Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:50 UTC

Update Date

2022-03-07 02:52:37 UTC

HMDB ID

HMDB0030594

Secondary Accession Numbers

HMDB30594

Metabolite Identification

Common Name

Edulisin I

Description

Edulisin I belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. Based on a literature review very few articles have been published on Edulisin I.

Structure

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


  Mrv0541 05061305222D          

 36 39  0  0  0  0            999 V2000
    0.7220   -3.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -1.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3877   -4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1405   -2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -2.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0890   -4.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8418   -3.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7380   -2.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186   -2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4135   -3.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8160   -4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368   -1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074   -1.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5172   -4.6487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098   -2.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -0.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -1.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0626   -0.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  8  2  0  0  0  0
 13  7  2  0  0  0  0
 14  9  2  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16 15  2  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 14  1  0  0  0  0
 22 13  1  0  0  0  0
 23 15  1  0  0  0  0
 24 20  2  0  0  0  0
 25 18  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28  3  1  0  0  0  0
 28  4  1  0  0  0  0
 28 27  1  0  0  0  0
 29 19  1  0  0  0  0
 30 21  2  0  0  0  0
 31 22  2  0  0  0  0
 32 23  2  0  0  0  0
 33 20  1  0  0  0  0
 33 27  1  0  0  0  0
 34 21  1  0  0  0  0
 34 25  1  0  0  0  0
 35 23  1  0  0  0  0
 35 26  1  0  0  0  0
 36 22  1  0  0  0  0
 36 28  1  0  0  0  0
M  END

HMDB0030594
     RDKit          3D
Edulisin I
 62 65  0  0  0  0  0  0  0  0999 V2000
   -5.8535    2.5800   -1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6200    3.0523    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4847    4.1133    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6529    2.5366    0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680    1.4791    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8999    1.0220   -0.8825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468    0.9426    1.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996   -0.0730    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359   -1.3357    1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140   -1.5190    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679   -2.6379    2.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483   -3.5827    2.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8775   -3.4115    2.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8682   -4.3598    2.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952   -4.1540    1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0508   -3.0343    0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0991   -2.8660   -0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1020   -2.1451    0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243   -2.3137    1.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738   -0.4528    1.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441    0.2738    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924   -0.0828   -0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751    0.7522   -1.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339   -1.5289   -0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    0.2187   -0.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071    0.0242   -1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194   -0.4463   -2.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779    0.3463   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094    0.1738   -1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5647    0.4965   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9368    1.0122    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2762    1.2914    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2752    1.0605   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6189    1.3362   -0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9145    0.5420   -1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5944    0.2671   -1.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9819    2.8205   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1433    1.5016   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7225    3.1162   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4975    4.0943    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0401    5.1175    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5303    3.9480    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730    2.8770    1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152   -0.2955   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -2.7585    3.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481   -4.4672    3.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179   -5.2451    2.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8155   -4.8637    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770    1.3477    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503    0.1511   -2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028    1.0992   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    1.6585   -1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940   -2.2066   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802   -1.5954   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439   -1.7734   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280    0.7460    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948   -0.2342   -2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1698    1.2019    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5450    1.6963    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9735    2.2645   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146    0.3626   -2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -0.1403   -2.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 21  8  1  0
 36 30  1  0
 19  9  1  0
 19 13  2  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  8 44  1  0
 11 45  1  0
 12 46  1  0
 14 47  1  0
 15 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 28 56  1  0
 29 57  1  0
 31 58  1  0
 32 59  1  0
 34 60  1  0
 35 61  1  0
 36 62  1  0
M  END


  Mrv0541 05061305222D          

 36 39  0  0  0  0            999 V2000
    0.7220   -3.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -1.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3877   -4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1405   -2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -2.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0890   -4.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8418   -3.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7380   -2.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186   -2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4135   -3.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8160   -4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368   -1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074   -1.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5172   -4.6487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098   -2.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -0.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -1.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0626   -0.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  8  2  0  0  0  0
 13  7  2  0  0  0  0
 14  9  2  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16 15  2  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 14  1  0  0  0  0
 22 13  1  0  0  0  0
 23 15  1  0  0  0  0
 24 20  2  0  0  0  0
 25 18  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28  3  1  0  0  0  0
 28  4  1  0  0  0  0
 28 27  1  0  0  0  0
 29 19  1  0  0  0  0
 30 21  2  0  0  0  0
 31 22  2  0  0  0  0
 32 23  2  0  0  0  0
 33 20  1  0  0  0  0
 33 27  1  0  0  0  0
 34 21  1  0  0  0  0
 34 25  1  0  0  0  0
 35 23  1  0  0  0  0
 35 26  1  0  0  0  0
 36 22  1  0  0  0  0
 36 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030594

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CC(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H26O8/c1-16(2)15-23(32)35-26-24-20(12-8-18-9-14-21(30)34-25(18)24)33-27(26)28(3,4)36-22(31)13-7-17-5-10-19(29)11-6-17/h5-15,26-27,29H,1-4H3/b13-7+

> <INCHI_KEY>
JZZJEBOMWXWTEY-NTUHNPAUSA-N

> <FORMULA>
C28H26O8

> <MOLECULAR_WEIGHT>
490.5012

> <EXACT_MASS>
490.162767808

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
49.962268304371044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-(2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propan-2-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl 3-methylbut-2-enoate

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
5.604470873333334

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.398560615323936

> <JCHEM_PKA_STRONGEST_BASIC>
-4.900527692839886

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
132.85169999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propan-2-yl)-2-oxo-8H,9H-furo[2,3-h]chromen-9-yl 3-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030594
     RDKit          3D
Edulisin I
 62 65  0  0  0  0  0  0  0  0999 V2000
   -5.8535    2.5800   -1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6200    3.0523    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4847    4.1133    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6529    2.5366    0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680    1.4791    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8999    1.0220   -0.8825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468    0.9426    1.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996   -0.0730    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359   -1.3357    1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140   -1.5190    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679   -2.6379    2.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483   -3.5827    2.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8775   -3.4115    2.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8682   -4.3598    2.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952   -4.1540    1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0508   -3.0343    0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0991   -2.8660   -0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1020   -2.1451    0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243   -2.3137    1.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738   -0.4528    1.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441    0.2738    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924   -0.0828   -0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751    0.7522   -1.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339   -1.5289   -0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    0.2187   -0.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071    0.0242   -1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194   -0.4463   -2.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779    0.3463   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094    0.1738   -1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5647    0.4965   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9368    1.0122    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2762    1.2914    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2752    1.0605   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6189    1.3362   -0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9145    0.5420   -1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5944    0.2671   -1.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9819    2.8205   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1433    1.5016   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7225    3.1162   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4975    4.0943    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0401    5.1175    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5303    3.9480    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730    2.8770    1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152   -0.2955   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -2.7585    3.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481   -4.4672    3.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179   -5.2451    2.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8155   -4.8637    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770    1.3477    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503    0.1511   -2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028    1.0992   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    1.6585   -1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940   -2.2066   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802   -1.5954   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439   -1.7734   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280    0.7460    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948   -0.2342   -2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1698    1.2019    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5450    1.6963    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9735    2.2645   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146    0.3626   -2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -0.1403   -2.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 21  8  1  0
 36 30  1  0
 19  9  1  0
 19 13  2  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  8 44  1  0
 11 45  1  0
 12 46  1  0
 14 47  1  0
 15 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 28 56  1  0
 29 57  1  0
 31 58  1  0
 32 59  1  0
 34 60  1  0
 35 61  1  0
 36 62  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       1.348  -5.849   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.603  -3.288   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.330  -2.040   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.952   0.578   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.924  -7.783   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.329  -5.516   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.663  -5.432   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.956   3.388   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.606   2.127   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.233  -8.594   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.638  -6.327   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.495   3.340   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.711  -3.893   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.206   0.818   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.193  -3.923   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.715  -4.353   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.972  -6.244   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.145   2.079   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.590  -7.866   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.223   1.983   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.522  -0.539   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.402  -3.082   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.560  -2.428   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.412   0.674   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.873   0.722   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.406  -0.502   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.832   0.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.141  -0.731   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      15.899  -8.678   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.289  -1.848   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.045  -3.810   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.449  -1.362   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.719   1.616   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.062  -0.587   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.039  -1.998   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.450  -1.543   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   28                                                            
CONECT    4   28                                                            
CONECT    5   10   17                                                       
CONECT    6   11   17                                                       
CONECT    7   13   17                                                       
CONECT    8   12   18                                                       
CONECT    9   14   18                                                       
CONECT   10    5   19                                                       
CONECT   11    6   19                                                       
CONECT   12    8   20                                                       
CONECT   13    7   22                                                       
CONECT   14    9   21                                                       
CONECT   15   16   23                                                       
CONECT   16    1    2   15                                                  
CONECT   17    5    6    7                                                  
CONECT   18    8    9   25                                                  
CONECT   19   10   11   29                                                  
CONECT   20   12   24   33                                                  
CONECT   21   14   30   34                                                  
CONECT   22   13   31   36                                                  
CONECT   23   15   32   35                                                  
CONECT   24   20   25   26                                                  
CONECT   25   18   24   34                                                  
CONECT   26   24   27   35                                                  
CONECT   27   26   28   33                                                  
CONECT   28    3    4   27   36                                             
CONECT   29   19                                                            
CONECT   30   21                                                            
CONECT   31   22                                                            
CONECT   32   23                                                            
CONECT   33   20   27                                                       
CONECT   34   21   25                                                       
CONECT   35   23   26                                                       
CONECT   36   22   28                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0030594
HETATM    1  C1  UNL     1      -5.853   2.580  -1.286  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.620   3.052   0.087  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.485   4.113   0.656  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.653   2.537   0.802  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.768   1.479   0.277  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.900   1.022  -0.883  1.00  0.00           O  
HETATM    7  O2  UNL     1      -2.747   0.943   1.049  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.900  -0.073   0.540  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.036  -1.336   1.305  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.914  -1.519   2.072  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.768  -2.638   2.903  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.748  -3.583   2.971  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.877  -3.411   2.208  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.868  -4.360   2.273  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.995  -4.154   1.488  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.051  -3.034   0.708  1.00  0.00           C  
HETATM   17  O3  UNL     1      -6.099  -2.866  -0.006  1.00  0.00           O  
HETATM   18  O4  UNL     1      -4.102  -2.145   0.659  1.00  0.00           O  
HETATM   19  C15 UNL     1      -3.024  -2.314   1.391  1.00  0.00           C  
HETATM   20  O5  UNL     1      -0.074  -0.453   1.842  1.00  0.00           O  
HETATM   21  C16 UNL     1      -0.444   0.274   0.691  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.392  -0.083  -0.508  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.075   0.752  -1.680  1.00  0.00           C  
HETATM   24  C19 UNL     1       0.234  -1.529  -0.906  1.00  0.00           C  
HETATM   25  O6  UNL     1       1.737   0.219  -0.158  1.00  0.00           O  
HETATM   26  C20 UNL     1       2.807   0.024  -1.008  1.00  0.00           C  
HETATM   27  O7  UNL     1       2.519  -0.446  -2.138  1.00  0.00           O  
HETATM   28  C21 UNL     1       4.178   0.346  -0.613  1.00  0.00           C  
HETATM   29  C22 UNL     1       5.209   0.174  -1.393  1.00  0.00           C  
HETATM   30  C23 UNL     1       6.565   0.496  -0.991  1.00  0.00           C  
HETATM   31  C24 UNL     1       6.937   1.012   0.223  1.00  0.00           C  
HETATM   32  C25 UNL     1       8.276   1.291   0.519  1.00  0.00           C  
HETATM   33  C26 UNL     1       9.275   1.060  -0.396  1.00  0.00           C  
HETATM   34  O8  UNL     1      10.619   1.336  -0.111  1.00  0.00           O  
HETATM   35  C27 UNL     1       8.915   0.542  -1.622  1.00  0.00           C  
HETATM   36  C28 UNL     1       7.594   0.267  -1.912  1.00  0.00           C  
HETATM   37  H1  UNL     1      -4.982   2.821  -1.909  1.00  0.00           H  
HETATM   38  H2  UNL     1      -6.143   1.502  -1.325  1.00  0.00           H  
HETATM   39  H3  UNL     1      -6.722   3.116  -1.765  1.00  0.00           H  
HETATM   40  H4  UNL     1      -7.498   4.094   0.207  1.00  0.00           H  
HETATM   41  H5  UNL     1      -6.040   5.117   0.517  1.00  0.00           H  
HETATM   42  H6  UNL     1      -6.530   3.948   1.765  1.00  0.00           H  
HETATM   43  H7  UNL     1      -4.473   2.877   1.813  1.00  0.00           H  
HETATM   44  H8  UNL     1      -2.215  -0.296  -0.484  1.00  0.00           H  
HETATM   45  H9  UNL     1       0.140  -2.758   3.505  1.00  0.00           H  
HETATM   46  H10 UNL     1      -1.648  -4.467   3.619  1.00  0.00           H  
HETATM   47  H11 UNL     1      -3.818  -5.245   2.893  1.00  0.00           H  
HETATM   48  H12 UNL     1      -5.816  -4.864   1.491  1.00  0.00           H  
HETATM   49  H13 UNL     1      -0.377   1.348   0.942  1.00  0.00           H  
HETATM   50  H14 UNL     1      -0.150   0.151  -2.614  1.00  0.00           H  
HETATM   51  H15 UNL     1      -1.103   1.099  -1.459  1.00  0.00           H  
HETATM   52  H16 UNL     1       0.549   1.658  -1.822  1.00  0.00           H  
HETATM   53  H17 UNL     1       0.894  -2.207  -0.362  1.00  0.00           H  
HETATM   54  H18 UNL     1       0.480  -1.595  -1.991  1.00  0.00           H  
HETATM   55  H19 UNL     1      -0.844  -1.773  -0.824  1.00  0.00           H  
HETATM   56  H20 UNL     1       4.328   0.746   0.376  1.00  0.00           H  
HETATM   57  H21 UNL     1       4.995  -0.234  -2.382  1.00  0.00           H  
HETATM   58  H22 UNL     1       6.170   1.202   0.958  1.00  0.00           H  
HETATM   59  H23 UNL     1       8.545   1.696   1.480  1.00  0.00           H  
HETATM   60  H24 UNL     1      10.974   2.264  -0.337  1.00  0.00           H  
HETATM   61  H25 UNL     1       9.715   0.363  -2.340  1.00  0.00           H  
HETATM   62  H26 UNL     1       7.314  -0.140  -2.876  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    4    4
CONECT    3   40   41   42
CONECT    4    5   43
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   21   44
CONECT    9   10   10   19
CONECT   10   11   20
CONECT   11   12   12   45
CONECT   12   13   46
CONECT   13   14   19   19
CONECT   14   15   15   47
CONECT   15   16   48
CONECT   16   17   17   18
CONECT   18   19
CONECT   20   21
CONECT   21   22   49
CONECT   22   23   24   25
CONECT   23   50   51   52
CONECT   24   53   54   55
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   29   56
CONECT   29   30   57
CONECT   30   31   31   36
CONECT   31   32   58
CONECT   32   33   33   59
CONECT   33   34   35
CONECT   34   60
CONECT   35   36   36   61
CONECT   36   62
END

HMDB0030594
     RDKit          3D
Edulisin I
 62 65  0  0  0  0  0  0  0  0999 V2000
   -5.8535    2.5800   -1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6200    3.0523    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4847    4.1133    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6529    2.5366    0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680    1.4791    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8999    1.0220   -0.8825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468    0.9426    1.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996   -0.0730    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359   -1.3357    1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140   -1.5190    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679   -2.6379    2.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483   -3.5827    2.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8775   -3.4115    2.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8682   -4.3598    2.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952   -4.1540    1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0508   -3.0343    0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0991   -2.8660   -0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1020   -2.1451    0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243   -2.3137    1.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738   -0.4528    1.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441    0.2738    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924   -0.0828   -0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751    0.7522   -1.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339   -1.5289   -0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    0.2187   -0.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071    0.0242   -1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194   -0.4463   -2.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779    0.3463   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094    0.1738   -1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5647    0.4965   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9368    1.0122    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2762    1.2914    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2752    1.0605   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6189    1.3362   -0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9145    0.5420   -1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5944    0.2671   -1.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9819    2.8205   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1433    1.5016   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7225    3.1162   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4975    4.0943    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0401    5.1175    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5303    3.9480    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730    2.8770    1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152   -0.2955   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -2.7585    3.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481   -4.4672    3.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179   -5.2451    2.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8155   -4.8637    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770    1.3477    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503    0.1511   -2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028    1.0992   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    1.6585   -1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940   -2.2066   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802   -1.5954   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439   -1.7734   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280    0.7460    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948   -0.2342   -2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1698    1.2019    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5450    1.6963    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9735    2.2645   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146    0.3626   -2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -0.1403   -2.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 21  8  1  0
 36 30  1  0
 19  9  1  0
 19 13  2  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  8 44  1  0
 11 45  1  0
 12 46  1  0
 14 47  1  0
 15 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 28 56  1  0
 29 57  1  0
 31 58  1  0
 32 59  1  0
 34 60  1  0
 35 61  1  0
 36 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8-(2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propan-2-yl)-2-oxo-2H,8H,9H-furo[2,3-H]chromen-9-yl 3-methylbut-2-enoic acid	HMDB

Chemical Formula

C₂₈H₂₆O₈

Average Molecular Weight

490.5012

Monoisotopic Molecular Weight

490.162767808

IUPAC Name

8-(2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propan-2-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl 3-methylbut-2-enoate

Traditional Name

8-(2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propan-2-yl)-2-oxo-8H,9H-furo[2,3-h]chromen-9-yl 3-methylbut-2-enoate

CAS Registry Number

96608-82-1

SMILES

CC(C)=CC(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(=O)\C=C\C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C28H26O8/c1-16(2)15-23(32)35-26-24-20(12-8-18-9-14-21(30)34-25(18)24)33-27(26)28(3,4)36-22(31)13-7-17-5-10-19(29)11-6-17/h5-15,26-27,29H,1-4H3/b13-7+

InChI Key

JZZJEBOMWXWTEY-NTUHNPAUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Angular furanocoumarins

Alternative Parents

Substituents

Angular furanocoumarin
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Benzopyran
1-benzopyran
Coumaran
Styrene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Pyranone
Pyran
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Heteroaromatic compound
Lactone
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030594)

Cellular substructure

Membrane (HMDB: HMDB0030594)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030594)

Source

Endogenous

Endogenous (HMDB: HMDB0030594)

Plant

Plant (HMDB: HMDB0030594)

Exogenous

Food

Food (HMDB: HMDB0030594)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	103 - 104 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.13 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	0.0021 g/L	ALOGPS
logP	4.67	ALOGPS
logP	5.6	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	132.85 m³·mol⁻¹	ChemAxon
Polarizability	49.96 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	210.42	30932474
DeepCCS	[M-H]-	208.024	30932474
DeepCCS	[M-2H]-	240.909	30932474
DeepCCS	[M+Na]+	216.332	30932474
AllCCS	[M+H]+	218.8	32859911
AllCCS	[M+H-H2O]+	216.8	32859911
AllCCS	[M+NH4]+	220.7	32859911
AllCCS	[M+Na]+	221.3	32859911
AllCCS	[M-H]-	212.7	32859911
AllCCS	[M+Na-2H]-	213.0	32859911
AllCCS	[M+HCOO]-	213.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Edulisin I	CC(C)=CC(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(=O)\C=C\C1=CC=C(O)C=C1	5820.0	Standard polar	33892256
Edulisin I	CC(C)=CC(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(=O)\C=C\C1=CC=C(O)C=C1	3701.3	Standard non polar	33892256
Edulisin I	CC(C)=CC(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(=O)\C=C\C1=CC=C(O)C=C1	4158.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Edulisin I,1TMS,isomer #1	CC(C)=CC(=O)OC1C2=C(C=CC3=C2OC(=O)C=C3)OC1C(C)(C)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1	4098.3	Semi standard non polar	33892256
Edulisin I,1TBDMS,isomer #1	CC(C)=CC(=O)OC1C2=C(C=CC3=C2OC(=O)C=C3)OC1C(C)(C)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4326.6	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 - Edulisin I GC-MS (Non-derivatized) - 70eV, Positive	splash10-0532-7952200000-a3f2107504cad3cac203	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Edulisin I GC-MS (1 TMS) - 70eV, Positive	splash10-017i-7191030000-0158cacba609898e5cc2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Edulisin I 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 - Edulisin I 10V, Positive-QTOF	splash10-0035-5749800000-1729ad4b805aa4bbdd33	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edulisin I 20V, Positive-QTOF	splash10-0007-9432100000-4a16a824e2e3444e4328	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edulisin I 40V, Positive-QTOF	splash10-052b-9850000000-6661717e33e091c7996b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edulisin I 10V, Negative-QTOF	splash10-06sa-4643900000-3cee3513884730a3286f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edulisin I 20V, Negative-QTOF	splash10-08fv-3935200000-ba0433bdaab8bd261be6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edulisin I 40V, Negative-QTOF	splash10-01ot-4921000000-7b8cfff2c79a80af0888	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edulisin I 10V, Positive-QTOF	splash10-0007-0539500000-97b600414b228e82d46c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edulisin I 20V, Positive-QTOF	splash10-004l-0596400000-3b37dce4dab12a530bb7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edulisin I 40V, Positive-QTOF	splash10-014i-2941100000-4d1c8a984097fabf3254	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edulisin I 10V, Negative-QTOF	splash10-03xr-0900000000-780997b7705ef91ea2dc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edulisin I 20V, Negative-QTOF	splash10-014i-4911200000-0fc44503a5ed9e2c1f4e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edulisin I 40V, Negative-QTOF	splash10-014i-5920100000-720987cd6101cf698dad	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002487

KNApSAcK ID

C00019854

Chemspider ID

35013235

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751055

PDB ID

Not Available

ChEBI ID

172712

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1821281

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 Edulisin I (HMDB0030594)

MOL for HMDB0030594 (Edulisin I)

3D MOL for HMDB0030594 (Edulisin I)

3D SDF for HMDB0030594 (Edulisin I)

3D-SDF for HMDB0030594 (Edulisin I)

PDB for HMDB0030594 (Edulisin I)

3D PDB for HMDB0030594 (Edulisin I)

SMILES for HMDB0030594 (Edulisin I)

INCHI for HMDB0030594 (Edulisin I)

Structure for HMDB0030594 (Edulisin I)

3D Structure for HMDB0030594 (Edulisin I)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra