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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:42 UTC

Update Date

2022-03-07 02:52:44 UTC

HMDB ID

HMDB0030899

Secondary Accession Numbers

HMDB30899

Metabolite Identification

Common Name

Eremopetasitenin A1

Description

Eremopetasitenin A1 belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Eremopetasitenin A1 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, eremopetasitenin A1 has been detected, but not quantified in, green vegetables. This could make eremopetasitenin A1 a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061305352D          

 26 29  0  0  0  0            999 V2000
    1.8500    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  6  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
 18  5  1  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 20 12  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  2  0  0  0  0
 24 15  1  0  0  0  0
 24 17  1  0  0  0  0
 25 16  1  0  0  0  0
 25 19  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

HMDB0030899
     RDKit          3D
Eremopetasitenin A1
 54 57  0  0  0  0  0  0  0  0999 V2000
    5.2999   -1.7817    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468   -1.2105   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -0.8472    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -1.0206    1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893   -0.2883   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737   -0.1013   -1.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    0.0830    0.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166    0.6181   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789   -0.1890    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3834    0.2002    1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5582    0.1378   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5511   -0.8325   -2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184   -2.2520   -1.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462   -2.3271   -1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -3.6402   -0.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247   -1.6760    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642   -1.9843    1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2426    1.4875   -1.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492    2.5114   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035    3.7024   -1.3444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    4.1740   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250    5.3022   -0.8800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    3.0988    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    3.7340    1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    2.0417    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608    2.5023    0.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8270   -0.9300    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9663   -2.5377    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9902   -2.2725   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   -1.0671   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420   -0.6464    2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868   -0.5607    2.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522   -2.1131    2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943    0.6571   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348   -0.6961    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248    0.7418    2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504    0.7399    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118    0.1736   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -0.5120   -2.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5246   -0.7414   -2.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684   -2.7907   -2.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -2.7385   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980   -1.7409   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594   -3.7580   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4527   -2.0848    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027   -1.0870    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130   -2.7734    2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396   -2.4036    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049    1.8559   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375    1.4204   -2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820    2.6866   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394    4.1997    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851    4.5410    1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783    2.9955    2.3034 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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25  8  1  0
 16  9  1  0
 25 19  1  0
 26 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END


  Mrv0541 05061305352D          

 26 29  0  0  0  0            999 V2000
    1.8500    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  6  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
 18  5  1  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 20 12  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  2  0  0  0  0
 24 15  1  0  0  0  0
 24 17  1  0  0  0  0
 25 16  1  0  0  0  0
 25 19  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030899

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C(/C)C(=O)OC1C23OC2(CC2CCC(O)C(C)C12C)OC(=O)C3C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O6/c1-6-10(2)15(22)24-17-18(5)11(3)14(21)8-7-13(18)9-19-20(17,26-19)12(4)16(23)25-19/h6,11-14,17,21H,7-9H2,1-5H3/b10-6+

> <INCHI_KEY>
FYNKIYMILKEXOG-UXBLZVDNSA-N

> <FORMULA>
C20H28O6

> <MOLECULAR_WEIGHT>
364.4327

> <EXACT_MASS>
364.188588628

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.590788371215254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-3,4,13-trimethyl-12-oxo-11,14-dioxatetracyclo[8.3.1.0¹,¹⁰.0³,⁸]tetradecan-2-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
3.367022208999999

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.613954976433423

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.93622834732114

> <JCHEM_PKA_STRONGEST_BASIC>
-2.826291973199993

> <JCHEM_POLAR_SURFACE_AREA>
85.36

> <JCHEM_REFRACTIVITY>
92.61099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-3,4,13-trimethyl-12-oxo-11,14-dioxatetracyclo[8.3.1.0¹,¹⁰.0³,⁸]tetradecan-2-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030899
     RDKit          3D
Eremopetasitenin A1
 54 57  0  0  0  0  0  0  0  0999 V2000
    5.2999   -1.7817    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468   -1.2105   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -0.8472    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -1.0206    1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893   -0.2883   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737   -0.1013   -1.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    0.0830    0.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166    0.6181   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789   -0.1890    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3834    0.2002    1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5582    0.1378   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5511   -0.8325   -2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184   -2.2520   -1.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462   -2.3271   -1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -3.6402   -0.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247   -1.6760    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642   -1.9843    1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2426    1.4875   -1.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492    2.5114   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035    3.7024   -1.3444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    4.1740   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250    5.3022   -0.8800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    3.0988    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    3.7340    1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    2.0417    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608    2.5023    0.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8270   -0.9300    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9663   -2.5377    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9902   -2.2725   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   -1.0671   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420   -0.6464    2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868   -0.5607    2.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522   -2.1131    2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943    0.6571   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348   -0.6961    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248    0.7418    2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504    0.7399    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118    0.1736   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -0.5120   -2.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5246   -0.7414   -2.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684   -2.7907   -2.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -2.7385   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980   -1.7409   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594   -3.7580   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4527   -2.0848    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027   -1.0870    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130   -2.7734    2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396   -2.4036    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049    1.8559   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375    1.4204   -2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820    2.6866   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394    4.1997    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851    4.5410    1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783    2.9955    2.3034 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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25  8  1  0
 16  9  1  0
 25 19  1  0
 26 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  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       3.453   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.786   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.179   3.481   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.787   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.453   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.453  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.120   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.120   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.250   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.453   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.120   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.788   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.786   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.790   0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.453   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.655  -0.476   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.453   0.770   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5   18                                                            
CONECT    6    1   10                                                       
CONECT    7    8   13                                                       
CONECT    8    7   14                                                       
CONECT    9   13   19                                                       
CONECT   10    2    6   15                                                  
CONECT   11    3   14   18                                                  
CONECT   12    4   16   20                                                  
CONECT   13    7    9   18                                                  
CONECT   14    8   11   21                                                  
CONECT   15   10   22   24                                                  
CONECT   16   12   23   25                                                  
CONECT   17   18   20   24                                                  
CONECT   18    5   11   13   17                                             
CONECT   19    9   20   25   26                                             
CONECT   20   12   17   19   26                                             
CONECT   21   14                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   15   17                                                       
CONECT   25   16   19                                                       
CONECT   26   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0030899
HETATM    1  C1  UNL     1       5.300  -1.782   0.692  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.147  -1.210  -0.063  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.023  -0.847   0.521  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.917  -1.021   1.991  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.889  -0.288  -0.203  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.874  -0.101  -1.435  1.00  0.00           O  
HETATM    7  O2  UNL     1       0.725   0.083   0.436  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.417   0.618  -0.122  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.679  -0.189   0.073  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.383   0.200   1.385  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.558   0.138  -1.108  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.551  -0.833  -2.224  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.318  -2.252  -1.921  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.046  -2.327  -1.059  1.00  0.00           C  
HETATM   15  O3  UNL     1      -0.684  -3.640  -0.825  1.00  0.00           O  
HETATM   16  C13 UNL     1      -1.425  -1.676   0.218  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.564  -1.984   1.390  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.243   1.488  -1.711  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.749   2.511  -0.773  1.00  0.00           C  
HETATM   20  O4  UNL     1      -1.303   3.702  -1.344  1.00  0.00           O  
HETATM   21  C17 UNL     1      -0.170   4.174  -0.730  1.00  0.00           C  
HETATM   22  O5  UNL     1       0.325   5.302  -0.880  1.00  0.00           O  
HETATM   23  C18 UNL     1       0.348   3.099   0.134  1.00  0.00           C  
HETATM   24  C19 UNL     1       0.624   3.734   1.500  1.00  0.00           C  
HETATM   25  C20 UNL     1      -0.719   2.042   0.217  1.00  0.00           C  
HETATM   26  O6  UNL     1      -1.961   2.502   0.563  1.00  0.00           O  
HETATM   27  H1  UNL     1       5.827  -0.930   1.175  1.00  0.00           H  
HETATM   28  H2  UNL     1       4.966  -2.538   1.443  1.00  0.00           H  
HETATM   29  H3  UNL     1       5.990  -2.273  -0.030  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.187  -1.067  -1.151  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.942  -0.646   2.380  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.787  -0.561   2.509  1.00  0.00           H  
HETATM   33  H7  UNL     1       2.952  -2.113   2.238  1.00  0.00           H  
HETATM   34  H8  UNL     1      -0.194   0.657  -1.236  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.735  -0.696   1.951  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.725   0.742   2.066  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.350   0.740   1.157  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.612   0.174  -0.699  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.784  -0.512  -2.988  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.525  -0.741  -2.772  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.068  -2.791  -2.851  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.164  -2.739  -1.379  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.298  -1.741  -1.587  1.00  0.00           H  
HETATM   44  H18 UNL     1       0.259  -3.758  -1.078  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.453  -2.085   0.487  1.00  0.00           H  
HETATM   46  H20 UNL     1      -0.503  -1.087   2.032  1.00  0.00           H  
HETATM   47  H21 UNL     1      -1.013  -2.773   2.064  1.00  0.00           H  
HETATM   48  H22 UNL     1       0.440  -2.404   1.127  1.00  0.00           H  
HETATM   49  H23 UNL     1      -3.205   1.856  -2.156  1.00  0.00           H  
HETATM   50  H24 UNL     1      -1.537   1.420  -2.568  1.00  0.00           H  
HETATM   51  H25 UNL     1       1.282   2.687  -0.292  1.00  0.00           H  
HETATM   52  H26 UNL     1       1.639   4.200   1.401  1.00  0.00           H  
HETATM   53  H27 UNL     1      -0.085   4.541   1.729  1.00  0.00           H  
HETATM   54  H28 UNL     1       0.578   2.996   2.303  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3   30
CONECT    3    4    5
CONECT    4   31   32   33
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   25   34
CONECT    9   10   11   16
CONECT   10   35   36   37
CONECT   11   12   18   38
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   16   43
CONECT   15   44
CONECT   16   17   45
CONECT   17   46   47   48
CONECT   18   19   49   50
CONECT   19   20   25   26
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   25   51
CONECT   24   52   53   54
CONECT   25   26
END

HMDB0030899
     RDKit          3D
Eremopetasitenin A1
 54 57  0  0  0  0  0  0  0  0999 V2000
    5.2999   -1.7817    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468   -1.2105   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -0.8472    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -1.0206    1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893   -0.2883   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737   -0.1013   -1.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    0.0830    0.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166    0.6181   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789   -0.1890    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3834    0.2002    1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5582    0.1378   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5511   -0.8325   -2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184   -2.2520   -1.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462   -2.3271   -1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -3.6402   -0.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247   -1.6760    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642   -1.9843    1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2426    1.4875   -1.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492    2.5114   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035    3.7024   -1.3444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    4.1740   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250    5.3022   -0.8800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    3.0988    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    3.7340    1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    2.0417    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608    2.5023    0.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8270   -0.9300    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9663   -2.5377    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9902   -2.2725   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   -1.0671   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420   -0.6464    2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868   -0.5607    2.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522   -2.1131    2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943    0.6571   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348   -0.6961    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248    0.7418    2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504    0.7399    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118    0.1736   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -0.5120   -2.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5246   -0.7414   -2.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684   -2.7907   -2.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -2.7385   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980   -1.7409   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594   -3.7580   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4527   -2.0848    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027   -1.0870    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130   -2.7734    2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396   -2.4036    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049    1.8559   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375    1.4204   -2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820    2.6866   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394    4.1997    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851    4.5410    1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783    2.9955    2.3034 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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25  8  1  0
 16  9  1  0
 25 19  1  0
 26 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Hydroxy-3,4,13-trimethyl-12-oxo-11,14-dioxatetracyclo[8.3.1.0¹,¹⁰.0³,⁸]tetradecan-2-yl (2E)-2-methylbut-2-enoic acid	Generator

Chemical Formula

C₂₀H₂₈O₆

Average Molecular Weight

364.4327

Monoisotopic Molecular Weight

364.188588628

IUPAC Name

5-hydroxy-3,4,13-trimethyl-12-oxo-11,14-dioxatetracyclo[8.3.1.0¹,¹⁰.0³,⁸]tetradecan-2-yl (2E)-2-methylbut-2-enoate

Traditional Name

5-hydroxy-3,4,13-trimethyl-12-oxo-11,14-dioxatetracyclo[8.3.1.0¹,¹⁰.0³,⁸]tetradecan-2-yl (2E)-2-methylbut-2-enoate

CAS Registry Number

71047-01-3

SMILES

C\C=C(/C)C(=O)OC1C23OC2(CC2CCC(O)C(C)C12C)OC(=O)C3C

InChI Identifier

InChI=1S/C20H28O6/c1-6-10(2)15(22)24-17-18(5)11(3)14(21)8-7-13(18)9-19-20(17,26-19)12(4)16(23)25-19/h6,11-14,17,21H,7-9H2,1-5H3/b10-6+

InChI Key

FYNKIYMILKEXOG-UXBLZVDNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Enol ester epoxide
Fatty acid ester
Oxepane
Meta-dioxane
Dicarboxylic acid or derivatives
Gamma butyrolactone
Fatty acyl
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Lactone
Carboxylic acid ester
Secondary alcohol
Oxacycle
Oxirane
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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	0.36 g/L	ALOGPS
logP	2.85	ALOGPS
logP	3.37	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	14.94	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.36 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	92.61 m³·mol⁻¹	ChemAxon
Polarizability	38.59 Å³	ChemAxon
Number of Rings	4	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]+	184.204	31661259
DarkChem	[M-H]-	180.231	31661259
DeepCCS	[M-2H]-	218.592	30932474
DeepCCS	[M+Na]+	193.819	30932474
AllCCS	[M+H]+	185.6	32859911
AllCCS	[M+H-H2O]+	183.0	32859911
AllCCS	[M+NH4]+	188.0	32859911
AllCCS	[M+Na]+	188.7	32859911
AllCCS	[M-H]-	190.9	32859911
AllCCS	[M+Na-2H]-	191.2	32859911
AllCCS	[M+HCOO]-	191.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Eremopetasitenin A1	C\C=C(/C)C(=O)OC1C23OC2(CC2CCC(O)C(C)C12C)OC(=O)C3C	3759.1	Standard polar	33892256
Eremopetasitenin A1	C\C=C(/C)C(=O)OC1C23OC2(CC2CCC(O)C(C)C12C)OC(=O)C3C	2553.3	Standard non polar	33892256
Eremopetasitenin A1	C\C=C(/C)C(=O)OC1C23OC2(CC2CCC(O)C(C)C12C)OC(=O)C3C	2670.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Eremopetasitenin A1,1TMS,isomer #1	C/C=C(\C)C(=O)OC1C2(C)C(CCC(O[Si](C)(C)C)C2C)CC23OC(=O)C(C)C12O3	2652.6	Semi standard non polar	33892256
Eremopetasitenin A1,1TBDMS,isomer #1	C/C=C(\C)C(=O)OC1C2(C)C(CCC(O[Si](C)(C)C(C)(C)C)C2C)CC23OC(=O)C(C)C12O3	2875.7	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 - Eremopetasitenin A1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-8797000000-eead7ceb68d171eab04d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eremopetasitenin A1 GC-MS (1 TMS) - 70eV, Positive	splash10-05aj-9747300000-b1e5bfae56c8e6c04ad8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eremopetasitenin A1 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 - Eremopetasitenin A1 10V, Positive-QTOF	splash10-014j-2039000000-2567f24b09ff33160f8e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin A1 20V, Positive-QTOF	splash10-05o1-9133000000-23fbe9410be5cda67baa	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin A1 40V, Positive-QTOF	splash10-0ue9-9210000000-b0ae853ba0da1a9d8ef6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin A1 10V, Negative-QTOF	splash10-03di-2019000000-3df6e43252cd824dd343	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin A1 20V, Negative-QTOF	splash10-01ot-6039000000-004f596d4ff74198a090	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin A1 40V, Negative-QTOF	splash10-0a4j-9030000000-1a0c6139c426b5248645	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin A1 10V, Positive-QTOF	splash10-014j-0009000000-aa8335a4529a260c5922	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin A1 20V, Positive-QTOF	splash10-014j-0294000000-cf1d77e675988f32957b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin A1 40V, Positive-QTOF	splash10-0aou-9325000000-40ac15a14b9b05739d0d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin A1 10V, Negative-QTOF	splash10-03di-2009000000-4d334d5519387a3e1a7a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin A1 20V, Negative-QTOF	splash10-03dj-5094000000-fc6d75e4546e56ea9c52	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin A1 40V, Negative-QTOF	splash10-0zfr-9050000000-d9ebcb5c5ea986c378a0	2021-09-25	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

FDB002865

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

131751093

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 Eremopetasitenin A1 (HMDB0030899)

MOL for HMDB0030899 (Eremopetasitenin A1)

3D MOL for HMDB0030899 (Eremopetasitenin A1)

3D SDF for HMDB0030899 (Eremopetasitenin A1)

3D-SDF for HMDB0030899 (Eremopetasitenin A1)

PDB for HMDB0030899 (Eremopetasitenin A1)

3D PDB for HMDB0030899 (Eremopetasitenin A1)

SMILES for HMDB0030899 (Eremopetasitenin A1)

INCHI for HMDB0030899 (Eremopetasitenin A1)

Structure for HMDB0030899 (Eremopetasitenin A1)

3D Structure for HMDB0030899 (Eremopetasitenin A1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra