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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:38:52 UTC

Update Date

2022-03-07 02:54:34 UTC

HMDB ID

HMDB0035637

Secondary Accession Numbers

HMDB35637

Metabolite Identification

Common Name

Petasitin

Description

Petasitin belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. Based on a literature review a small amount of articles have been published on Petasitin.

Structure

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

HMDB0035637
     RDKit          3D
Petasitin
 52 53  0  0  0  0  0  0  0  0999 V2000
    7.0524    0.7293   -0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -0.0764   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174    0.3915   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6961    1.8101    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5488   -0.4857   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586   -1.6846   -0.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680   -0.0373    0.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269   -0.8545    0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -1.0831    2.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869   -0.3762    2.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -0.1115    1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504    0.7103    2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974    0.9352    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508    1.7143    1.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647    0.2692   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522    0.5377   -1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112    2.0091   -1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2587   -0.2154   -2.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7011    0.1323   -0.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483   -0.5475   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582   -0.8329    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575   -2.3360    0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767   -0.4156   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283    1.0955   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8974    0.2097   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9538    1.7366   -0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3347    0.8087   -2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8499   -1.1193   -1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731    2.0261    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9765    2.5058   -0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834    1.9924    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348   -1.8472    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876   -0.7440    2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.1734    2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776   -0.9717    3.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538    0.6083    3.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440    1.1864    2.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1512    2.5800   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005    2.0871   -2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964    2.4227   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748    0.1588   -3.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450   -1.3015   -2.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1678    0.0084   -3.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5866   -0.0152    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279   -1.0400   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   -2.5364    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670   -2.8496    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165   -2.8001    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131   -0.8350   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539    1.5769    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830    1.3767   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538    1.5170   -0.4194 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  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  8  1  0
 21 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
M  END

  Mrv0541 05061308362D          

 24 25  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  2  0  0  0  0
 13  3  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  2  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 17 13  1  0  0  0  0
 18 12  1  0  0  0  0
 19  4  1  0  0  0  0
 19  5  1  0  0  0  0
 19 15  1  0  0  0  0
 20  6  1  0  0  0  0
 20 11  1  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 16  2  0  0  0  0
 22 18  2  0  0  0  0
 23 19  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035637

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C(/C)C(=O)OC1CCC2=CC(=O)C(=CC2(C)C1C)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-7-12(2)18(22)24-17-9-8-14-10-16(21)15(19(4,5)23)11-20(14,6)13(17)3/h7,10-11,13,17,23H,8-9H2,1-6H3/b12-7+

> <INCHI_KEY>
ITHGBLBTVGSKLJ-KPKJPENVSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.4339

> <EXACT_MASS>
332.198759384

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.25525395054407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4,6,8a-hexahydronaphthalen-2-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.7428027190000006

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.20054928733078

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.51926486524398

> <JCHEM_PKA_STRONGEST_BASIC>
-3.008642708885562

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
96.2992

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035637
     RDKit          3D
Petasitin
 52 53  0  0  0  0  0  0  0  0999 V2000
    7.0524    0.7293   -0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -0.0764   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174    0.3915   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6961    1.8101    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5488   -0.4857   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586   -1.6846   -0.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680   -0.0373    0.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269   -0.8545    0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -1.0831    2.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869   -0.3762    2.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -0.1115    1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504    0.7103    2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974    0.9352    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508    1.7143    1.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647    0.2692   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522    0.5377   -1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112    2.0091   -1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2587   -0.2154   -2.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7011    0.1323   -0.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483   -0.5475   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582   -0.8329    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575   -2.3360    0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767   -0.4156   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283    1.0955   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8974    0.2097   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9538    1.7366   -0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3347    0.8087   -2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8499   -1.1193   -1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731    2.0261    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9765    2.5058   -0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834    1.9924    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348   -1.8472    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876   -0.7440    2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.1734    2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776   -0.9717    3.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538    0.6083    3.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440    1.1864    2.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1512    2.5800   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005    2.0871   -2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964    2.4227   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748    0.1588   -3.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450   -1.3015   -2.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1678    0.0084   -3.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5866   -0.0152    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279   -1.0400   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   -2.5364    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670   -2.8496    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165   -2.8001    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131   -0.8350   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539    1.5769    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830    1.3767   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538    1.5170   -0.4194 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  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  8  1  0
 21 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  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      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.772  -1.746   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.232  -4.414   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   19                                                            
CONECT    5   19                                                            
CONECT    6   20                                                            
CONECT    7    1   12                                                       
CONECT    8    9   14                                                       
CONECT    9    8   17                                                       
CONECT   10   14   16                                                       
CONECT   11   15   20                                                       
CONECT   12    2    7   18                                                  
CONECT   13    3   17   20                                                  
CONECT   14    8   10   20                                                  
CONECT   15   11   16   19                                                  
CONECT   16   10   15   21                                                  
CONECT   17    9   13   24                                                  
CONECT   18   12   22   24                                                  
CONECT   19    4    5   15   23                                             
CONECT   20    6   11   13   14                                             
CONECT   21   16                                                            
CONECT   22   18                                                            
CONECT   23   19                                                            
CONECT   24   17   18                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0035637
HETATM    1  C1  UNL     1       7.052   0.729  -0.960  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.828  -0.076  -0.753  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.717   0.391  -0.213  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.696   1.810   0.209  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.549  -0.486  -0.047  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.559  -1.685  -0.401  1.00  0.00           O  
HETATM    7  O2  UNL     1       2.368  -0.037   0.512  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.227  -0.855   0.687  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.885  -1.083   2.123  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.287  -0.376   2.663  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.378  -0.112   1.690  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.350   0.710   2.002  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.397   0.935   1.009  1.00  0.00           C  
HETATM   14  O3  UNL     1      -4.351   1.714   1.261  1.00  0.00           O  
HETATM   15  C12 UNL     1      -3.365   0.269  -0.287  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.452   0.538  -1.248  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.511   2.009  -1.597  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.259  -0.215  -2.548  1.00  0.00           C  
HETATM   19  O4  UNL     1      -5.701   0.132  -0.745  1.00  0.00           O  
HETATM   20  C16 UNL     1      -2.348  -0.548  -0.528  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.258  -0.833   0.404  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.257  -2.336   0.690  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.077  -0.416  -0.177  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.028   1.095  -0.349  1.00  0.00           C  
HETATM   25  H1  UNL     1       7.897   0.210  -0.440  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.954   1.737  -0.516  1.00  0.00           H  
HETATM   27  H3  UNL     1       7.335   0.809  -2.031  1.00  0.00           H  
HETATM   28  H4  UNL     1       5.850  -1.119  -1.066  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.673   2.026   0.589  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.976   2.506  -0.609  1.00  0.00           H  
HETATM   31  H7  UNL     1       5.383   1.992   1.060  1.00  0.00           H  
HETATM   32  H8  UNL     1       1.535  -1.847   0.285  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.788  -0.744   2.717  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.800  -2.173   2.391  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.778  -0.972   3.492  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.054   0.608   3.159  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.344   1.186   2.969  1.00  0.00           H  
HETATM   38  H14 UNL     1      -5.151   2.580  -0.896  1.00  0.00           H  
HETATM   39  H15 UNL     1      -5.000   2.087  -2.591  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.496   2.423  -1.713  1.00  0.00           H  
HETATM   41  H17 UNL     1      -3.375   0.159  -3.110  1.00  0.00           H  
HETATM   42  H18 UNL     1      -4.245  -1.301  -2.413  1.00  0.00           H  
HETATM   43  H19 UNL     1      -5.168   0.008  -3.169  1.00  0.00           H  
HETATM   44  H20 UNL     1      -5.587  -0.015   0.218  1.00  0.00           H  
HETATM   45  H21 UNL     1      -2.328  -1.040  -1.491  1.00  0.00           H  
HETATM   46  H22 UNL     1      -1.483  -2.536   1.751  1.00  0.00           H  
HETATM   47  H23 UNL     1      -2.067  -2.850   0.108  1.00  0.00           H  
HETATM   48  H24 UNL     1      -0.316  -2.800   0.363  1.00  0.00           H  
HETATM   49  H25 UNL     1       0.113  -0.835  -1.205  1.00  0.00           H  
HETATM   50  H26 UNL     1      -0.554   1.577   0.465  1.00  0.00           H  
HETATM   51  H27 UNL     1      -0.483   1.377  -1.294  1.00  0.00           H  
HETATM   52  H28 UNL     1       1.054   1.517  -0.419  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3   28
CONECT    3    4    5
CONECT    4   29   30   31
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   23   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   12   21
CONECT   12   13   37
CONECT   13   14   14   15
CONECT   15   16   20   20
CONECT   16   17   18   19
CONECT   17   38   39   40
CONECT   18   41   42   43
CONECT   19   44
CONECT   20   21   45
CONECT   21   22   23
CONECT   22   46   47   48
CONECT   23   24   49
CONECT   24   50   51   52
END

HMDB0035637
     RDKit          3D
Petasitin
 52 53  0  0  0  0  0  0  0  0999 V2000
    7.0524    0.7293   -0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -0.0764   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174    0.3915   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6961    1.8101    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5488   -0.4857   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586   -1.6846   -0.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680   -0.0373    0.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269   -0.8545    0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -1.0831    2.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869   -0.3762    2.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -0.1115    1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504    0.7103    2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974    0.9352    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508    1.7143    1.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647    0.2692   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522    0.5377   -1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112    2.0091   -1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2587   -0.2154   -2.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7011    0.1323   -0.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483   -0.5475   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582   -0.8329    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575   -2.3360    0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767   -0.4156   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283    1.0955   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8974    0.2097   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9538    1.7366   -0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3347    0.8087   -2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8499   -1.1193   -1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731    2.0261    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9765    2.5058   -0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834    1.9924    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348   -1.8472    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876   -0.7440    2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.1734    2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776   -0.9717    3.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538    0.6083    3.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440    1.1864    2.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1512    2.5800   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005    2.0871   -2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964    2.4227   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748    0.1588   -3.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450   -1.3015   -2.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1678    0.0084   -3.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5866   -0.0152    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279   -1.0400   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   -2.5364    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670   -2.8496    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165   -2.8001    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131   -0.8350   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539    1.5769    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830    1.3767   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538    1.5170   -0.4194 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  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  8  1  0
 21 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-(2-Hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4,6,8a-hexahydronaphthalen-2-yl (2E)-2-methylbut-2-enoic acid	HMDB

Chemical Formula

C₂₀H₂₈O₄

Average Molecular Weight

332.4339

Monoisotopic Molecular Weight

332.198759384

IUPAC Name

7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4,6,8a-hexahydronaphthalen-2-yl (2E)-2-methylbut-2-enoate

Traditional Name

7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl (2E)-2-methylbut-2-enoate

CAS Registry Number

19887-90-2

SMILES

C\C=C(/C)C(=O)OC1CCC2=CC(=O)C(=CC2(C)C1C)C(C)(C)O

InChI Identifier

InChI=1S/C20H28O4/c1-7-12(2)18(22)24-17-9-8-14-10-16(21)15(19(4,5)23)11-20(14,6)13(17)3/h7,10-11,13,17,23H,8-9H2,1-6H3/b12-7+

InChI Key

ITHGBLBTVGSKLJ-KPKJPENVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids

Alternative Parents

Substituents

Eremophilane sesquiterpenoid
Fatty acid ester
Fatty acyl
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Cyclic ketone
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Alcohol
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035637)

Source

Endogenous

Endogenous (HMDB: HMDB0035637)

Plant

Plant (HMDB: HMDB0035637)

Animal

Animal (HMDB: HMDB0035637)

Exogenous

Food

Food (HMDB: HMDB0035637)

Vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0035637)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035637)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035637)

Lipid metabolism pathway (HMDB: HMDB0035637)

Cellular process

Cell signaling (HMDB: HMDB0035637)

Biochemical process

Lipid transport (HMDB: HMDB0035637)

Role

Biological role

Energy source (HMDB: HMDB0035637)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035637)

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	8.32 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.015 g/L	ALOGPS
logP	3.6	ALOGPS
logP	3.74	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	14.52	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	96.3 m³·mol⁻¹	ChemAxon
Polarizability	37.26 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	180.661	31661259
DarkChem	[M-H]-	175.2	31661259
DeepCCS	[M+H]+	182.096	30932474
DeepCCS	[M-H]-	179.738	30932474
DeepCCS	[M-2H]-	213.981	30932474
DeepCCS	[M+Na]+	189.209	30932474
AllCCS	[M+H]+	181.4	32859911
AllCCS	[M+H-H2O]+	178.6	32859911
AllCCS	[M+NH4]+	184.0	32859911
AllCCS	[M+Na]+	184.8	32859911
AllCCS	[M-H]-	186.5	32859911
AllCCS	[M+Na-2H]-	187.1	32859911
AllCCS	[M+HCOO]-	187.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Petasitin	C\C=C(/C)C(=O)OC1CCC2=CC(=O)C(=CC2(C)C1C)C(C)(C)O	3635.7	Standard polar	33892256
Petasitin	C\C=C(/C)C(=O)OC1CCC2=CC(=O)C(=CC2(C)C1C)C(C)(C)O	2364.7	Standard non polar	33892256
Petasitin	C\C=C(/C)C(=O)OC1CCC2=CC(=O)C(=CC2(C)C1C)C(C)(C)O	2433.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Petasitin,1TMS,isomer #1	C/C=C(\C)C(=O)OC1CCC2=CC(=O)C(C(C)(C)O[Si](C)(C)C)=CC2(C)C1C	2542.2	Semi standard non polar	33892256
Petasitin,1TBDMS,isomer #1	C/C=C(\C)C(=O)OC1CCC2=CC(=O)C(C(C)(C)O[Si](C)(C)C(C)(C)C)=CC2(C)C1C	2809.8	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 - Petasitin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0536-7944000000-2a155bcef2145a436dd4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petasitin GC-MS (1 TMS) - 70eV, Positive	splash10-053i-9064000000-507f55b081d186bd0552	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petasitin 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 - Petasitin 10V, Positive-QTOF	splash10-00lr-2049000000-5882858a1005a4df6bce	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petasitin 20V, Positive-QTOF	splash10-001i-9282000000-eabbbecfe23d836066f9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petasitin 40V, Positive-QTOF	splash10-0zgi-9220000000-0bee1985f7fe2d65685c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petasitin 10V, Negative-QTOF	splash10-001i-1029000000-cbb56a2173c042197650	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petasitin 20V, Negative-QTOF	splash10-008a-7298000000-7b1169506b9cdeb2bfe8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petasitin 40V, Negative-QTOF	splash10-0535-9670000000-ff59e995c757e71d8fb1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petasitin 10V, Positive-QTOF	splash10-014i-0090000000-2efbb229ce06583ab870	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petasitin 20V, Positive-QTOF	splash10-014i-0090000000-a4ee3cfe858c27569e47	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petasitin 40V, Positive-QTOF	splash10-0c29-6970000000-a10a44debef498846c8c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petasitin 10V, Negative-QTOF	splash10-001j-6019000000-21d17dd462966b91c6c8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petasitin 20V, Negative-QTOF	splash10-001j-9083000000-f43ebe52aafa312e9bc8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petasitin 40V, Negative-QTOF	splash10-0pb9-9000000000-57bfae6a6fc4e1faa376	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014345

KNApSAcK ID

C00016967

Chemspider ID

35013964

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12314130

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1850771

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 Petasitin (HMDB0035637)

MOL for HMDB0035637 (Petasitin)

3D MOL for HMDB0035637 (Petasitin)

3D SDF for HMDB0035637 (Petasitin)

3D-SDF for HMDB0035637 (Petasitin)

PDB for HMDB0035637 (Petasitin)

3D PDB for HMDB0035637 (Petasitin)

SMILES for HMDB0035637 (Petasitin)

INCHI for HMDB0035637 (Petasitin)

Structure for HMDB0035637 (Petasitin)

3D Structure for HMDB0035637 (Petasitin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra