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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:05 UTC

Update Date

2022-03-07 02:52:30 UTC

HMDB ID

HMDB0030317

Secondary Accession Numbers

HMDB30317

Metabolite Identification

Common Name

Petasinoside

Description

Petasinoside belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Based on a literature review very few articles have been published on Petasinoside.

Structure

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


  Mrv0541 05061305092D          

 38 41  0  0  0  0            999 V2000
    5.3542    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457   10.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4849    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329    7.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2300    5.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
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 38 22  1  0  0  0  0
 38 27  1  0  0  0  0
M  END

HMDB0030317
     RDKit          3D
Petasinoside
 75 78  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061305092D          

 38 41  0  0  0  0            999 V2000
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 19 10  2  0  0  0  0
 19 11  1  0  0  0  0
 20 15  1  0  0  0  0
 21  6  1  0  0  0  0
 21 20  1  0  0  0  0
 22 14  1  0  0  0  0
 22 20  1  0  0  0  0
 23 12  1  0  0  0  0
 24 17  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 16  1  0  0  0  0
 28 26  1  0  0  0  0
 29 13  1  0  0  0  0
 29 14  1  0  0  0  0
 29 21  1  0  0  0  0
 30 23  2  0  0  0  0
 31 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33 26  1  0  0  0  0
 34 27  2  0  0  0  0
 35 15  1  0  0  0  0
 35 23  1  0  0  0  0
 36 17  1  0  0  0  0
 36 28  1  0  0  0  0
 37 19  1  0  0  0  0
 37 28  1  0  0  0  0
 38 22  1  0  0  0  0
 38 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030317

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C(/C)C(=O)OC1CN2CCCC2C1COC(=O)\C=C\C1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H37NO9/c1-4-16(2)27(34)38-22-14-29-13-5-6-21(29)20(22)15-35-23(30)12-9-18-7-10-19(11-8-18)37-28-26(33)25(32)24(31)17(3)36-28/h4,7-12,17,20-22,24-26,28,31-33H,5-6,13-15H2,1-3H3/b12-9+,16-4+

> <INCHI_KEY>
JGNHECWVLJXCSV-VCKSHETLSA-N

> <FORMULA>
C28H37NO9

> <MOLECULAR_WEIGHT>
531.5947

> <EXACT_MASS>
531.246831787

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
57.21621464724275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-({[(2E)-3-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}prop-2-enoyl]oxy}methyl)-hexahydro-1H-pyrrolizin-2-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.9396624539999983

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.268696553937605

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.213873066301797

> <JCHEM_PKA_STRONGEST_BASIC>
9.013797418696376

> <JCHEM_POLAR_SURFACE_AREA>
134.99000000000004

> <JCHEM_REFRACTIVITY>
138.0216

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-({[(2E)-3-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}prop-2-enoyl]oxy}methyl)-hexahydro-1H-pyrrolizin-2-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030317
     RDKit          3D
Petasinoside
 75 78  0  0  0  0  0  0  0  0999 V2000
  -10.2072    2.1300   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7868    1.7106   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8417    1.9818   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1675    2.7480   -2.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4670    1.5572   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5429    1.8061   -1.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0930    0.8290    0.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7662    0.3991    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398    0.8149    1.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4005   -0.3181    2.7307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6391   -0.2503    3.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3938   -1.5141    3.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4422   -2.4430    2.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4340   -1.4873    1.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608   -1.1042    0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668   -1.6656   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4593   -1.2556   -0.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137   -1.6681   -1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138   -2.4170   -2.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0533   -1.2070   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -1.5826   -1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -1.1804   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608   -0.3687   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875   -0.0214   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719   -0.4884   -0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3530   -0.0893   -0.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5194   -0.4110   -1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0807    0.7297   -1.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5414    1.5755   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337    2.9886   -1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8235    0.9506   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182    1.7519    0.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4754   -0.3593    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0838   -0.1090    1.5987 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998   -1.1856   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1571   -2.1586   -1.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6585   -1.2943   -1.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288   -1.6437   -2.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8238    1.4813    0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5320    2.0699   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3625    3.1732   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4872    1.1411    0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8176    3.6315   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2514    3.1188   -2.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7666    2.1277   -3.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1002    0.7253   -0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483    1.0609    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7359    1.6747    2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4573   -0.0857    4.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2049    0.6204    3.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7407   -1.9760    4.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2669   -1.3368    2.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9580   -3.1559    3.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9697   -3.0362    1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438   -2.0198    1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7884   -1.5191    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -2.7753   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1060   -1.3624   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153   -0.5643    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180   -2.2399   -2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055    0.0068    0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535    0.6297    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482   -1.0673   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8275    1.5994   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1311    3.0560   -2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4269    3.4853   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7423    3.5047   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4961    0.8569   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6641    1.2136    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4315   -0.9550    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2242   -0.9027    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8936   -1.7639    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6878   -2.2023   -2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964   -1.6760   -2.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783   -2.2892   -2.9034 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 25 37  1  0
 37 38  2  0
 15  8  1  0
 38 22  1  0
 14 10  1  0
 35 27  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  4 43  1  0
  4 44  1  0
  4 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 20 59  1  0
 21 60  1  0
 23 61  1  0
 24 62  1  0
 27 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
 38 75  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       9.995   0.119   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.455   2.786   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.139  18.862   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.455   0.119   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.905   2.786   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   4.032   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.741  13.324   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.241  11.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.296  10.714   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.711  14.468   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.271  12.683   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.820   9.250   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.929   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.405   5.496   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.685   1.452   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.632  18.542   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.266  11.859   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.795  14.148   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.929   4.032   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.465   3.556   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.835   2.786   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.851   8.105   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.398  19.686   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.905  19.366   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.380  17.901   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.145   1.452   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.350  16.757   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       1.465   2.016   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0       4.357   8.426   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.078  21.151   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.935  20.510   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -3.887  17.581   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.375   0.119   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.375   6.641   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.156  17.077   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.826  15.292   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.375   2.786   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4    1   16                                                       
CONECT    5    6   13                                                       
CONECT    6    5   21                                                       
CONECT    7   10   18                                                       
CONECT    8   11   18                                                       
CONECT    9   12   18                                                       
CONECT   10    7   19                                                       
CONECT   11    8   19                                                       
CONECT   12    9   23                                                       
CONECT   13    5   29                                                       
CONECT   14   22   29                                                       
CONECT   15   20   35                                                       
CONECT   16    2    4   27                                                  
CONECT   17    3   24   36                                                  
CONECT   18    7    8    9                                                  
CONECT   19   10   11   37                                                  
CONECT   20   15   21   22                                                  
CONECT   21    6   20   29                                                  
CONECT   22   14   20   38                                                  
CONECT   23   12   30   35                                                  
CONECT   24   17   25   31                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   28   33                                                  
CONECT   27   16   34   38                                                  
CONECT   28   26   36   37                                                  
CONECT   29   13   14   21                                                  
CONECT   30   23                                                            
CONECT   31   24                                                            
CONECT   32   25                                                            
CONECT   33   26                                                            
CONECT   34   27                                                            
CONECT   35   15   23                                                       
CONECT   36   17   28                                                       
CONECT   37   19   28                                                       
CONECT   38   22   27                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0030317
HETATM    1  C1  UNL     1     -10.207   2.130  -0.389  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.787   1.711  -0.212  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.842   1.982  -1.069  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.167   2.748  -2.298  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.467   1.557  -0.864  1.00  0.00           C  
HETATM    6  O1  UNL     1      -5.543   1.806  -1.673  1.00  0.00           O  
HETATM    7  O2  UNL     1      -6.093   0.829   0.277  1.00  0.00           O  
HETATM    8  C6  UNL     1      -4.766   0.399   0.510  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.240   0.815   1.839  1.00  0.00           C  
HETATM   10  N1  UNL     1      -4.400  -0.318   2.731  1.00  0.00           N  
HETATM   11  C8  UNL     1      -5.639  -0.250   3.473  1.00  0.00           C  
HETATM   12  C9  UNL     1      -6.394  -1.514   3.227  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.442  -2.443   2.517  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.434  -1.487   1.916  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.761  -1.104   0.515  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.767  -1.666  -0.488  1.00  0.00           C  
HETATM   17  O3  UNL     1      -2.459  -1.256  -0.221  1.00  0.00           O  
HETATM   18  C14 UNL     1      -1.414  -1.668  -1.029  1.00  0.00           C  
HETATM   19  O4  UNL     1      -1.614  -2.417  -2.016  1.00  0.00           O  
HETATM   20  C15 UNL     1      -0.053  -1.207  -0.703  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.967  -1.583  -1.453  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.347  -1.180  -1.212  1.00  0.00           C  
HETATM   23  C18 UNL     1       2.761  -0.369  -0.188  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.088  -0.021  -0.009  1.00  0.00           C  
HETATM   25  C20 UNL     1       5.072  -0.488  -0.874  1.00  0.00           C  
HETATM   26  O5  UNL     1       6.353  -0.089  -0.614  1.00  0.00           O  
HETATM   27  C21 UNL     1       7.519  -0.411  -1.320  1.00  0.00           C  
HETATM   28  O6  UNL     1       8.081   0.730  -1.884  1.00  0.00           O  
HETATM   29  C22 UNL     1       8.541   1.576  -0.871  1.00  0.00           C  
HETATM   30  C23 UNL     1       8.734   2.989  -1.329  1.00  0.00           C  
HETATM   31  C24 UNL     1       9.823   0.951  -0.350  1.00  0.00           C  
HETATM   32  O7  UNL     1      10.418   1.752   0.626  1.00  0.00           O  
HETATM   33  C25 UNL     1       9.475  -0.359   0.267  1.00  0.00           C  
HETATM   34  O8  UNL     1       9.084  -0.109   1.599  1.00  0.00           O  
HETATM   35  C26 UNL     1       8.500  -1.186  -0.480  1.00  0.00           C  
HETATM   36  O9  UNL     1       9.157  -2.159  -1.264  1.00  0.00           O  
HETATM   37  C27 UNL     1       4.658  -1.294  -1.890  1.00  0.00           C  
HETATM   38  C28 UNL     1       3.329  -1.644  -2.071  1.00  0.00           C  
HETATM   39  H1  UNL     1     -10.824   1.481   0.266  1.00  0.00           H  
HETATM   40  H2  UNL     1     -10.532   2.070  -1.447  1.00  0.00           H  
HETATM   41  H3  UNL     1     -10.362   3.173  -0.033  1.00  0.00           H  
HETATM   42  H4  UNL     1      -8.487   1.141   0.679  1.00  0.00           H  
HETATM   43  H5  UNL     1      -8.818   3.632  -2.063  1.00  0.00           H  
HETATM   44  H6  UNL     1      -7.251   3.119  -2.786  1.00  0.00           H  
HETATM   45  H7  UNL     1      -8.767   2.128  -3.014  1.00  0.00           H  
HETATM   46  H8  UNL     1      -4.100   0.725  -0.332  1.00  0.00           H  
HETATM   47  H9  UNL     1      -3.148   1.061   1.703  1.00  0.00           H  
HETATM   48  H10 UNL     1      -4.736   1.675   2.286  1.00  0.00           H  
HETATM   49  H11 UNL     1      -5.457  -0.086   4.561  1.00  0.00           H  
HETATM   50  H12 UNL     1      -6.205   0.620   3.071  1.00  0.00           H  
HETATM   51  H13 UNL     1      -6.741  -1.976   4.188  1.00  0.00           H  
HETATM   52  H14 UNL     1      -7.267  -1.337   2.563  1.00  0.00           H  
HETATM   53  H15 UNL     1      -4.958  -3.156   3.214  1.00  0.00           H  
HETATM   54  H16 UNL     1      -5.970  -3.036   1.762  1.00  0.00           H  
HETATM   55  H17 UNL     1      -3.444  -2.020   1.987  1.00  0.00           H  
HETATM   56  H18 UNL     1      -5.788  -1.519   0.305  1.00  0.00           H  
HETATM   57  H19 UNL     1      -3.897  -2.775  -0.450  1.00  0.00           H  
HETATM   58  H20 UNL     1      -4.106  -1.362  -1.499  1.00  0.00           H  
HETATM   59  H21 UNL     1       0.115  -0.564   0.145  1.00  0.00           H  
HETATM   60  H22 UNL     1       0.718  -2.240  -2.302  1.00  0.00           H  
HETATM   61  H23 UNL     1       2.005   0.007   0.500  1.00  0.00           H  
HETATM   62  H24 UNL     1       4.354   0.630   0.827  1.00  0.00           H  
HETATM   63  H25 UNL     1       7.248  -1.067  -2.167  1.00  0.00           H  
HETATM   64  H26 UNL     1       7.828   1.599  -0.006  1.00  0.00           H  
HETATM   65  H27 UNL     1       9.131   3.056  -2.348  1.00  0.00           H  
HETATM   66  H28 UNL     1       9.427   3.485  -0.598  1.00  0.00           H  
HETATM   67  H29 UNL     1       7.742   3.505  -1.207  1.00  0.00           H  
HETATM   68  H30 UNL     1      10.496   0.857  -1.237  1.00  0.00           H  
HETATM   69  H31 UNL     1      10.664   1.214   1.427  1.00  0.00           H  
HETATM   70  H32 UNL     1      10.431  -0.955   0.349  1.00  0.00           H  
HETATM   71  H33 UNL     1       9.224  -0.903   2.157  1.00  0.00           H  
HETATM   72  H34 UNL     1       7.894  -1.764   0.262  1.00  0.00           H  
HETATM   73  H35 UNL     1       8.688  -2.202  -2.143  1.00  0.00           H  
HETATM   74  H36 UNL     1       5.396  -1.676  -2.582  1.00  0.00           H  
HETATM   75  H37 UNL     1       3.078  -2.289  -2.903  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    3   42
CONECT    3    4    5
CONECT    4   43   44   45
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   15   46
CONECT    9   10   47   48
CONECT   10   11   14
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   53   54
CONECT   14   15   55
CONECT   15   16   56
CONECT   16   17   57   58
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   21   59
CONECT   21   22   60
CONECT   22   23   23   38
CONECT   23   24   61
CONECT   24   25   25   62
CONECT   25   26   37
CONECT   26   27
CONECT   27   28   35   63
CONECT   28   29
CONECT   29   30   31   64
CONECT   30   65   66   67
CONECT   31   32   33   68
CONECT   32   69
CONECT   33   34   35   70
CONECT   34   71
CONECT   35   36   72
CONECT   36   73
CONECT   37   38   38   74
CONECT   38   75
END

HMDB0030317
     RDKit          3D
Petasinoside
 75 78  0  0  0  0  0  0  0  0999 V2000
  -10.2072    2.1300   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7868    1.7106   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8417    1.9818   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1675    2.7480   -2.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4670    1.5572   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5429    1.8061   -1.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0930    0.8290    0.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7662    0.3991    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398    0.8149    1.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4005   -0.3181    2.7307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6391   -0.2503    3.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3938   -1.5141    3.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4422   -2.4430    2.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4340   -1.4873    1.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608   -1.1042    0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668   -1.6656   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4593   -1.2556   -0.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137   -1.6681   -1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138   -2.4170   -2.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0533   -1.2070   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -1.5826   -1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -1.1804   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608   -0.3687   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875   -0.0214   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719   -0.4884   -0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3530   -0.0893   -0.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5194   -0.4110   -1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0807    0.7297   -1.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5414    1.5755   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337    2.9886   -1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8235    0.9506   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182    1.7519    0.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4754   -0.3593    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0838   -0.1090    1.5987 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998   -1.1856   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1571   -2.1586   -1.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6585   -1.2943   -1.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288   -1.6437   -2.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8238    1.4813    0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5320    2.0699   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3625    3.1732   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4872    1.1411    0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8176    3.6315   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2514    3.1188   -2.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7666    2.1277   -3.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1002    0.7253   -0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483    1.0609    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7359    1.6747    2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4573   -0.0857    4.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2049    0.6204    3.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7407   -1.9760    4.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2669   -1.3368    2.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9580   -3.1559    3.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9697   -3.0362    1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438   -2.0198    1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7884   -1.5191    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -2.7753   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1060   -1.3624   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153   -0.5643    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180   -2.2399   -2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055    0.0068    0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535    0.6297    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482   -1.0673   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8275    1.5994   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1311    3.0560   -2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4269    3.4853   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7423    3.5047   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4961    0.8569   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6641    1.2136    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4315   -0.9550    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2242   -0.9027    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8936   -1.7639    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6878   -2.2023   -2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964   -1.6760   -2.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783   -2.2892   -2.9034 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 25 37  1  0
 37 38  2  0
 15  8  1  0
 38 22  1  0
 14 10  1  0
 35 27  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  4 43  1  0
  4 44  1  0
  4 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 20 59  1  0
 21 60  1  0
 23 61  1  0
 24 62  1  0
 27 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
 38 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glutathione sulfinanilide	HMDB
1-({[(2E)-3-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}prop-2-enoyl]oxy}methyl)-hexahydro-1H-pyrrolizin-2-yl (2E)-2-methylbut-2-enoic acid	HMDB

Chemical Formula

C₂₈H₃₇NO₉

Average Molecular Weight

531.5947

Monoisotopic Molecular Weight

531.246831787

IUPAC Name

1-({[(2E)-3-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}prop-2-enoyl]oxy}methyl)-hexahydro-1H-pyrrolizin-2-yl (2E)-2-methylbut-2-enoate

Traditional Name

1-({[(2E)-3-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}prop-2-enoyl]oxy}methyl)-hexahydro-1H-pyrrolizin-2-yl (2E)-2-methylbut-2-enoate

CAS Registry Number

70474-34-9

SMILES

C\C=C(/C)C(=O)OC1CN2CCCC2C1COC(=O)\C=C\C1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1

InChI Identifier

InChI=1S/C28H37NO9/c1-4-16(2)27(34)38-22-14-29-13-5-6-21(29)20(22)15-35-23(30)12-9-18-7-10-19(11-8-18)37-28-26(33)25(32)24(31)17(3)36-28/h4,7-12,17,20-22,24-26,28,31-33H,5-6,13-15H2,1-3H3/b12-9+,16-4+

InChI Key

JGNHECWVLJXCSV-VCKSHETLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Branched alkanes

Alternative Parents

Not Available

Substituents

Branched alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030317)
Cytoplasm (HMDB: HMDB0030317)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030317)

Source

Endogenous

Endogenous (HMDB: HMDB0030317)

Plant

Plant (HMDB: HMDB0030317)

Exogenous

Food

Food (HMDB: HMDB0030317)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	0.2 g/L	ALOGPS
logP	2.13	ALOGPS
logP	2.94	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	9.01	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	134.99 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	138.02 m³·mol⁻¹	ChemAxon
Polarizability	57.22 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	225.2	31661259
DarkChem	[M-H]-	219.877	31661259
DeepCCS	[M+H]+	210.736	30932474
DeepCCS	[M-H]-	208.34	30932474
DeepCCS	[M-2H]-	241.222	30932474
DeepCCS	[M+Na]+	216.649	30932474
AllCCS	[M+H]+	226.8	32859911
AllCCS	[M+H-H2O]+	225.4	32859911
AllCCS	[M+NH4]+	228.0	32859911
AllCCS	[M+Na]+	228.3	32859911
AllCCS	[M-H]-	211.4	32859911
AllCCS	[M+Na-2H]-	213.5	32859911
AllCCS	[M+HCOO]-	215.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Petasinoside	C\C=C(/C)C(=O)OC1CN2CCCC2C1COC(=O)\C=C\C1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1	5006.5	Standard polar	33892256
Petasinoside	C\C=C(/C)C(=O)OC1CN2CCCC2C1COC(=O)\C=C\C1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1	4005.8	Standard non polar	33892256
Petasinoside	C\C=C(/C)C(=O)OC1CN2CCCC2C1COC(=O)\C=C\C1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1	4252.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Petasinoside,1TMS,isomer #1	C/C=C(\C)C(=O)OC1CN2CCCC2C1COC(=O)/C=C/C1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C1	4185.6	Semi standard non polar	33892256
Petasinoside,1TMS,isomer #2	C/C=C(\C)C(=O)OC1CN2CCCC2C1COC(=O)/C=C/C1=CC=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C1	4169.2	Semi standard non polar	33892256
Petasinoside,1TMS,isomer #3	C/C=C(\C)C(=O)OC1CN2CCCC2C1COC(=O)/C=C/C1=CC=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C1	4166.7	Semi standard non polar	33892256
Petasinoside,2TMS,isomer #1	C/C=C(\C)C(=O)OC1CN2CCCC2C1COC(=O)/C=C/C1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	4144.0	Semi standard non polar	33892256
Petasinoside,2TMS,isomer #2	C/C=C(\C)C(=O)OC1CN2CCCC2C1COC(=O)/C=C/C1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	4147.5	Semi standard non polar	33892256
Petasinoside,2TMS,isomer #3	C/C=C(\C)C(=O)OC1CN2CCCC2C1COC(=O)/C=C/C1=CC=C(OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4137.2	Semi standard non polar	33892256
Petasinoside,3TMS,isomer #1	C/C=C(\C)C(=O)OC1CN2CCCC2C1COC(=O)/C=C/C1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4116.6	Semi standard non polar	33892256
Petasinoside,1TBDMS,isomer #1	C/C=C(\C)C(=O)OC1CN2CCCC2C1COC(=O)/C=C/C1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4425.2	Semi standard non polar	33892256
Petasinoside,1TBDMS,isomer #2	C/C=C(\C)C(=O)OC1CN2CCCC2C1COC(=O)/C=C/C1=CC=C(OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4396.7	Semi standard non polar	33892256
Petasinoside,1TBDMS,isomer #3	C/C=C(\C)C(=O)OC1CN2CCCC2C1COC(=O)/C=C/C1=CC=C(OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4410.6	Semi standard non polar	33892256
Petasinoside,2TBDMS,isomer #1	C/C=C(\C)C(=O)OC1CN2CCCC2C1COC(=O)/C=C/C1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4568.3	Semi standard non polar	33892256
Petasinoside,2TBDMS,isomer #2	C/C=C(\C)C(=O)OC1CN2CCCC2C1COC(=O)/C=C/C1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4575.5	Semi standard non polar	33892256
Petasinoside,2TBDMS,isomer #3	C/C=C(\C)C(=O)OC1CN2CCCC2C1COC(=O)/C=C/C1=CC=C(OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4562.4	Semi standard non polar	33892256
Petasinoside,3TBDMS,isomer #1	C/C=C(\C)C(=O)OC1CN2CCCC2C1COC(=O)/C=C/C1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4722.2	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 - Petasinoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bw9-9110110000-6e525578ff42f8cf5871	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petasinoside GC-MS (2 TMS) - 70eV, Positive	splash10-03ei-9320213000-d08bfd72ba1ba27d0077	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petasinoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petasinoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petasinoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petasinoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petasinoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petasinoside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petasinoside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petasinoside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petasinoside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petasinoside GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petasinoside GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petasinoside GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petasinoside GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petasinoside GC-MS ("Petasinoside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Petasinoside 10V, Positive-QTOF	splash10-008i-3395040000-075f8b3acefb46597319	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petasinoside 20V, Positive-QTOF	splash10-00dr-6793000000-35753e5347c89c6aabf3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petasinoside 40V, Positive-QTOF	splash10-0pc0-9631000000-897a3680cd72d4d7ad98	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petasinoside 10V, Negative-QTOF	splash10-001i-3396280000-b0fb1d6650a8996319e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petasinoside 20V, Negative-QTOF	splash10-053r-2795010000-cec25050820caf90eaff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petasinoside 40V, Negative-QTOF	splash10-00dj-5495000000-16bee9153d2a9e85ae5c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petasinoside 10V, Positive-QTOF	splash10-001i-0220910000-2c5d106be4e473837e70	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petasinoside 20V, Positive-QTOF	splash10-0019-1792120000-abcc0e3f5e9abc247f82	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petasinoside 40V, Positive-QTOF	splash10-00dr-3942010000-f31abbe4780359c410fa	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petasinoside 10V, Negative-QTOF	splash10-001i-1210980000-2b9a0e1b67ca24743c0b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petasinoside 20V, Negative-QTOF	splash10-001j-9110510000-e02cb4c15e5fffea7788	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petasinoside 40V, Negative-QTOF	splash10-0a4i-9210000000-4a9a4cad928eafe35aa6	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB002158

KNApSAcK ID

C00057510

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

131750998

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Petasinoside (HMDB0030317)

MOL for HMDB0030317 (Petasinoside)

3D MOL for HMDB0030317 (Petasinoside)

3D SDF for HMDB0030317 (Petasinoside)

3D-SDF for HMDB0030317 (Petasinoside)

PDB for HMDB0030317 (Petasinoside)

3D PDB for HMDB0030317 (Petasinoside)

SMILES for HMDB0030317 (Petasinoside)

INCHI for HMDB0030317 (Petasinoside)

Structure for HMDB0030317 (Petasinoside)

3D Structure for HMDB0030317 (Petasinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra