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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:14:27 UTC

Update Date

2022-03-07 02:55:35 UTC

HMDB ID

HMDB0037970

Secondary Accession Numbers

HMDB37970

Metabolite Identification

Common Name

Eujambolin

Description

Eujambolin belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Eujambolin has been detected, but not quantified in, fruits. This could make eujambolin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Eujambolin.

Structure

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


  Mrv0541 05061310082D          

 37 40  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  2  0  0  0  0
 15  7  2  0  0  0  0
 16 12  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20  8  1  0  0  0  0
 20 18  1  0  0  0  0
 21 10  1  0  0  0  0
 22 13  2  0  0  0  0
 22 14  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  2  0  0  0  0
 24 19  1  0  0  0  0
 25  9  2  0  0  0  0
 26 11  1  0  0  0  0
 27 12  1  0  0  0  0
 28 13  1  0  0  0  0
 29 14  1  0  0  0  0
 30 17  2  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33  3  1  0  0  0  0
 33 22  1  0  0  0  0
 34  8  1  0  0  0  0
 34 24  1  0  0  0  0
 35  9  1  0  0  0  0
 35 20  1  0  0  0  0
 36 15  1  0  0  0  0
 36 21  1  0  0  0  0
 37 23  1  0  0  0  0
 37 24  1  0  0  0  0
M  END

HMDB0037970
     RDKit          3D
Eujambolin
 61 64  0  0  0  0  0  0  0  0999 V2000
   -4.1523    2.6159   -4.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9871    1.2412   -4.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091    0.7211   -3.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588    0.4176   -2.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6244    0.6292   -2.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7222   -0.0915   -0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545   -0.3179   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128   -0.9241    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206   -1.5653    1.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661   -2.1540    2.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588   -2.8024    3.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2994   -3.4364    4.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -4.0771    5.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068   -3.4205    4.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198   -2.7779    4.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -2.7560    4.5252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820   -2.1470    2.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118   -1.5060    2.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8366   -1.5227    2.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109   -0.8665    0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364   -0.2344    0.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041    1.1406    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535    1.6947   -0.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064    1.5390   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733    0.2349   -2.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470    1.5419   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850    0.8927   -0.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306    1.5038   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9543    0.7513   -1.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9354    2.6463   -0.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    0.6737    0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    0.7261    1.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    1.2893    1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    2.6776    1.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563   -0.0150   -1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634    0.5118   -2.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094    0.8099   -4.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6310    3.0261   -5.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2347    2.8723   -4.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750    3.1426   -3.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2327    0.4039   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903   -0.3307   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660   -2.8086    2.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701   -5.0321    4.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732   -3.9041    5.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146   -3.2151    5.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    1.5686    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    2.3488   -2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897    0.3723   -3.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -0.5945   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -0.1078   -2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028    2.5620    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679   -0.2421   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363    0.5896   -2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9239    1.2959   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.3185    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9053    0.2249    2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5738    0.9505    2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1718    3.0898    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906   -0.1915   -1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188    0.6538   -3.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  2  0
 36 37  1  0
 36  3  1  0
 20  8  2  0
 33 22  1  0
 17 10  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
 11 43  1  0
 13 44  1  0
 14 45  1  0
 16 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 29 53  1  0
 29 54  1  0
 29 55  1  0
 31 56  1  0
 32 57  1  0
 33 58  1  0
 34 59  1  0
 35 60  1  0
 37 61  1  0
M  END


  Mrv0541 05061310082D          

 37 40  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  2  0  0  0  0
 15  7  2  0  0  0  0
 16 12  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20  8  1  0  0  0  0
 20 18  1  0  0  0  0
 21 10  1  0  0  0  0
 22 13  2  0  0  0  0
 22 14  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  2  0  0  0  0
 24 19  1  0  0  0  0
 25  9  2  0  0  0  0
 26 11  1  0  0  0  0
 27 12  1  0  0  0  0
 28 13  1  0  0  0  0
 29 14  1  0  0  0  0
 30 17  2  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33  3  1  0  0  0  0
 33 22  1  0  0  0  0
 34  8  1  0  0  0  0
 34 24  1  0  0  0  0
 35  9  1  0  0  0  0
 35 20  1  0  0  0  0
 36 15  1  0  0  0  0
 36 21  1  0  0  0  0
 37 23  1  0  0  0  0
 37 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037970

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(C=C1O)C1=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O13/c1-8-20(35-9(2)25)18(31)19(32)24(34-8)37-23-17(30)16-12(27)6-11(26)7-15(16)36-21(23)10-4-13(28)22(33-3)14(29)5-10/h4-8,18-20,24,26-29,31-32H,1-3H3

> <INCHI_KEY>
SQTSPIMCWRYNFT-UHFFFAOYSA-N

> <FORMULA>
C24H24O13

> <MOLECULAR_WEIGHT>
520.4396

> <EXACT_MASS>
520.121690854

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
49.94012148021268

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
1.1855288153333334

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.886139260778048

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.436604977399884

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6916111614139684

> <JCHEM_POLAR_SURFACE_AREA>
201.66999999999993

> <JCHEM_REFRACTIVITY>
123.34649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037970
     RDKit          3D
Eujambolin
 61 64  0  0  0  0  0  0  0  0999 V2000
   -4.1523    2.6159   -4.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9871    1.2412   -4.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091    0.7211   -3.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588    0.4176   -2.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6244    0.6292   -2.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7222   -0.0915   -0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545   -0.3179   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128   -0.9241    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206   -1.5653    1.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661   -2.1540    2.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588   -2.8024    3.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2994   -3.4364    4.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -4.0771    5.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068   -3.4205    4.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198   -2.7779    4.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -2.7560    4.5252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820   -2.1470    2.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118   -1.5060    2.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8366   -1.5227    2.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109   -0.8665    0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364   -0.2344    0.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041    1.1406    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535    1.6947   -0.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064    1.5390   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733    0.2349   -2.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470    1.5419   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850    0.8927   -0.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306    1.5038   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9543    0.7513   -1.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9354    2.6463   -0.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    0.6737    0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    0.7261    1.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    1.2893    1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    2.6776    1.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563   -0.0150   -1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634    0.5118   -2.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094    0.8099   -4.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6310    3.0261   -5.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2347    2.8723   -4.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750    3.1426   -3.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2327    0.4039   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903   -0.3307   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660   -2.8086    2.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701   -5.0321    4.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732   -3.9041    5.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146   -3.2151    5.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    1.5686    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    2.3488   -2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897    0.3723   -3.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -0.5945   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -0.1078   -2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028    2.5620    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679   -0.2421   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363    0.5896   -2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9239    1.2959   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.3185    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9053    0.2249    2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5738    0.9505    2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1718    3.0898    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906   -0.1915   -1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188    0.6538   -3.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  2  0
 36 37  1  0
 36  3  1  0
 20  8  2  0
 33 22  1  0
 17 10  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
 11 43  1  0
 13 44  1  0
 14 45  1  0
 16 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 29 53  1  0
 29 54  1  0
 29 55  1  0
 31 56  1  0
 32 57  1  0
 33 58  1  0
 34 59  1  0
 35 60  1  0
 37 61  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       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   33                                                            
CONECT    4   10   13                                                       
CONECT    5   10   14                                                       
CONECT    6   11   12                                                       
CONECT    7   11   15                                                       
CONECT    8    1   20   34                                                  
CONECT    9    2   25   35                                                  
CONECT   10    4    5   21                                                  
CONECT   11    6    7   26                                                  
CONECT   12    6   16   27                                                  
CONECT   13    4   22   28                                                  
CONECT   14    5   22   29                                                  
CONECT   15    7   16   36                                                  
CONECT   16   12   15   17                                                  
CONECT   17   16   23   30                                                  
CONECT   18   19   20   31                                                  
CONECT   19   18   24   32                                                  
CONECT   20    8   18   35                                                  
CONECT   21   10   23   36                                                  
CONECT   22   13   14   33                                                  
CONECT   23   17   21   37                                                  
CONECT   24   19   34   37                                                  
CONECT   25    9                                                            
CONECT   26   11                                                            
CONECT   27   12                                                            
CONECT   28   13                                                            
CONECT   29   14                                                            
CONECT   30   17                                                            
CONECT   31   18                                                            
CONECT   32   19                                                            
CONECT   33    3   22                                                       
CONECT   34    8   24                                                       
CONECT   35    9   20                                                       
CONECT   36   15   21                                                       
CONECT   37   23   24                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0037970
HETATM    1  C1  UNL     1      -4.152   2.616  -4.411  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.987   1.241  -4.244  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.409   0.721  -3.085  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.259   0.418  -2.029  1.00  0.00           C  
HETATM    5  O2  UNL     1      -5.624   0.629  -2.140  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.722  -0.092  -0.883  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.355  -0.318  -0.733  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.913  -0.924   0.494  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.821  -1.565   1.256  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.566  -2.154   2.377  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.559  -2.802   3.118  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.299  -3.436   4.317  1.00  0.00           C  
HETATM   13  O4  UNL     1      -4.334  -4.077   5.029  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.007  -3.420   4.788  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.020  -2.778   4.056  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.295  -2.756   4.525  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.282  -2.147   2.862  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.312  -1.506   2.126  1.00  0.00           C  
HETATM   19  O6  UNL     1       0.837  -1.523   2.588  1.00  0.00           O  
HETATM   20  C14 UNL     1      -0.611  -0.867   0.905  1.00  0.00           C  
HETATM   21  O7  UNL     1       0.436  -0.234   0.237  1.00  0.00           O  
HETATM   22  C15 UNL     1       0.704   1.141   0.423  1.00  0.00           C  
HETATM   23  O8  UNL     1       1.053   1.695  -0.773  1.00  0.00           O  
HETATM   24  C16 UNL     1       2.306   1.539  -1.244  1.00  0.00           C  
HETATM   25  C17 UNL     1       2.373   0.235  -2.056  1.00  0.00           C  
HETATM   26  C18 UNL     1       3.447   1.542  -0.289  1.00  0.00           C  
HETATM   27  O9  UNL     1       4.585   0.893  -0.857  1.00  0.00           O  
HETATM   28  C19 UNL     1       5.831   1.504  -0.913  1.00  0.00           C  
HETATM   29  C20 UNL     1       6.954   0.751  -1.521  1.00  0.00           C  
HETATM   30  O10 UNL     1       5.935   2.646  -0.450  1.00  0.00           O  
HETATM   31  C21 UNL     1       3.071   0.674   0.929  1.00  0.00           C  
HETATM   32  O11 UNL     1       4.125   0.726   1.804  1.00  0.00           O  
HETATM   33  C22 UNL     1       1.804   1.289   1.456  1.00  0.00           C  
HETATM   34  O12 UNL     1       2.056   2.678   1.579  1.00  0.00           O  
HETATM   35  C23 UNL     1      -1.556  -0.015  -1.776  1.00  0.00           C  
HETATM   36  C24 UNL     1      -2.063   0.512  -2.975  1.00  0.00           C  
HETATM   37  O13 UNL     1      -1.209   0.810  -4.019  1.00  0.00           O  
HETATM   38  H1  UNL     1      -3.631   3.026  -5.306  1.00  0.00           H  
HETATM   39  H2  UNL     1      -5.235   2.872  -4.564  1.00  0.00           H  
HETATM   40  H3  UNL     1      -3.775   3.143  -3.498  1.00  0.00           H  
HETATM   41  H4  UNL     1      -6.233   0.404  -1.368  1.00  0.00           H  
HETATM   42  H5  UNL     1      -4.390  -0.331  -0.053  1.00  0.00           H  
HETATM   43  H6  UNL     1      -4.566  -2.809   2.742  1.00  0.00           H  
HETATM   44  H7  UNL     1      -4.570  -5.032   4.884  1.00  0.00           H  
HETATM   45  H8  UNL     1      -1.773  -3.904   5.715  1.00  0.00           H  
HETATM   46  H9  UNL     1       0.515  -3.215   5.401  1.00  0.00           H  
HETATM   47  H10 UNL     1      -0.234   1.569   0.870  1.00  0.00           H  
HETATM   48  H11 UNL     1       2.526   2.349  -2.018  1.00  0.00           H  
HETATM   49  H12 UNL     1       1.990   0.372  -3.087  1.00  0.00           H  
HETATM   50  H13 UNL     1       1.850  -0.594  -1.548  1.00  0.00           H  
HETATM   51  H14 UNL     1       3.444  -0.108  -2.115  1.00  0.00           H  
HETATM   52  H15 UNL     1       3.703   2.562   0.067  1.00  0.00           H  
HETATM   53  H16 UNL     1       7.068  -0.242  -1.012  1.00  0.00           H  
HETATM   54  H17 UNL     1       6.836   0.590  -2.606  1.00  0.00           H  
HETATM   55  H18 UNL     1       7.924   1.296  -1.340  1.00  0.00           H  
HETATM   56  H19 UNL     1       2.858  -0.318   0.510  1.00  0.00           H  
HETATM   57  H20 UNL     1       3.905   0.225   2.647  1.00  0.00           H  
HETATM   58  H21 UNL     1       1.574   0.951   2.452  1.00  0.00           H  
HETATM   59  H22 UNL     1       1.172   3.090   1.710  1.00  0.00           H  
HETATM   60  H23 UNL     1      -0.491  -0.192  -1.776  1.00  0.00           H  
HETATM   61  H24 UNL     1      -0.219   0.654  -3.936  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4   36
CONECT    4    5    6
CONECT    5   41
CONECT    6    7    7   42
CONECT    7    8   35
CONECT    8    9   20   20
CONECT    9   10
CONECT   10   11   11   17
CONECT   11   12   43
CONECT   12   13   14   14
CONECT   13   44
CONECT   14   15   45
CONECT   15   16   17   17
CONECT   16   46
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22
CONECT   22   23   33   47
CONECT   23   24
CONECT   24   25   26   48
CONECT   25   49   50   51
CONECT   26   27   31   52
CONECT   27   28
CONECT   28   29   30   30
CONECT   29   53   54   55
CONECT   31   32   33   56
CONECT   32   57
CONECT   33   34   58
CONECT   34   59
CONECT   35   36   36   60
CONECT   36   37
CONECT   37   61
END

HMDB0037970
     RDKit          3D
Eujambolin
 61 64  0  0  0  0  0  0  0  0999 V2000
   -4.1523    2.6159   -4.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9871    1.2412   -4.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091    0.7211   -3.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588    0.4176   -2.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6244    0.6292   -2.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7222   -0.0915   -0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545   -0.3179   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128   -0.9241    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206   -1.5653    1.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661   -2.1540    2.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588   -2.8024    3.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2994   -3.4364    4.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -4.0771    5.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068   -3.4205    4.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198   -2.7779    4.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -2.7560    4.5252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820   -2.1470    2.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118   -1.5060    2.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8366   -1.5227    2.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109   -0.8665    0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364   -0.2344    0.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041    1.1406    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535    1.6947   -0.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064    1.5390   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733    0.2349   -2.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470    1.5419   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850    0.8927   -0.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306    1.5038   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9543    0.7513   -1.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9354    2.6463   -0.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    0.6737    0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    0.7261    1.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    1.2893    1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    2.6776    1.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563   -0.0150   -1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634    0.5118   -2.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094    0.8099   -4.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6310    3.0261   -5.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2347    2.8723   -4.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750    3.1426   -3.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2327    0.4039   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903   -0.3307   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660   -2.8086    2.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701   -5.0321    4.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732   -3.9041    5.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146   -3.2151    5.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    1.5686    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    2.3488   -2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897    0.3723   -3.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -0.5945   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -0.1078   -2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028    2.5620    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679   -0.2421   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363    0.5896   -2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9239    1.2959   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.3185    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9053    0.2249    2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5738    0.9505    2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1718    3.0898    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906   -0.1915   -1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188    0.6538   -3.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  2  0
 36 37  1  0
 36  3  1  0
 20  8  2  0
 33 22  1  0
 17 10  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
 11 43  1  0
 13 44  1  0
 14 45  1  0
 16 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 29 53  1  0
 29 54  1  0
 29 55  1  0
 31 56  1  0
 32 57  1  0
 33 58  1  0
 34 59  1  0
 35 60  1  0
 37 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-{[2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetic acid	HMDB

Chemical Formula

C₂₄H₂₄O₁₃

Average Molecular Weight

520.4396

Monoisotopic Molecular Weight

520.121690854

IUPAC Name

6-{[2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate

Traditional Name

6-{[2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(C=C1O)C1=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C24H24O13/c1-8-20(35-9(2)25)18(31)19(32)24(34-8)37-23-17(30)16-12(27)6-11(26)7-15(16)36-21(23)10-4-13(28)22(33-3)14(29)5-10/h4-8,18-20,24,26-29,31-32H,1-3H3

InChI Key

SQTSPIMCWRYNFT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
4p-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
Methoxyphenol
1-benzopyran
Anisole
Resorcinol
Phenol ether
Methoxybenzene
Phenoxy compound
Alkyl aryl ether
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Pyran
Oxane
Benzenoid
Monosaccharide
Heteroaromatic compound
Vinylogous acid
1,2-diol
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Ether
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037970)
Cytoplasm (HMDB: HMDB0037970)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037970)

Source

Exogenous

Exogenous (HMDB: HMDB0037970)

Food

Food (HMDB: HMDB0037970)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037970)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037970)

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	1.12 g/L	ALOGPS
logP	2.49	ALOGPS
logP	1.19	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	6.44	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	201.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	123.35 m³·mol⁻¹	ChemAxon
Polarizability	49.94 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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]+	206.033	30932474
DeepCCS	[M-H]-	203.638	30932474
DeepCCS	[M-2H]-	236.522	30932474
DeepCCS	[M+Na]+	211.946	30932474
AllCCS	[M+H]+	217.1	32859911
AllCCS	[M+H-H2O]+	215.2	32859911
AllCCS	[M+NH4]+	218.8	32859911
AllCCS	[M+Na]+	219.3	32859911
AllCCS	[M-H]-	216.7	32859911
AllCCS	[M+Na-2H]-	217.8	32859911
AllCCS	[M+HCOO]-	219.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Eujambolin	COC1=C(O)C=C(C=C1O)C1=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	6710.9	Standard polar	33892256
Eujambolin	COC1=C(O)C=C(C=C1O)C1=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	4191.0	Standard non polar	33892256
Eujambolin	COC1=C(O)C=C(C=C1O)C1=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	4487.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Eujambolin,1TMS,isomer #1	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4282.1	Semi standard non polar	33892256
Eujambolin,1TMS,isomer #2	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4314.1	Semi standard non polar	33892256
Eujambolin,1TMS,isomer #3	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4311.8	Semi standard non polar	33892256
Eujambolin,1TMS,isomer #4	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	4293.1	Semi standard non polar	33892256
Eujambolin,1TMS,isomer #5	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1O	4320.0	Semi standard non polar	33892256
Eujambolin,2TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4193.4	Semi standard non polar	33892256
Eujambolin,2TMS,isomer #10	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	4172.8	Semi standard non polar	33892256
Eujambolin,2TMS,isomer #11	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1O	4200.0	Semi standard non polar	33892256
Eujambolin,2TMS,isomer #2	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4166.2	Semi standard non polar	33892256
Eujambolin,2TMS,isomer #3	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4137.6	Semi standard non polar	33892256
Eujambolin,2TMS,isomer #4	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4168.8	Semi standard non polar	33892256
Eujambolin,2TMS,isomer #5	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4187.6	Semi standard non polar	33892256
Eujambolin,2TMS,isomer #6	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1O	4180.4	Semi standard non polar	33892256
Eujambolin,2TMS,isomer #7	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	4165.3	Semi standard non polar	33892256
Eujambolin,2TMS,isomer #8	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4216.8	Semi standard non polar	33892256
Eujambolin,2TMS,isomer #9	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1O	4189.2	Semi standard non polar	33892256
Eujambolin,3TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4098.3	Semi standard non polar	33892256
Eujambolin,3TMS,isomer #10	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4107.6	Semi standard non polar	33892256
Eujambolin,3TMS,isomer #11	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1O	4102.6	Semi standard non polar	33892256
Eujambolin,3TMS,isomer #12	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1O	4092.5	Semi standard non polar	33892256
Eujambolin,3TMS,isomer #13	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	4070.1	Semi standard non polar	33892256
Eujambolin,3TMS,isomer #14	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1O	4095.9	Semi standard non polar	33892256
Eujambolin,3TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4056.7	Semi standard non polar	33892256
Eujambolin,3TMS,isomer #3	COC1=C(O[Si](C)(C)C)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4102.2	Semi standard non polar	33892256
Eujambolin,3TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4128.1	Semi standard non polar	33892256
Eujambolin,3TMS,isomer #5	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4054.6	Semi standard non polar	33892256
Eujambolin,3TMS,isomer #6	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4049.1	Semi standard non polar	33892256
Eujambolin,3TMS,isomer #7	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4074.2	Semi standard non polar	33892256
Eujambolin,3TMS,isomer #8	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4011.2	Semi standard non polar	33892256
Eujambolin,3TMS,isomer #9	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4036.9	Semi standard non polar	33892256
Eujambolin,4TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4003.2	Semi standard non polar	33892256
Eujambolin,4TMS,isomer #10	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	3987.6	Semi standard non polar	33892256
Eujambolin,4TMS,isomer #11	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1O	4047.8	Semi standard non polar	33892256
Eujambolin,4TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4002.8	Semi standard non polar	33892256
Eujambolin,4TMS,isomer #3	COC1=C(O[Si](C)(C)C)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4032.4	Semi standard non polar	33892256
Eujambolin,4TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	3960.7	Semi standard non polar	33892256
Eujambolin,4TMS,isomer #5	COC1=C(O[Si](C)(C)C)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	3993.1	Semi standard non polar	33892256
Eujambolin,4TMS,isomer #6	COC1=C(O[Si](C)(C)C)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4075.2	Semi standard non polar	33892256
Eujambolin,4TMS,isomer #7	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4022.2	Semi standard non polar	33892256
Eujambolin,4TMS,isomer #8	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4026.1	Semi standard non polar	33892256
Eujambolin,4TMS,isomer #9	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4020.1	Semi standard non polar	33892256
Eujambolin,5TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4002.9	Semi standard non polar	33892256
Eujambolin,5TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4007.8	Semi standard non polar	33892256
Eujambolin,5TMS,isomer #3	COC1=C(O[Si](C)(C)C)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4014.2	Semi standard non polar	33892256
Eujambolin,5TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	3975.0	Semi standard non polar	33892256
Eujambolin,5TMS,isomer #5	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	3999.3	Semi standard non polar	33892256
Eujambolin,1TBDMS,isomer #1	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4500.9	Semi standard non polar	33892256
Eujambolin,1TBDMS,isomer #2	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4546.0	Semi standard non polar	33892256
Eujambolin,1TBDMS,isomer #3	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4544.9	Semi standard non polar	33892256
Eujambolin,1TBDMS,isomer #4	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O	4527.8	Semi standard non polar	33892256
Eujambolin,1TBDMS,isomer #5	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4555.5	Semi standard non polar	33892256
Eujambolin,2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4602.5	Semi standard non polar	33892256
Eujambolin,2TBDMS,isomer #10	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O	4605.3	Semi standard non polar	33892256
Eujambolin,2TBDMS,isomer #11	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4661.5	Semi standard non polar	33892256
Eujambolin,2TBDMS,isomer #2	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4601.6	Semi standard non polar	33892256
Eujambolin,2TBDMS,isomer #3	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4569.0	Semi standard non polar	33892256
Eujambolin,2TBDMS,isomer #4	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4582.5	Semi standard non polar	33892256
Eujambolin,2TBDMS,isomer #5	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4589.8	Semi standard non polar	33892256
Eujambolin,2TBDMS,isomer #6	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4633.2	Semi standard non polar	33892256
Eujambolin,2TBDMS,isomer #7	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O	4609.8	Semi standard non polar	33892256
Eujambolin,2TBDMS,isomer #8	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4605.2	Semi standard non polar	33892256
Eujambolin,2TBDMS,isomer #9	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4628.6	Semi standard non polar	33892256
Eujambolin,3TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4706.7	Semi standard non polar	33892256
Eujambolin,3TBDMS,isomer #10	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4670.8	Semi standard non polar	33892256
Eujambolin,3TBDMS,isomer #11	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4756.5	Semi standard non polar	33892256
Eujambolin,3TBDMS,isomer #12	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4707.5	Semi standard non polar	33892256
Eujambolin,3TBDMS,isomer #13	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O	4679.8	Semi standard non polar	33892256
Eujambolin,3TBDMS,isomer #14	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	4749.9	Semi standard non polar	33892256
Eujambolin,3TBDMS,isomer #2	COC1=C(O[Si](C)(C)C(C)(C)C)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4667.6	Semi standard non polar	33892256
Eujambolin,3TBDMS,isomer #3	COC1=C(O[Si](C)(C)C(C)(C)C)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4688.7	Semi standard non polar	33892256
Eujambolin,3TBDMS,isomer #4	COC1=C(O[Si](C)(C)C(C)(C)C)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4699.5	Semi standard non polar	33892256
Eujambolin,3TBDMS,isomer #5	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4679.5	Semi standard non polar	33892256
Eujambolin,3TBDMS,isomer #6	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4682.3	Semi standard non polar	33892256
Eujambolin,3TBDMS,isomer #7	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4683.9	Semi standard non polar	33892256
Eujambolin,3TBDMS,isomer #8	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4649.8	Semi standard non polar	33892256
Eujambolin,3TBDMS,isomer #9	COC1=C(O)C=C(C2=C(OC3OC(C)C(OC(C)=O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4651.3	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 - Eujambolin GC-MS (Non-derivatized) - 70eV, Positive	splash10-08ic-9505820000-9f3bef33f89a51a9fa29	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eujambolin GC-MS (2 TMS) - 70eV, Positive	splash10-0a4v-8600049000-6d98ca16805e61012c1c	2017-10-06	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 - Eujambolin 10V, Positive-QTOF	splash10-001i-0109460000-f0576b96bfaa5deab90e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eujambolin 20V, Positive-QTOF	splash10-001i-0109000000-f27b5f4897f53aba938c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eujambolin 40V, Positive-QTOF	splash10-0159-1319000000-85702f684f7ebe762c93	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eujambolin 10V, Negative-QTOF	splash10-0159-4309480000-468ce509c5a3acdbad77	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eujambolin 20V, Negative-QTOF	splash10-05o0-3009310000-e0d4cace405fa31906a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eujambolin 40V, Negative-QTOF	splash10-0api-6219000000-b32540e8f2da79ab2866	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eujambolin 10V, Positive-QTOF	splash10-00di-0000090000-a955152f50b062e536cd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eujambolin 20V, Positive-QTOF	splash10-00di-0000090000-73a13953fda97a990d21	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eujambolin 40V, Positive-QTOF	splash10-0uk9-1901130000-7cd09c359992919df725	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eujambolin 10V, Negative-QTOF	splash10-014i-0000090000-dab2576ed671bbcb5d30	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eujambolin 20V, Negative-QTOF	splash10-014i-0300190000-fc45287b485ad97f771b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eujambolin 40V, Negative-QTOF	splash10-0ktr-1910110000-d4c332e644309c5a605a	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017146

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

74095102

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 Eujambolin (HMDB0037970)

MOL for HMDB0037970 (Eujambolin)

3D MOL for HMDB0037970 (Eujambolin)

3D SDF for HMDB0037970 (Eujambolin)

3D-SDF for HMDB0037970 (Eujambolin)

PDB for HMDB0037970 (Eujambolin)

3D PDB for HMDB0037970 (Eujambolin)

SMILES for HMDB0037970 (Eujambolin)

INCHI for HMDB0037970 (Eujambolin)

Structure for HMDB0037970 (Eujambolin)

3D Structure for HMDB0037970 (Eujambolin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra