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 17:34:20 UTC

Update Date

2022-03-07 02:52:24 UTC

HMDB ID

HMDB0030035

Secondary Accession Numbers

HMDB30035

Metabolite Identification

Common Name

Euglobal IVa

Description

Euglobal IVa belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. Based on a literature review very few articles have been published on Euglobal IVa.

Structure

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


  Mrv0541 02241208142D          

 33 36  0  0  0  0            999 V2000
    0.1625   -1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -2.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222   -1.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -1.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699   -0.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625   -0.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141   -0.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957    0.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031    1.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996    1.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254    1.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996    2.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664    2.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516    2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    2.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824    1.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516    0.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    0.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187    0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    1.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957   -2.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -1.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554   -2.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371   -3.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703    3.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703   -0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149    2.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4664    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -3.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187   -0.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  2  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
M  END

HMDB0030035
     RDKit          3D
Euglobal IVa
 71 74  0  0  0  0  0  0  0  0999 V2000
   -6.0730    0.3361   -2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6492    0.4246   -1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8719    1.2391   -2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028    1.4601   -1.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109    0.3873   -1.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684    0.8439   -0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279    2.2974   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    0.8789   -1.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451    1.2400   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9306    2.1939   -1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162    2.9041   -2.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946    3.7843   -3.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0591    2.4117   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0056    3.3453   -0.9476 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756    1.6837    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751    1.9290    1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873    1.2751    2.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706    0.6966    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    0.0395    2.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    0.4760    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2296   -0.5613    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679   -1.8532    0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352   -2.6875    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689   -2.1733   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787   -3.1256   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1895    0.0011    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832   -1.0657    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167   -1.0418    1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5037    0.0541    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3025   -0.3689   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6059   -1.1651    2.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563   -2.4300    2.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595    0.0779    3.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7655    0.0753   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0936   -0.4528   -2.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3698    1.2764   -2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775    1.8062   -3.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502    2.1260   -2.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503    2.2755   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743    0.1683   -2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599   -0.6306   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972    2.5423    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882    2.4476    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    2.9990   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725    2.6218   -3.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667    3.9236   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2048    2.6683    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524   -0.6057    2.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876   -0.9627   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664   -1.9462    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642   -2.5412    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -3.6918    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753   -3.0154   -0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8866   -1.3479   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5621   -2.0176    0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776   -2.3416   -1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481   -3.4637   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -3.9884   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    0.7127    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -1.9806    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045   -2.0265    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1329    1.0539    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158    0.0198    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878   -1.4491   -0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2951   -0.7115    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043   -2.4878    3.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -3.2823    2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618   -2.4110    3.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235   -0.0757    3.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411    0.2339    3.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609    0.9722    2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 30  2  1  0
 26  6  1  0
 31 27  1  0
 20  9  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
 11 45  1  0
 14 46  1  0
 16 47  1  0
 19 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
 32 66  1  0
 32 67  1  0
 32 68  1  0
 33 69  1  0
 33 70  1  0
 33 71  1  0
M  END


  Mrv0541 02241208142D          

 33 36  0  0  0  0            999 V2000
    0.1625   -1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -2.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222   -1.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -1.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699   -0.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625   -0.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141   -0.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957    0.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031    1.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996    1.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254    1.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996    2.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664    2.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516    2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    2.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824    1.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516    0.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    0.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187    0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    1.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957   -2.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -1.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554   -2.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371   -3.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703    3.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703   -0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149    2.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4664    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -3.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187   -0.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  2  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030035

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC1C2C3C(CC\C(C)=C/CCC2(C)OC2=C1C(O)=C(C=O)C(O)=C2C=O)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O5/c1-15(2)12-17-21-25(32)18(13-29)24(31)19(14-30)26(21)33-28(6)11-7-8-16(3)9-10-20-23(22(17)28)27(20,4)5/h8,13-15,17,20,22-23,31-32H,7,9-12H2,1-6H3/b16-8-

> <INCHI_KEY>
XJFLMCYKZVYATJ-PXNMLYILSA-N

> <FORMULA>
C28H38O5

> <MOLECULAR_WEIGHT>
454.5983

> <EXACT_MASS>
454.271924326

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.798275121066844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7Z)-15,17-dihydroxy-3,3,7,11-tetramethyl-19-(2-methylpropyl)-12-oxatetracyclo[9.8.0.0²,⁴.0¹³,¹⁸]nonadeca-7,13(18),14,16-tetraene-14,16-dicarbaldehyde

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
8.009095083333335

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.380251119361454

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.87979451994493

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9474474200933365

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
132.23250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7Z)-15,17-dihydroxy-3,3,7,11-tetramethyl-19-(2-methylpropyl)-12-oxatetracyclo[9.8.0.0²,⁴.0¹³,¹⁸]nonadeca-7,13(18),14,16-tetraene-14,16-dicarbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030035
     RDKit          3D
Euglobal IVa
 71 74  0  0  0  0  0  0  0  0999 V2000
   -6.0730    0.3361   -2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6492    0.4246   -1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8719    1.2391   -2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028    1.4601   -1.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109    0.3873   -1.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684    0.8439   -0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279    2.2974   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    0.8789   -1.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451    1.2400   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9306    2.1939   -1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162    2.9041   -2.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946    3.7843   -3.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0591    2.4117   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0056    3.3453   -0.9476 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756    1.6837    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751    1.9290    1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873    1.2751    2.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706    0.6966    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    0.0395    2.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    0.4760    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2296   -0.5613    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679   -1.8532    0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352   -2.6875    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689   -2.1733   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787   -3.1256   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1895    0.0011    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832   -1.0657    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167   -1.0418    1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5037    0.0541    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3025   -0.3689   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6059   -1.1651    2.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563   -2.4300    2.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595    0.0779    3.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7655    0.0753   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0936   -0.4528   -2.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3698    1.2764   -2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775    1.8062   -3.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502    2.1260   -2.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503    2.2755   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743    0.1683   -2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599   -0.6306   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972    2.5423    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882    2.4476    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    2.9990   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725    2.6218   -3.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667    3.9236   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2048    2.6683    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524   -0.6057    2.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876   -0.9627   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664   -1.9462    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642   -2.5412    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -3.6918    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753   -3.0154   -0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8866   -1.3479   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5621   -2.0176    0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776   -2.3416   -1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481   -3.4637   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -3.9884   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    0.7127    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -1.9806    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045   -2.0265    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1329    1.0539    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158    0.0198    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878   -1.4491   -0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2951   -0.7115    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043   -2.4878    3.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -3.2823    2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618   -2.4110    3.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235   -0.0757    3.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411    0.2339    3.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609    0.9722    2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 30  2  1  0
 26  6  1  0
 31 27  1  0
 20  9  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
 11 45  1  0
 14 46  1  0
 16 47  1  0
 19 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
 32 66  1  0
 32 67  1  0
 32 68  1  0
 33 69  1  0
 33 70  1  0
 33 71  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.303  -3.422   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.913  -4.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.281  -3.574   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.434  -2.053   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.064  -1.140   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.303  -1.748   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.520  -0.988   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.672   0.684   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.432   1.900   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.106   2.053   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.714   3.269   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.106   4.638   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.737   5.247   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.216   5.095   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.151   4.030   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.216   3.877   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.154   2.661   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.151   1.292   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.216   0.380   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.434   1.140   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.955   0.835   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.866   2.205   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.672  -4.182   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.041  -3.422   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.650  -4.334   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.803  -5.856   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.041  -0.075   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.171   5.856   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.171  -0.075   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.521   5.400   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.737   3.422   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.760  -5.856   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -3.955  -1.748   0.000  0.00  0.00           O+0
CONECT    1    2    6   23                                                  
CONECT    2    1    3   32                                                  
CONECT    3    2    4   25                                                  
CONECT    4    3    5   33                                                  
CONECT    5    4    6   19                                                  
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   18   27                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   28                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   17   30   31                                             
CONECT   17   15   16   18                                                  
CONECT   18    8   17   19                                                  
CONECT   19    5   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21                                                            
CONECT   23    1   24                                                       
CONECT   24   23                                                            
CONECT   25    3   26                                                       
CONECT   26   25                                                            
CONECT   27    8                                                            
CONECT   28   12                                                            
CONECT   29   21                                                            
CONECT   30   16                                                            
CONECT   31   16                                                            
CONECT   32    2                                                            
CONECT   33    4                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0030035
HETATM    1  C1  UNL     1      -6.073   0.336  -2.073  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.649   0.425  -1.508  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.872   1.239  -2.153  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.503   1.460  -1.774  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.511   0.387  -1.625  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.368   0.844  -0.727  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.528   2.297  -0.321  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.835   0.879  -1.541  1.00  0.00           O  
HETATM    9  C8  UNL     1       2.045   1.240  -0.936  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.931   2.194  -1.361  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.616   2.904  -2.585  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.295   3.784  -3.113  1.00  0.00           O  
HETATM   13  C11 UNL     1       4.059   2.412  -0.603  1.00  0.00           C  
HETATM   14  O3  UNL     1       5.006   3.345  -0.948  1.00  0.00           O  
HETATM   15  C12 UNL     1       4.276   1.684   0.548  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.475   1.929   1.342  1.00  0.00           C  
HETATM   17  O4  UNL     1       5.687   1.275   2.392  1.00  0.00           O  
HETATM   18  C14 UNL     1       3.371   0.697   0.994  1.00  0.00           C  
HETATM   19  O5  UNL     1       3.656   0.040   2.138  1.00  0.00           O  
HETATM   20  C15 UNL     1       2.243   0.476   0.227  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.230  -0.561   0.422  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.568  -1.853   0.991  1.00  0.00           C  
HETATM   23  C18 UNL     1       2.535  -2.688   0.183  1.00  0.00           C  
HETATM   24  C19 UNL     1       3.869  -2.173  -0.121  1.00  0.00           C  
HETATM   25  C20 UNL     1       1.879  -3.126  -1.136  1.00  0.00           C  
HETATM   26  C21 UNL     1      -0.190   0.001   0.523  1.00  0.00           C  
HETATM   27  C22 UNL     1      -1.183  -1.066   0.704  1.00  0.00           C  
HETATM   28  C23 UNL     1      -2.517  -1.042   1.047  1.00  0.00           C  
HETATM   29  C24 UNL     1      -3.504   0.054   0.789  1.00  0.00           C  
HETATM   30  C25 UNL     1      -4.303  -0.369  -0.401  1.00  0.00           C  
HETATM   31  C26 UNL     1      -1.606  -1.165   2.169  1.00  0.00           C  
HETATM   32  C27 UNL     1      -1.456  -2.430   2.934  1.00  0.00           C  
HETATM   33  C28 UNL     1      -1.460   0.078   3.029  1.00  0.00           C  
HETATM   34  H1  UNL     1      -6.766   0.075  -1.240  1.00  0.00           H  
HETATM   35  H2  UNL     1      -6.094  -0.453  -2.853  1.00  0.00           H  
HETATM   36  H3  UNL     1      -6.370   1.276  -2.526  1.00  0.00           H  
HETATM   37  H4  UNL     1      -4.277   1.806  -3.053  1.00  0.00           H  
HETATM   38  H5  UNL     1      -2.050   2.126  -2.611  1.00  0.00           H  
HETATM   39  H6  UNL     1      -2.450   2.275  -0.971  1.00  0.00           H  
HETATM   40  H7  UNL     1      -1.074   0.168  -2.662  1.00  0.00           H  
HETATM   41  H8  UNL     1      -1.860  -0.631  -1.374  1.00  0.00           H  
HETATM   42  H9  UNL     1       0.497   2.542   0.129  1.00  0.00           H  
HETATM   43  H10 UNL     1      -1.188   2.448   0.552  1.00  0.00           H  
HETATM   44  H11 UNL     1      -0.610   2.999  -1.139  1.00  0.00           H  
HETATM   45  H12 UNL     1       1.673   2.622  -3.086  1.00  0.00           H  
HETATM   46  H13 UNL     1       4.967   3.924  -1.738  1.00  0.00           H  
HETATM   47  H14 UNL     1       6.205   2.668   1.056  1.00  0.00           H  
HETATM   48  H15 UNL     1       3.352  -0.606   2.728  1.00  0.00           H  
HETATM   49  H16 UNL     1       1.088  -0.963  -0.719  1.00  0.00           H  
HETATM   50  H17 UNL     1       1.866  -1.946   2.039  1.00  0.00           H  
HETATM   51  H18 UNL     1       0.664  -2.541   0.973  1.00  0.00           H  
HETATM   52  H19 UNL     1       2.690  -3.692   0.709  1.00  0.00           H  
HETATM   53  H20 UNL     1       4.375  -3.015  -0.721  1.00  0.00           H  
HETATM   54  H21 UNL     1       3.887  -1.348  -0.895  1.00  0.00           H  
HETATM   55  H22 UNL     1       4.562  -2.018   0.704  1.00  0.00           H  
HETATM   56  H23 UNL     1       1.978  -2.342  -1.915  1.00  0.00           H  
HETATM   57  H24 UNL     1       0.848  -3.464  -0.964  1.00  0.00           H  
HETATM   58  H25 UNL     1       2.475  -3.988  -1.495  1.00  0.00           H  
HETATM   59  H26 UNL     1      -0.108   0.713   1.387  1.00  0.00           H  
HETATM   60  H27 UNL     1      -0.856  -1.981   0.134  1.00  0.00           H  
HETATM   61  H28 UNL     1      -3.105  -2.027   0.918  1.00  0.00           H  
HETATM   62  H29 UNL     1      -3.133   1.054   0.836  1.00  0.00           H  
HETATM   63  H30 UNL     1      -4.116   0.020   1.763  1.00  0.00           H  
HETATM   64  H31 UNL     1      -3.988  -1.449  -0.701  1.00  0.00           H  
HETATM   65  H32 UNL     1      -5.295  -0.712   0.097  1.00  0.00           H  
HETATM   66  H33 UNL     1      -0.404  -2.488   3.301  1.00  0.00           H  
HETATM   67  H34 UNL     1      -1.647  -3.282   2.242  1.00  0.00           H  
HETATM   68  H35 UNL     1      -2.162  -2.411   3.786  1.00  0.00           H  
HETATM   69  H36 UNL     1      -2.123  -0.076   3.913  1.00  0.00           H  
HETATM   70  H37 UNL     1      -0.441   0.234   3.388  1.00  0.00           H  
HETATM   71  H38 UNL     1      -1.861   0.972   2.507  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3   30
CONECT    3    4   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7    8   26
CONECT    7   42   43   44
CONECT    8    9
CONECT    9   10   10   20
CONECT   10   11   13
CONECT   11   12   12   45
CONECT   13   14   15   15
CONECT   14   46
CONECT   15   16   18
CONECT   16   17   17   47
CONECT   18   19   20   20
CONECT   19   48
CONECT   20   21
CONECT   21   22   26   49
CONECT   22   23   50   51
CONECT   23   24   25   52
CONECT   24   53   54   55
CONECT   25   56   57   58
CONECT   26   27   59
CONECT   27   28   31   60
CONECT   28   29   31   61
CONECT   29   30   62   63
CONECT   30   64   65
CONECT   31   32   33
CONECT   32   66   67   68
CONECT   33   69   70   71
END

HMDB0030035
     RDKit          3D
Euglobal IVa
 71 74  0  0  0  0  0  0  0  0999 V2000
   -6.0730    0.3361   -2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6492    0.4246   -1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8719    1.2391   -2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028    1.4601   -1.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109    0.3873   -1.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684    0.8439   -0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279    2.2974   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    0.8789   -1.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451    1.2400   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9306    2.1939   -1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162    2.9041   -2.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946    3.7843   -3.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0591    2.4117   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0056    3.3453   -0.9476 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756    1.6837    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751    1.9290    1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873    1.2751    2.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706    0.6966    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    0.0395    2.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    0.4760    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2296   -0.5613    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679   -1.8532    0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352   -2.6875    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689   -2.1733   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787   -3.1256   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1895    0.0011    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832   -1.0657    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167   -1.0418    1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5037    0.0541    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3025   -0.3689   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6059   -1.1651    2.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563   -2.4300    2.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595    0.0779    3.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7655    0.0753   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0936   -0.4528   -2.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3698    1.2764   -2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775    1.8062   -3.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502    2.1260   -2.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503    2.2755   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743    0.1683   -2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599   -0.6306   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972    2.5423    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882    2.4476    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    2.9990   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725    2.6218   -3.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667    3.9236   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2048    2.6683    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524   -0.6057    2.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876   -0.9627   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664   -1.9462    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642   -2.5412    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -3.6918    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753   -3.0154   -0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8866   -1.3479   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5621   -2.0176    0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776   -2.3416   -1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481   -3.4637   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -3.9884   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    0.7127    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -1.9806    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045   -2.0265    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1329    1.0539    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158    0.0198    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878   -1.4491   -0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2951   -0.7115    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043   -2.4878    3.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -3.2823    2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618   -2.4110    3.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235   -0.0757    3.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411    0.2339    3.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609    0.9722    2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 30  2  1  0
 26  6  1  0
 31 27  1  0
 20  9  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
 11 45  1  0
 14 46  1  0
 16 47  1  0
 19 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
 32 66  1  0
 32 67  1  0
 32 68  1  0
 33 69  1  0
 33 70  1  0
 33 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(±)-6-methyl-5-hepten-2-yl acetic acid	HMDB
1,5-Dimethylhex-4-enyl acetate	HMDB
5-Hepten-2-ol, 6-methyl-, 2-acetate	HMDB
5-Hepten-2-ol, 6-methyl-, acetate	HMDB
6-Methyl-5-hepten-2-ol, acetate	HMDB

Chemical Formula

C₂₈H₃₈O₅

Average Molecular Weight

454.5983

Monoisotopic Molecular Weight

454.271924326

IUPAC Name

(7Z)-15,17-dihydroxy-3,3,7,11-tetramethyl-19-(2-methylpropyl)-12-oxatetracyclo[9.8.0.0²,⁴.0¹³,¹⁸]nonadeca-7,13(18),14,16-tetraene-14,16-dicarbaldehyde

Traditional Name

(7Z)-15,17-dihydroxy-3,3,7,11-tetramethyl-19-(2-methylpropyl)-12-oxatetracyclo[9.8.0.0²,⁴.0¹³,¹⁸]nonadeca-7,13(18),14,16-tetraene-14,16-dicarbaldehyde

CAS Registry Number

77794-65-1

SMILES

CC(C)CC1C2C3C(CC\C(C)=C/CCC2(C)OC2=C1C(O)=C(C=O)C(O)=C2C=O)C3(C)C

InChI Identifier

InChI=1S/C28H38O5/c1-15(2)12-17-21-25(32)18(13-29)24(31)19(14-30)26(21)33-28(6)11-7-8-16(3)9-10-20-23(22(17)28)27(20,4)5/h8,13-15,17,20,22-23,31-32H,7,9-12H2,1-6H3/b16-8-

InChI Key

XJFLMCYKZVYATJ-PXNMLYILSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

1-benzopyrans

Alternative Parents

Substituents

1-benzopyran
Aryl-aldehyde
Alkyl aryl ether
Benzenoid
Vinylogous acid
Oxacycle
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0046 g/L	ALOGPS
logP	5.6	ALOGPS
logP	8.01	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	6.88	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	132.23 m³·mol⁻¹	ChemAxon
Polarizability	50.8 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	206.046	31661259
DarkChem	[M-H]-	202.147	31661259
DeepCCS	[M+H]+	217.461	30932474
DeepCCS	[M-H]-	215.081	30932474
DeepCCS	[M-2H]-	247.966	30932474
DeepCCS	[M+Na]+	223.975	30932474
AllCCS	[M+H]+	210.5	32859911
AllCCS	[M+H-H2O]+	208.5	32859911
AllCCS	[M+NH4]+	212.4	32859911
AllCCS	[M+Na]+	212.9	32859911
AllCCS	[M-H]-	217.7	32859911
AllCCS	[M+Na-2H]-	218.9	32859911
AllCCS	[M+HCOO]-	220.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Euglobal IVa	CC(C)CC1C2C3C(CC\C(C)=C/CCC2(C)OC2=C1C(O)=C(C=O)C(O)=C2C=O)C3(C)C	3791.6	Standard polar	33892256
Euglobal IVa	CC(C)CC1C2C3C(CC\C(C)=C/CCC2(C)OC2=C1C(O)=C(C=O)C(O)=C2C=O)C3(C)C	3227.8	Standard non polar	33892256
Euglobal IVa	CC(C)CC1C2C3C(CC\C(C)=C/CCC2(C)OC2=C1C(O)=C(C=O)C(O)=C2C=O)C3(C)C	3429.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Euglobal IVa,1TMS,isomer #1	C/C1=C/CCC2(C)OC3=C(C=O)C(O)=C(C=O)C(O[Si](C)(C)C)=C3C(CC(C)C)C2C2C(CC1)C2(C)C	3468.1	Semi standard non polar	33892256
Euglobal IVa,1TMS,isomer #2	C/C1=C/CCC2(C)OC3=C(C=O)C(O[Si](C)(C)C)=C(C=O)C(O)=C3C(CC(C)C)C2C2C(CC1)C2(C)C	3510.5	Semi standard non polar	33892256
Euglobal IVa,2TMS,isomer #1	C/C1=C/CCC2(C)OC3=C(C=O)C(O[Si](C)(C)C)=C(C=O)C(O[Si](C)(C)C)=C3C(CC(C)C)C2C2C(CC1)C2(C)C	3482.6	Semi standard non polar	33892256
Euglobal IVa,1TBDMS,isomer #1	C/C1=C/CCC2(C)OC3=C(C=O)C(O)=C(C=O)C(O[Si](C)(C)C(C)(C)C)=C3C(CC(C)C)C2C2C(CC1)C2(C)C	3703.1	Semi standard non polar	33892256
Euglobal IVa,1TBDMS,isomer #2	C/C1=C/CCC2(C)OC3=C(C=O)C(O[Si](C)(C)C(C)(C)C)=C(C=O)C(O)=C3C(CC(C)C)C2C2C(CC1)C2(C)C	3746.6	Semi standard non polar	33892256
Euglobal IVa,2TBDMS,isomer #1	C/C1=C/CCC2(C)OC3=C(C=O)C(O[Si](C)(C)C(C)(C)C)=C(C=O)C(O[Si](C)(C)C(C)(C)C)=C3C(CC(C)C)C2C2C(CC1)C2(C)C	3912.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Euglobal IVa GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p6-4003900000-7ad70b5b22b38f6d3fb9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Euglobal IVa GC-MS (2 TMS) - 70eV, Positive	splash10-001i-2400090000-c35053c3805935932407	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Euglobal IVa 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 - Euglobal IVa 10V, Positive-QTOF	splash10-0a4i-0020900000-6df94a6be302bb301db2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IVa 20V, Positive-QTOF	splash10-0a4r-4053900000-3c1d47ed2e5a0587f258	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IVa 40V, Positive-QTOF	splash10-1009-9342200000-3df50008cdc79c09482a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IVa 10V, Negative-QTOF	splash10-0udi-0000900000-1f326c781a0d0ebc2cc4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IVa 20V, Negative-QTOF	splash10-0udi-0000900000-11bf6179c10a0bf41ba8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IVa 40V, Negative-QTOF	splash10-02cl-3249700000-ad1325ef396b7bf73e7d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IVa 10V, Positive-QTOF	splash10-0a4i-0001900000-cb111fe5f8e419e81be0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IVa 20V, Positive-QTOF	splash10-0bt9-0011900000-ae95e0e948dd2fd0b70f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IVa 40V, Positive-QTOF	splash10-0gvo-5439500000-5bea6f4371d01557a2c1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IVa 10V, Negative-QTOF	splash10-0udi-0000900000-0db53eae8610a0e47ec3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IVa 20V, Negative-QTOF	splash10-0udi-0000900000-af4793f0397f2a7fe3fb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IVa 40V, Negative-QTOF	splash10-0f83-4097800000-dfc45b1499122dfcd997	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001336

KNApSAcK ID

Not Available

Chemspider ID

35013119

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

87947

PDB ID

Not Available

ChEBI ID

175628

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 Euglobal IVa (HMDB0030035)

MOL for HMDB0030035 (Euglobal IVa)

3D MOL for HMDB0030035 (Euglobal IVa)

3D SDF for HMDB0030035 (Euglobal IVa)

3D-SDF for HMDB0030035 (Euglobal IVa)

PDB for HMDB0030035 (Euglobal IVa)

3D PDB for HMDB0030035 (Euglobal IVa)

SMILES for HMDB0030035 (Euglobal IVa)

INCHI for HMDB0030035 (Euglobal IVa)

Structure for HMDB0030035 (Euglobal IVa)

3D Structure for HMDB0030035 (Euglobal IVa)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra