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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:44 UTC

Update Date

2022-03-07 02:52:44 UTC

HMDB ID

HMDB0030901

Secondary Accession Numbers

HMDB30901

Metabolite Identification

Common Name

Eremopetasitenin B2

Description

(7'R,8'R)-4,7'-Epoxy-3'-methoxy-4',5,9,9'-lignanetetrol 9'-glucoside belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety (7'R,8'R)-4,7'-Epoxy-3'-methoxy-4',5,9,9'-lignanetetrol 9'-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (7'R,8'R)-4,7'-Epoxy-3'-methoxy-4',5,9,9'-lignanetetrol 9'-glucoside has been detected, but not quantified in, alcoholic beverages. This could make (7'r,8'r)-4,7'-epoxy-3'-methoxy-4',5,9,9'-lignanetetrol 9'-glucoside a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061305352D          

 32 35  0  0  0  0            999 V2000
    0.4210    4.5375    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    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
    6.1368   -0.4125    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   -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
    6.1368    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.8250    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
    5.4223    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
    5.4223    0.0000    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
    4.7079    1.2375    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
    6.8513    0.0000    0.0000 S   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
 11 10  2  0  0  0  0
 13  2  1  0  0  0  0
 13  7  2  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  8  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 19 13  1  0  0  0  0
 20 15  1  0  0  0  0
 22  5  1  0  0  0  0
 22 14  1  0  0  0  0
 22 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 24 15  1  0  0  0  0
 24 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 18  2  0  0  0  0
 26 19  2  0  0  0  0
 27 20  2  0  0  0  0
 28 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 29 21  1  0  0  0  0
 30 20  1  0  0  0  0
 30 23  1  0  0  0  0
 31 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32  6  1  0  0  0  0
 32 11  1  0  0  0  0
M  END

HMDB0030901
     RDKit          3D
Eremopetasitenin B2
 64 67  0  0  0  0  0  0  0  0999 V2000
   -3.3811    4.9570   -0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352    3.7204    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907    2.6167   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    2.5778   -2.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737    1.4806    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    1.5504    1.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    0.2748   -0.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -0.8710    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   -1.2227    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522   -1.4418   -1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418   -2.4877    1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102   -2.6844    1.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319   -1.7454    0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359   -0.3433    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578    0.5221    0.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110    1.3219    1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141    1.2417    2.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0750    2.2176    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033    2.3809   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7713    1.4654   -1.3970 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    2.5190   -2.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -0.0428    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    0.9881   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623   -2.6702    2.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532   -3.0028    1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459   -4.3049    1.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554   -4.3235   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816   -5.3464   -0.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810   -2.9050   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706   -2.7443   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2774   -2.0375    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051   -2.3041    1.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8516    4.6032   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282    5.3760   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652    5.6686   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044    3.7671    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952    1.7711   -2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    3.5465   -2.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    2.4285   -2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -0.5174    1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192   -1.0740   -1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -2.5233   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995   -0.9398   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145   -3.3420    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298   -2.5699    2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040   -3.7284    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370   -1.9339   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595   -1.8629    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617   -0.2284    2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5405    2.7948    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2948    3.0677   -0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950    3.4730   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991    2.0044   -2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224    2.8016   -3.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324    0.4797    1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    1.1089   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555    2.0202    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538    0.7779   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -1.8467    2.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027   -3.5747    2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503   -2.8106   -1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539   -2.9382   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959   -3.4695   -1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259   -1.6858   -1.3486 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
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 16 18  1  0
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 14 22  1  0
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 25 26  1  0
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 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  8  1  0
 22  9  1  0
 31 25  1  0
 32 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
  8 40  1  0
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 23 58  1  0
 24 59  1  0
 24 60  1  0
 29 61  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
M  END


  Mrv0541 05061305352D          

 32 35  0  0  0  0            999 V2000
    0.4210    4.5375    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    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
    6.1368   -0.4125    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   -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
    6.1368    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.8250    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
    5.4223    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
    5.4223    0.0000    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
    4.7079    1.2375    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
    6.8513    0.0000    0.0000 S   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
 11 10  2  0  0  0  0
 13  2  1  0  0  0  0
 13  7  2  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  8  1  0  0  0  0
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 17  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
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 20 15  1  0  0  0  0
 22  5  1  0  0  0  0
 22 14  1  0  0  0  0
 22 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 24 15  1  0  0  0  0
 24 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 18  2  0  0  0  0
 26 19  2  0  0  0  0
 27 20  2  0  0  0  0
 28 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 29 21  1  0  0  0  0
 30 20  1  0  0  0  0
 30 23  1  0  0  0  0
 31 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32  6  1  0  0  0  0
 32 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030901

> <DATABASE_NAME>
hmdb

> <SMILES>
CS\C=C/C(=O)OC1CCC2CC34OC3(C(C)C(=O)O4)C(OC(=O)C(\C)=C\C)C2(C)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O7S/c1-7-13(2)19(26)29-21-22(5)14(3)17(28-18(25)10-11-32-6)9-8-16(22)12-23-24(21,31-23)15(4)20(27)30-23/h7,10-11,14-17,21H,8-9,12H2,1-6H3/b11-10-,13-7+

> <INCHI_KEY>
DDMWYCBISCBTIJ-PCGFSOLGSA-N

> <FORMULA>
C24H32O7S

> <MOLECULAR_WEIGHT>
464.572

> <EXACT_MASS>
464.186874068

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.36561395427766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,13-trimethyl-5-{[(2Z)-3-(methylsulfanyl)prop-2-enoyl]oxy}-12-oxo-11,14-dioxatetracyclo[8.3.1.0¹,¹⁰.0³,⁸]tetradecan-2-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
5.031180088666665

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.611391273439548

> <JCHEM_PKA_STRONGEST_BASIC>
-4.460879317246736

> <JCHEM_POLAR_SURFACE_AREA>
91.43

> <JCHEM_REFRACTIVITY>
119.25929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,13-trimethyl-5-{[(2Z)-3-(methylsulfanyl)prop-2-enoyl]oxy}-12-oxo-11,14-dioxatetracyclo[8.3.1.0¹,¹⁰.0³,⁸]tetradecan-2-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030901
     RDKit          3D
Eremopetasitenin B2
 64 67  0  0  0  0  0  0  0  0999 V2000
   -3.3811    4.9570   -0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352    3.7204    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907    2.6167   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    2.5778   -2.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737    1.4806    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    1.5504    1.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    0.2748   -0.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -0.8710    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   -1.2227    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522   -1.4418   -1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418   -2.4877    1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102   -2.6844    1.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319   -1.7454    0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359   -0.3433    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578    0.5221    0.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110    1.3219    1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141    1.2417    2.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0750    2.2176    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033    2.3809   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7713    1.4654   -1.3970 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    2.5190   -2.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -0.0428    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    0.9881   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623   -2.6702    2.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532   -3.0028    1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459   -4.3049    1.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554   -4.3235   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816   -5.3464   -0.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810   -2.9050   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706   -2.7443   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2774   -2.0375    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051   -2.3041    1.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8516    4.6032   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282    5.3760   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652    5.6686   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044    3.7671    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952    1.7711   -2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    3.5465   -2.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    2.4285   -2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -0.5174    1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192   -1.0740   -1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -2.5233   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995   -0.9398   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145   -3.3420    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298   -2.5699    2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040   -3.7284    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370   -1.9339   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595   -1.8629    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617   -0.2284    2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5405    2.7948    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2948    3.0677   -0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950    3.4730   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991    2.0044   -2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224    2.8016   -3.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324    0.4797    1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    1.1089   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555    2.0202    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538    0.7779   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -1.8467    2.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027   -3.5747    2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503   -2.8106   -1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539   -2.9382   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959   -3.4695   -1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259   -1.6858   -1.3486 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
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 14 22  1  0
 22 23  1  0
 11 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  8  1  0
 22  9  1  0
 31 25  1  0
 32 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
  8 40  1  0
 10 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 18 50  1  0
 19 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 29 61  1  0
 30 62  1  0
 30 63  1  0
 30 64  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       0.786   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.453   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      11.455  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.786   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.455   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.789   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.453  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.120   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.122   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.120   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.250   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.453   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.120   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.122   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.786   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.790   0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.788   2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.453   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.655  -0.476   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.453   0.770   0.000  0.00  0.00           O+0
HETATM   32  S   UNK     0      12.789   0.000   0.000  0.00  0.00           S+0
CONECT    1    7                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5   22                                                            
CONECT    6   32                                                            
CONECT    7    1   13                                                       
CONECT    8    9   16                                                       
CONECT    9    8   17                                                       
CONECT   10   11   18                                                       
CONECT   11   10   32                                                       
CONECT   12   16   23                                                       
CONECT   13    2    7   19                                                  
CONECT   14    3   17   22                                                  
CONECT   15    4   20   24                                                  
CONECT   16    8   12   22                                                  
CONECT   17    9   14   28                                                  
CONECT   18   10   25   28                                                  
CONECT   19   13   26   29                                                  
CONECT   20   15   27   30                                                  
CONECT   21   22   24   29                                                  
CONECT   22    5   14   16   21                                             
CONECT   23   12   24   30   31                                             
CONECT   24   15   21   23   31                                             
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   17   18                                                       
CONECT   29   19   21                                                       
CONECT   30   20   23                                                       
CONECT   31   23   24                                                       
CONECT   32    6   11                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0030901
HETATM    1  C1  UNL     1      -3.381   4.957  -0.636  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.935   3.720   0.066  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.591   2.617  -0.570  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.640   2.578  -2.042  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.174   1.481   0.248  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.145   1.550   1.485  1.00  0.00           O  
HETATM    7  O2  UNL     1      -1.788   0.275  -0.227  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.369  -0.871   0.442  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.092  -1.223   0.255  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.452  -1.442  -1.189  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.342  -2.488   1.017  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.710  -2.684   1.539  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.732  -1.745   0.983  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.236  -0.343   1.245  1.00  0.00           C  
HETATM   15  O3  UNL     1       3.258   0.522   0.731  1.00  0.00           O  
HETATM   16  C13 UNL     1       4.011   1.322   1.557  1.00  0.00           C  
HETATM   17  O4  UNL     1       3.714   1.242   2.801  1.00  0.00           O  
HETATM   18  C14 UNL     1       5.075   2.218   1.159  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.503   2.381  -0.072  1.00  0.00           C  
HETATM   20  S1  UNL     1       4.771   1.465  -1.397  1.00  0.00           S  
HETATM   21  C16 UNL     1       3.796   2.519  -2.499  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.880  -0.043   0.754  1.00  0.00           C  
HETATM   23  C18 UNL     1       0.950   0.988  -0.347  1.00  0.00           C  
HETATM   24  C19 UNL     1      -0.662  -2.670   2.164  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.953  -3.003   1.525  1.00  0.00           C  
HETATM   26  O5  UNL     1      -2.046  -4.305   1.006  1.00  0.00           O  
HETATM   27  C21 UNL     1      -2.455  -4.324  -0.286  1.00  0.00           C  
HETATM   28  O6  UNL     1      -2.682  -5.346  -0.971  1.00  0.00           O  
HETATM   29  C22 UNL     1      -2.581  -2.905  -0.723  1.00  0.00           C  
HETATM   30  C23 UNL     1      -4.071  -2.744  -1.069  1.00  0.00           C  
HETATM   31  C24 UNL     1      -2.277  -2.037   0.409  1.00  0.00           C  
HETATM   32  O7  UNL     1      -3.105  -2.304   1.565  1.00  0.00           O  
HETATM   33  H1  UNL     1      -3.852   4.603  -1.593  1.00  0.00           H  
HETATM   34  H2  UNL     1      -4.228   5.376  -0.042  1.00  0.00           H  
HETATM   35  H3  UNL     1      -2.565   5.669  -0.795  1.00  0.00           H  
HETATM   36  H4  UNL     1      -2.904   3.767   1.164  1.00  0.00           H  
HETATM   37  H5  UNL     1      -1.995   1.771  -2.448  1.00  0.00           H  
HETATM   38  H6  UNL     1      -2.311   3.547  -2.479  1.00  0.00           H  
HETATM   39  H7  UNL     1      -3.700   2.429  -2.338  1.00  0.00           H  
HETATM   40  H8  UNL     1      -1.389  -0.517   1.502  1.00  0.00           H  
HETATM   41  H9  UNL     1      -0.319  -1.074  -1.890  1.00  0.00           H  
HETATM   42  H10 UNL     1       0.589  -2.523  -1.397  1.00  0.00           H  
HETATM   43  H11 UNL     1       1.400  -0.940  -1.486  1.00  0.00           H  
HETATM   44  H12 UNL     1       0.115  -3.342   0.323  1.00  0.00           H  
HETATM   45  H13 UNL     1       1.730  -2.570   2.654  1.00  0.00           H  
HETATM   46  H14 UNL     1       2.104  -3.728   1.366  1.00  0.00           H  
HETATM   47  H15 UNL     1       3.037  -1.934  -0.042  1.00  0.00           H  
HETATM   48  H16 UNL     1       3.659  -1.863   1.616  1.00  0.00           H  
HETATM   49  H17 UNL     1       2.262  -0.228   2.373  1.00  0.00           H  
HETATM   50  H18 UNL     1       5.541   2.795   1.988  1.00  0.00           H  
HETATM   51  H19 UNL     1       6.295   3.068  -0.271  1.00  0.00           H  
HETATM   52  H20 UNL     1       3.495   3.473  -2.018  1.00  0.00           H  
HETATM   53  H21 UNL     1       2.899   2.004  -2.841  1.00  0.00           H  
HETATM   54  H22 UNL     1       4.422   2.802  -3.375  1.00  0.00           H  
HETATM   55  H23 UNL     1       0.332   0.480   1.598  1.00  0.00           H  
HETATM   56  H24 UNL     1       1.991   1.109  -0.687  1.00  0.00           H  
HETATM   57  H25 UNL     1       0.656   2.020   0.008  1.00  0.00           H  
HETATM   58  H26 UNL     1       0.254   0.778  -1.190  1.00  0.00           H  
HETATM   59  H27 UNL     1      -0.655  -1.847   2.864  1.00  0.00           H  
HETATM   60  H28 UNL     1      -0.303  -3.575   2.711  1.00  0.00           H  
HETATM   61  H29 UNL     1      -1.950  -2.811  -1.608  1.00  0.00           H  
HETATM   62  H30 UNL     1      -4.654  -2.938  -0.146  1.00  0.00           H  
HETATM   63  H31 UNL     1      -4.396  -3.469  -1.818  1.00  0.00           H  
HETATM   64  H32 UNL     1      -4.226  -1.686  -1.349  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3   36
CONECT    3    4    5
CONECT    4   37   38   39
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   31   40
CONECT    9   10   11   22
CONECT   10   41   42   43
CONECT   11   12   24   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   22   49
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   19   50
CONECT   19   20   51
CONECT   20   21
CONECT   21   52   53   54
CONECT   22   23   55
CONECT   23   56   57   58
CONECT   24   25   59   60
CONECT   25   26   31   32
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   31   61
CONECT   30   62   63   64
CONECT   31   32
END

HMDB0030901
     RDKit          3D
Eremopetasitenin B2
 64 67  0  0  0  0  0  0  0  0999 V2000
   -3.3811    4.9570   -0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352    3.7204    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907    2.6167   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    2.5778   -2.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737    1.4806    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    1.5504    1.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    0.2748   -0.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -0.8710    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   -1.2227    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522   -1.4418   -1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418   -2.4877    1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102   -2.6844    1.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319   -1.7454    0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359   -0.3433    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578    0.5221    0.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110    1.3219    1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141    1.2417    2.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0750    2.2176    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033    2.3809   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7713    1.4654   -1.3970 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    2.5190   -2.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -0.0428    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    0.9881   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623   -2.6702    2.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532   -3.0028    1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459   -4.3049    1.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554   -4.3235   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816   -5.3464   -0.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810   -2.9050   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706   -2.7443   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2774   -2.0375    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051   -2.3041    1.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8516    4.6032   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282    5.3760   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652    5.6686   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044    3.7671    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952    1.7711   -2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    3.5465   -2.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    2.4285   -2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -0.5174    1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192   -1.0740   -1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -2.5233   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995   -0.9398   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145   -3.3420    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298   -2.5699    2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040   -3.7284    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370   -1.9339   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595   -1.8629    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617   -0.2284    2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5405    2.7948    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2948    3.0677   -0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950    3.4730   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991    2.0044   -2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224    2.8016   -3.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324    0.4797    1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    1.1089   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555    2.0202    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538    0.7779   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -1.8467    2.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027   -3.5747    2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503   -2.8106   -1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539   -2.9382   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959   -3.4695   -1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259   -1.6858   -1.3486 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
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 14 22  1  0
 22 23  1  0
 11 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  8  1  0
 22  9  1  0
 31 25  1  0
 32 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
  8 40  1  0
 10 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 18 50  1  0
 19 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 29 61  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4,13-Trimethyl-5-{[(2Z)-3-(methylsulfanyl)prop-2-enoyl]oxy}-12-oxo-11,14-dioxatetracyclo[8.3.1.0¹,¹⁰.0³,⁸]tetradecan-2-yl (2E)-2-methylbut-2-enoic acid	Generator
3,4,13-Trimethyl-5-{[(2Z)-3-(methylsulphanyl)prop-2-enoyl]oxy}-12-oxo-11,14-dioxatetracyclo[8.3.1.0¹,¹⁰.0³,⁸]tetradecan-2-yl (2E)-2-methylbut-2-enoate	Generator
3,4,13-Trimethyl-5-{[(2Z)-3-(methylsulphanyl)prop-2-enoyl]oxy}-12-oxo-11,14-dioxatetracyclo[8.3.1.0¹,¹⁰.0³,⁸]tetradecan-2-yl (2E)-2-methylbut-2-enoic acid	Generator

Chemical Formula

C₂₄H₃₂O₇S

Average Molecular Weight

464.572

Monoisotopic Molecular Weight

464.186874068

IUPAC Name

3,4,13-trimethyl-5-{[(2Z)-3-(methylsulfanyl)prop-2-enoyl]oxy}-12-oxo-11,14-dioxatetracyclo[8.3.1.0¹,¹⁰.0³,⁸]tetradecan-2-yl (2E)-2-methylbut-2-enoate

Traditional Name

3,4,13-trimethyl-5-{[(2Z)-3-(methylsulfanyl)prop-2-enoyl]oxy}-12-oxo-11,14-dioxatetracyclo[8.3.1.0¹,¹⁰.0³,⁸]tetradecan-2-yl (2E)-2-methylbut-2-enoate

CAS Registry Number

189100-15-0

SMILES

CS\C=C/C(=O)OC1CCC2CC34OC3(C(C)C(=O)O4)C(OC(=O)C(\C)=C\C)C2(C)C1C

InChI Identifier

InChI=1S/C24H32O7S/c1-7-13(2)19(26)29-21-22(5)14(3)17(28-18(25)10-11-32-6)9-8-16(22)12-23-24(21,31-23)15(4)20(27)30-23/h7,10-11,14-17,21H,8-9,12H2,1-6H3/b11-10-,13-7+

InChI Key

DDMWYCBISCBTIJ-PCGFSOLGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Lignan glycoside
Neolignan skeleton
Norlignan skeleton
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Coumaran
Benzofuran
Methoxybenzene
Phenoxy compound
Phenol ether
Anisole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Secondary alcohol
Organoheterocyclic compound
Ether
Oxacycle
Acetal
Polyol
Primary alcohol
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030901)

Cellular substructure

Extracellular (HMDB: HMDB0030901)
Membrane (HMDB: HMDB0030901)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030901)

Source

Endogenous

Endogenous (HMDB: HMDB0030901)

Plant

Plant (HMDB: HMDB0030901)

Exogenous

Food

Food (HMDB: HMDB0030901)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0030901)

Role

Biological role

Energy source (HMDB: HMDB0030901)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030901)

Emulsifier (HMDB: HMDB0030901)

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	0.0029 g/L	ALOGPS
logP	4.26	ALOGPS
logP	5.03	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	17.61	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	91.43 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	119.26 m³·mol⁻¹	ChemAxon
Polarizability	48.37 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	208.557	31661259
DarkChem	[M-H]-	198.564	31661259
DeepCCS	[M-2H]-	236.269	30932474
DeepCCS	[M+Na]+	211.694	30932474
AllCCS	[M+H]+	209.1	32859911
AllCCS	[M+H-H2O]+	207.3	32859911
AllCCS	[M+NH4]+	210.8	32859911
AllCCS	[M+Na]+	211.2	32859911
AllCCS	[M-H]-	204.4	32859911
AllCCS	[M+Na-2H]-	205.6	32859911
AllCCS	[M+HCOO]-	207.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Eremopetasitenin B2	CS\C=C/C(=O)OC1CCC2CC34OC3(C(C)C(=O)O4)C(OC(=O)C(\C)=C\C)C2(C)C1C	4710.2	Standard polar	33892256
Eremopetasitenin B2	CS\C=C/C(=O)OC1CCC2CC34OC3(C(C)C(=O)O4)C(OC(=O)C(\C)=C\C)C2(C)C1C	3221.1	Standard non polar	33892256
Eremopetasitenin B2	CS\C=C/C(=O)OC1CCC2CC34OC3(C(C)C(=O)O4)C(OC(=O)C(\C)=C\C)C2(C)C1C	3280.6	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 B2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-7059200000-98f909865942c692fd4d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eremopetasitenin B2 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eremopetasitenin B2 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 B2 10V, Positive-QTOF	splash10-014i-4316900000-de3a3fff92a79e161f16	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin B2 20V, Positive-QTOF	splash10-100s-9313200000-33977fcb5c039497ad5b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin B2 40V, Positive-QTOF	splash10-0f89-9120000000-9aab5d0c647592b0de83	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin B2 10V, Negative-QTOF	splash10-01ot-9004700000-8ae2a13dd08f64e17477	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin B2 20V, Negative-QTOF	splash10-0002-9002100000-16280365ff5da5ce7131	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin B2 40V, Negative-QTOF	splash10-0002-9002000000-f58784f134b3c5300ed7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin B2 10V, Negative-QTOF	splash10-01ot-9000800000-cfc6e613d7ad9d86bcfd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin B2 20V, Negative-QTOF	splash10-0002-9021100000-d779ffd6d1812399b52e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin B2 40V, Negative-QTOF	splash10-0a4i-9000200000-a5f7e4bfef2c77b52600	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin B2 10V, Positive-QTOF	splash10-014i-0004900000-c7f726363e2f4b5a0b90	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin B2 20V, Positive-QTOF	splash10-0002-0093200000-31bb754c57892f6e1195	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin B2 40V, Positive-QTOF	splash10-0002-9027200000-80fd362ef7a56b9df350	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018118

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

131752438

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 B2 (HMDB0030901)

MOL for HMDB0030901 (Eremopetasitenin B2)

3D MOL for HMDB0030901 (Eremopetasitenin B2)

3D SDF for HMDB0030901 (Eremopetasitenin B2)

3D-SDF for HMDB0030901 (Eremopetasitenin B2)

PDB for HMDB0030901 (Eremopetasitenin B2)

3D PDB for HMDB0030901 (Eremopetasitenin B2)

SMILES for HMDB0030901 (Eremopetasitenin B2)

INCHI for HMDB0030901 (Eremopetasitenin B2)

Structure for HMDB0030901 (Eremopetasitenin B2)

3D Structure for HMDB0030901 (Eremopetasitenin B2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra