasticadienolic acid 20V, Positive-QTOF	splash10-000l-2009500000-36bf724125f787e73e12	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epimasticadienolic acid 40V, Positive-QTOF	splash10-0f76-3019100000-18ef2205f67094185e3c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epimasticadienolic acid 10V, Negative-QTOF	splash10-0a4i-0000900000-48e072b468fda975e6c3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epimasticadienolic acid 20V, Negative-QTOF	splash10-0btl-0002900000-5bfed61afe1721ff98be	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epimasticadienolic acid 40V, Negative-QTOF	splash10-000e-5009600000-99d2c399b5cbcf99b6f1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epimasticadienolic acid 10V, Negative-QTOF	splash10-0bt9-0000900000-dc4269ddb44718850b95	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epimasticadienolic acid 20V, Negative-QTOF	splash10-03e9-0006900000-cc6753261f166eb5c822	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epimasticadienolic acid 40V, Negative-QTOF	splash10-01ot-3009800000-3d09b455cae7c8ae290d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epimasticadienolic acid 10V, Positive-QTOF	splash10-0002-9204200000-30a442b3483269432ff2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epimasticadienolic acid 20V, Positive-QTOF	splash10-014j-9015000000-e12a52939bed0d428d75	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epimasticadienolic acid 40V, Positive-QTOF	splash10-052b-9423000000-647a30cb23817da53314	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB020831

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15560131

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 3-Epimasticadienolic acid (HMDB0040976)

MOL for HMDB0040976 (3-Epimasticadienolic acid)

3D MOL for HMDB0040976 (3-Epimasticadienolic acid)

3D SDF for HMDB0040976 (3-Epimasticadienolic acid)

3D-SDF for HMDB0040976 (3-Epimasticadienolic acid)

PDB for HMDB0040976 (3-Epimasticadienolic acid)

3D PDB for HMDB0040976 (3-Epimasticadienolic acid)

SMILES for HMDB0040976 (3-Epimasticadienolic acid)

INCHI for HMDB0040976 (3-Epimasticadienolic acid)

Structure for HMDB0040976 (3-Epimasticadienolic acid)

3D Structure for HMDB0040976 (3-Epimasticadienolic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra