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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:58:12 UTC

Update Date

2022-03-07 02:56:58 UTC

HMDB ID

HMDB0041300

Secondary Accession Numbers

HMDB41300

Metabolite Identification

Common Name

PRE

Description

PRE belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review a small amount of articles have been published on PRE.

Structure

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


  Mrv0541 05061312332D          

 68 73  0  0  0  0            999 V2000
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6734   -3.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1884  -13.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8872  -11.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8353   -5.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4999  -11.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0108   -5.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6754  -11.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8489   -3.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5757  -13.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3224   -3.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8374  -13.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0970   -5.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7117  -11.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2226   -6.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9371  -10.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8096  -10.0715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3981   -6.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9008  -11.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6235   -5.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2383  -11.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 15  1  2  0  0  0  0
 15  2  1  0  0  0  0
 15  5  1  0  0  0  0
 16  3  2  0  0  0  0
 16  4  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  1  0  0  0  0
 30 23  2  0  0  0  0
 30 26  1  0  0  0  0
 31 24  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  2  0  0  0  0
 38 26  2  0  0  0  0
 39 27  2  0  0  0  0
 40 34  1  0  0  0  0
 41 35  1  0  0  0  0
 42 25  1  0  0  0  0
 43 36  1  0  0  0  0
 43 38  1  0  0  0  0
 43 40  1  0  0  0  0
 44 37  1  0  0  0  0
 44 39  1  0  0  0  0
 44 41  1  0  0  0  0
 45 13  1  0  0  0  0
 46 14  1  0  0  0  0
 47 17  1  0  0  0  0
 48 18  1  0  0  0  0
 49 19  2  0  0  0  0
 50 20  2  0  0  0  0
 51 28  1  0  0  0  0
 52 29  1  0  0  0  0
 53 30  1  0  0  0  0
 54 31  2  0  0  0  0
 55 32  1  0  0  0  0
 56 33  1  0  0  0  0
 57 34  1  0  0  0  0
 58 35  1  0  0  0  0
 59 36  2  0  0  0  0
 60 37  1  0  0  0  0
 61 38  1  0  0  0  0
 62 39  1  0  0  0  0
 63 42  2  0  0  0  0
 64 42  1  0  0  0  0
 65 43  1  0  0  0  0
 66 44  1  0  0  0  0
 67 21  1  0  0  0  0
 67 40  1  0  0  0  0
 68 22  1  0  0  0  0
 68 41  1  0  0  0  0
M  END

HMDB0041300
     RDKit          3D
PRE
112117  0  0  0  0  0  0  0  0999 V2000
   -3.5001    1.3859    1.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354    0.6015    1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973    0.2493    2.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114    0.6337    4.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220    1.4331    4.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050    2.3754    5.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879    3.1120    6.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195    2.9915    5.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1779    3.7660    6.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033    2.0689    4.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338    1.3061    4.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287    0.0835    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598   -0.7642    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159   -1.2578    1.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   -1.2642   -1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361   -2.2138   -1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157   -2.6546   -2.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656   -2.1897   -3.7037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665   -3.6209   -3.4084 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -1.5700   -1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242   -2.0944   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7726   -3.2918    0.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   -1.5069    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961   -2.4074   -0.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261   -1.5073    1.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540   -2.7328    2.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186   -2.7317    3.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1816   -3.8134    4.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0348   -3.8585    5.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146   -1.4342    3.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2545   -1.0328    3.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945   -0.3000    3.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419    0.8423    3.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -0.5302    2.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396   -1.1400    2.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677   -0.2304   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    0.4591   -0.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    0.3604   -1.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    1.6673   -1.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082    2.0971   -1.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746    2.3859   -2.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074    3.5093   -3.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4438    3.8246   -3.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4921    4.6947   -2.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036    6.0505   -2.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    6.8969   -2.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334    6.5421   -2.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0049    5.6902   -3.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -0.2788   -1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    0.1808   -2.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466   -0.8737   -2.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511   -1.3021   -3.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087    0.0733   -2.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496    1.1146   -3.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1296   -0.6417   -2.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5320   -1.6806   -1.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1455   -2.6642   -2.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9724   -3.6037   -1.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5509   -4.5492   -2.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9538   -2.0475   -3.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0118   -2.8963   -4.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2659   -0.6621   -2.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2218    0.2256   -3.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5138    1.3468   -2.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315    0.6100   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281    1.5662   -0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665   -0.3863    2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958    0.2695    4.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587    2.5165    5.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867    3.8249    6.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9023    4.4198    6.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5563    1.9825    4.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8848    0.5476    3.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312   -2.2361    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -3.0841   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949   -4.5153   -2.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654   -3.3109    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043   -2.5733   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9246   -1.2075    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976   -3.1305    2.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260   -3.6339    4.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136   -4.7934    3.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9470   -3.5419    5.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930   -1.6207    5.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7991   -1.8571    3.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626   -0.0523    4.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5144    0.9672    3.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661    0.3919    1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
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 66112  1  0
M  END


  Mrv0541 05061312332D          

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M  END
> <DATABASE_ID>
HMDB0041300

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(C(O)C(O)C1O)C1(O)C(O)=C(C(C(O)=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(=O)C(C(=O)\C=C/C3=CC=C(O)C=C3)=C2O)C(=O)C(C(=O)\C=C/C2=CC=C(O)C=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H44O24/c45-13-21-28(51)32(55)34(57)40(67-21)43(65)36(59)23(19(49)11-5-15-1-7-17(47)8-2-15)30(53)26(38(43)61)25(42(63)64)27-31(54)24(20(50)12-6-16-3-9-18(48)10-4-16)37(60)44(66,39(27)62)41-35(58)33(56)29(52)22(14-46)68-41/h1-12,21-22,25,28-29,32-35,40-41,45-48,51-53,55-58,60-62,65-66H,13-14H2,(H,63,64)/b11-5-,12-6-

> <INCHI_KEY>
ITBPOPSLMGJTQH-CBIKUMSCSA-N

> <FORMULA>
C44H44O24

> <MOLECULAR_WEIGHT>
956.8058

> <EXACT_MASS>
956.222252336

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
89.31487997245532

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2,3,6-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}-2-{2,3,4-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}acetic acid

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-4.327099742333333

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.014544586865993

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.31778133322307855

> <JCHEM_PKA_STRONGEST_BASIC>
-6.752958005171705

> <JCHEM_POLAR_SURFACE_AREA>
447.7200000000001

> <JCHEM_REFRACTIVITY>
228.72470000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2,3,6-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}({2,3,4-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl})acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041300
     RDKit          3D
PRE
112117  0  0  0  0  0  0  0  0999 V2000
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    7.4805    4.2631   -2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8852    7.2521   -3.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    7.6081   -2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156    6.0780   -3.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103   -0.6944   -4.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.190  -6.989   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.152 -24.581   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.913  -8.348   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.968 -23.275   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.671 -16.170   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.671 -14.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.452  -8.402   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.507 -23.329   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.175  -9.762   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.323 -22.023   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.359 -11.068   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.600 -20.663   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.671 -11.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.820 -11.014   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.061 -20.610   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      14.651  -6.935   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      17.875 -25.941   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      26.674 -16.940   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      21.339 -16.940   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      19.268  -7.096   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      20.230 -24.689   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      17.338 -14.630   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      20.714  -9.815   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      21.862 -22.077   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      19.082 -12.428   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      20.416 -19.358   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      14.671 -10.010   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      20.178 -18.800   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      17.536 -13.699   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      14.671 -19.250   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      13.337 -18.480   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      17.543 -12.266   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      16.615 -20.610   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      16.097  -9.654   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      17.245 -21.916   0.000  0.00  0.00           O+0
CONECT    1    7   15                                                       
CONECT    2    8   15                                                       
CONECT    3    9   16                                                       
CONECT    4   10   16                                                       
CONECT    5   11   15                                                       
CONECT    6   12   16                                                       
CONECT    7    1   17                                                       
CONECT    8    2   17                                                       
CONECT    9    3   18                                                       
CONECT   10    4   18                                                       
CONECT   11    5   19                                                       
CONECT   12    6   20                                                       
CONECT   13   21   45                                                       
CONECT   14   22   46                                                       
CONECT   15    1    2    5                                                  
CONECT   16    3    4    6                                                  
CONECT   17    7    8   47                                                  
CONECT   18    9   10   48                                                  
CONECT   19   11   23   49                                                  
CONECT   20   12   24   50                                                  
CONECT   21   13   28   67                                                  
CONECT   22   14   29   68                                                  
CONECT   23   19   30   36                                                  
CONECT   24   20   31   37                                                  
CONECT   25   26   27   42                                                  
CONECT   26   25   30   38                                                  
CONECT   27   25   31   39                                                  
CONECT   28   21   32   51                                                  
CONECT   29   22   33   52                                                  
CONECT   30   23   26   53                                                  
CONECT   31   24   27   54                                                  
CONECT   32   28   34   55                                                  
CONECT   33   29   35   56                                                  
CONECT   34   32   40   57                                                  
CONECT   35   33   41   58                                                  
CONECT   36   23   43   59                                                  
CONECT   37   24   44   60                                                  
CONECT   38   26   43   61                                                  
CONECT   39   27   44   62                                                  
CONECT   40   34   43   67                                                  
CONECT   41   35   44   68                                                  
CONECT   42   25   63   64                                                  
CONECT   43   36   38   40   65                                             
CONECT   44   37   39   41   66                                             
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   28                                                            
CONECT   52   29                                                            
CONECT   53   30                                                            
CONECT   54   31                                                            
CONECT   55   32                                                            
CONECT   56   33                                                            
CONECT   57   34                                                            
CONECT   58   35                                                            
CONECT   59   36                                                            
CONECT   60   37                                                            
CONECT   61   38                                                            
CONECT   62   39                                                            
CONECT   63   42                                                            
CONECT   64   42                                                            
CONECT   65   43                                                            
CONECT   66   44                                                            
CONECT   67   21   40                                                       
CONECT   68   22   41                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  146    0
END

COMPND    HMDB0041300
HETATM    1  O1  UNL     1      -3.500   1.386   1.726  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.535   0.602   1.651  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.797   0.249   2.812  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.111   0.634   4.016  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.222   1.433   4.432  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.905   2.375   5.437  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.888   3.112   6.016  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.219   2.991   5.671  1.00  0.00           C  
HETATM    9  O2  UNL     1      -6.178   3.766   6.290  1.00  0.00           O  
HETATM   10  C8  UNL     1      -5.503   2.069   4.694  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.534   1.306   4.089  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.229   0.084   0.302  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.260  -0.764   0.050  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.416  -1.258   1.051  1.00  0.00           O  
HETATM   15  C12 UNL     1      -1.000  -1.264  -1.320  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.136  -2.214  -1.532  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.216  -2.655  -2.917  1.00  0.00           C  
HETATM   18  O4  UNL     1       1.066  -2.190  -3.704  1.00  0.00           O  
HETATM   19  O5  UNL     1      -0.666  -3.621  -3.408  1.00  0.00           O  
HETATM   20  C15 UNL     1       1.442  -1.570  -1.158  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.224  -2.094  -0.266  1.00  0.00           C  
HETATM   22  O6  UNL     1       1.773  -3.292   0.323  1.00  0.00           O  
HETATM   23  C17 UNL     1       3.499  -1.507   0.119  1.00  0.00           C  
HETATM   24  O7  UNL     1       4.496  -2.407  -0.449  1.00  0.00           O  
HETATM   25  C18 UNL     1       3.826  -1.507   1.575  1.00  0.00           C  
HETATM   26  O8  UNL     1       3.754  -2.733   2.188  1.00  0.00           O  
HETATM   27  C19 UNL     1       4.619  -2.732   3.252  1.00  0.00           C  
HETATM   28  C20 UNL     1       4.182  -3.813   4.241  1.00  0.00           C  
HETATM   29  O9  UNL     1       5.035  -3.858   5.343  1.00  0.00           O  
HETATM   30  C21 UNL     1       4.915  -1.434   3.896  1.00  0.00           C  
HETATM   31  O10 UNL     1       6.254  -1.033   3.675  1.00  0.00           O  
HETATM   32  C22 UNL     1       3.995  -0.300   3.644  1.00  0.00           C  
HETATM   33  O11 UNL     1       4.742   0.842   3.366  1.00  0.00           O  
HETATM   34  C23 UNL     1       3.099  -0.530   2.430  1.00  0.00           C  
HETATM   35  O12 UNL     1       1.940  -1.140   2.970  1.00  0.00           O  
HETATM   36  C24 UNL     1       3.768  -0.230  -0.489  1.00  0.00           C  
HETATM   37  O13 UNL     1       4.942   0.459  -0.084  1.00  0.00           O  
HETATM   38  C25 UNL     1       3.016   0.360  -1.394  1.00  0.00           C  
HETATM   39  C26 UNL     1       3.418   1.667  -1.932  1.00  0.00           C  
HETATM   40  O14 UNL     1       4.508   2.097  -1.429  1.00  0.00           O  
HETATM   41  C27 UNL     1       2.675   2.386  -2.911  1.00  0.00           C  
HETATM   42  C28 UNL     1       3.007   3.509  -3.484  1.00  0.00           C  
HETATM   43  C29 UNL     1       4.185   4.279  -3.301  1.00  0.00           C  
HETATM   44  C30 UNL     1       5.444   3.825  -3.121  1.00  0.00           C  
HETATM   45  C31 UNL     1       6.492   4.695  -2.832  1.00  0.00           C  
HETATM   46  C32 UNL     1       6.304   6.050  -2.718  1.00  0.00           C  
HETATM   47  O15 UNL     1       7.389   6.897  -2.424  1.00  0.00           O  
HETATM   48  C33 UNL     1       5.033   6.542  -2.900  1.00  0.00           C  
HETATM   49  C34 UNL     1       4.005   5.690  -3.182  1.00  0.00           C  
HETATM   50  C35 UNL     1       1.777  -0.279  -1.805  1.00  0.00           C  
HETATM   51  O16 UNL     1       0.974   0.181  -2.664  1.00  0.00           O  
HETATM   52  C36 UNL     1      -1.747  -0.874  -2.311  1.00  0.00           C  
HETATM   53  O17 UNL     1      -1.551  -1.302  -3.632  1.00  0.00           O  
HETATM   54  C37 UNL     1      -2.909   0.073  -2.170  1.00  0.00           C  
HETATM   55  O18 UNL     1      -2.650   1.115  -3.077  1.00  0.00           O  
HETATM   56  C38 UNL     1      -4.130  -0.642  -2.712  1.00  0.00           C  
HETATM   57  O19 UNL     1      -4.532  -1.681  -1.879  1.00  0.00           O  
HETATM   58  C39 UNL     1      -5.145  -2.664  -2.649  1.00  0.00           C  
HETATM   59  C40 UNL     1      -5.972  -3.604  -1.796  1.00  0.00           C  
HETATM   60  O20 UNL     1      -6.551  -4.549  -2.640  1.00  0.00           O  
HETATM   61  C41 UNL     1      -5.954  -2.047  -3.747  1.00  0.00           C  
HETATM   62  O21 UNL     1      -7.012  -2.896  -4.080  1.00  0.00           O  
HETATM   63  C42 UNL     1      -6.444  -0.665  -3.406  1.00  0.00           C  
HETATM   64  O22 UNL     1      -7.266  -0.662  -2.286  1.00  0.00           O  
HETATM   65  C43 UNL     1      -5.222   0.226  -3.204  1.00  0.00           C  
HETATM   66  O23 UNL     1      -5.514   1.347  -2.478  1.00  0.00           O  
HETATM   67  C44 UNL     1      -3.032   0.610  -0.840  1.00  0.00           C  
HETATM   68  O24 UNL     1      -3.828   1.566  -0.550  1.00  0.00           O  
HETATM   69  H1  UNL     1      -0.867  -0.386   2.752  1.00  0.00           H  
HETATM   70  H2  UNL     1      -1.396   0.270   4.819  1.00  0.00           H  
HETATM   71  H3  UNL     1      -1.859   2.516   5.756  1.00  0.00           H  
HETATM   72  H4  UNL     1      -3.587   3.825   6.785  1.00  0.00           H  
HETATM   73  H5  UNL     1      -5.902   4.420   6.995  1.00  0.00           H  
HETATM   74  H6  UNL     1      -6.556   1.983   4.430  1.00  0.00           H  
HETATM   75  H7  UNL     1      -4.885   0.548   3.378  1.00  0.00           H  
HETATM   76  H8  UNL     1      -0.531  -2.236   1.317  1.00  0.00           H  
HETATM   77  H9  UNL     1       0.012  -3.084  -0.837  1.00  0.00           H  
HETATM   78  H10 UNL     1      -0.795  -4.515  -2.981  1.00  0.00           H  
HETATM   79  H11 UNL     1       1.665  -3.311   1.322  1.00  0.00           H  
HETATM   80  H12 UNL     1       4.204  -2.573  -1.394  1.00  0.00           H  
HETATM   81  H13 UNL     1       4.925  -1.208   1.627  1.00  0.00           H  
HETATM   82  H14 UNL     1       5.598  -3.131   2.843  1.00  0.00           H  
HETATM   83  H15 UNL     1       3.126  -3.634   4.540  1.00  0.00           H  
HETATM   84  H16 UNL     1       4.214  -4.793   3.732  1.00  0.00           H  
HETATM   85  H17 UNL     1       5.947  -3.542   5.123  1.00  0.00           H  
HETATM   86  H18 UNL     1       4.893  -1.621   5.015  1.00  0.00           H  
HETATM   87  H19 UNL     1       6.799  -1.857   3.498  1.00  0.00           H  
HETATM   88  H20 UNL     1       3.363  -0.052   4.538  1.00  0.00           H  
HETATM   89  H21 UNL     1       5.514   0.967   3.939  1.00  0.00           H  
HETATM   90  H22 UNL     1       2.766   0.392   1.947  1.00  0.00           H  
HETATM   91  H23 UNL     1       2.115  -1.554   3.850  1.00  0.00           H  
HETATM   92  H24 UNL     1       5.854   0.087  -0.278  1.00  0.00           H  
HETATM   93  H25 UNL     1       1.699   1.937  -3.211  1.00  0.00           H  
HETATM   94  H26 UNL     1       2.245   3.894  -4.212  1.00  0.00           H  
HETATM   95  H27 UNL     1       5.701   2.761  -3.280  1.00  0.00           H  
HETATM   96  H28 UNL     1       7.480   4.263  -2.696  1.00  0.00           H  
HETATM   97  H29 UNL     1       7.885   7.252  -3.256  1.00  0.00           H  
HETATM   98  H30 UNL     1       4.887   7.608  -2.812  1.00  0.00           H  
HETATM   99  H31 UNL     1       3.016   6.078  -3.323  1.00  0.00           H  
HETATM  100  H32 UNL     1      -1.210  -0.694  -4.369  1.00  0.00           H  
HETATM  101  H33 UNL     1      -3.208   1.923  -2.842  1.00  0.00           H  
HETATM  102  H34 UNL     1      -3.728  -1.172  -3.643  1.00  0.00           H  
HETATM  103  H35 UNL     1      -4.313  -3.299  -3.066  1.00  0.00           H  
HETATM  104  H36 UNL     1      -6.733  -3.063  -1.192  1.00  0.00           H  
HETATM  105  H37 UNL     1      -5.265  -4.167  -1.153  1.00  0.00           H  
HETATM  106  H38 UNL     1      -7.302  -5.025  -2.231  1.00  0.00           H  
HETATM  107  H39 UNL     1      -5.313  -1.955  -4.656  1.00  0.00           H  
HETATM  108  H40 UNL     1      -6.933  -3.249  -5.001  1.00  0.00           H  
HETATM  109  H41 UNL     1      -7.037  -0.284  -4.243  1.00  0.00           H  
HETATM  110  H42 UNL     1      -6.757  -0.607  -1.442  1.00  0.00           H  
HETATM  111  H43 UNL     1      -4.970   0.590  -4.249  1.00  0.00           H  
HETATM  112  H44 UNL     1      -6.485   1.286  -2.216  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   69
CONECT    4    5   70
CONECT    5    6    6   11
CONECT    6    7   71
CONECT    7    8    8   72
CONECT    8    9   10
CONECT    9   73
CONECT   10   11   11   74
CONECT   11   75
CONECT   12   13   13   67
CONECT   13   14   15
CONECT   14   76
CONECT   15   16   52   52
CONECT   16   17   20   77
CONECT   17   18   18   19
CONECT   19   78
CONECT   20   21   21   50
CONECT   21   22   23
CONECT   22   79
CONECT   23   24   25   36
CONECT   24   80
CONECT   25   26   34   81
CONECT   26   27
CONECT   27   28   30   82
CONECT   28   29   83   84
CONECT   29   85
CONECT   30   31   32   86
CONECT   31   87
CONECT   32   33   34   88
CONECT   33   89
CONECT   34   35   90
CONECT   35   91
CONECT   36   37   38   38
CONECT   37   92
CONECT   38   39   50
CONECT   39   40   40   41
CONECT   41   42   42   93
CONECT   42   43   94
CONECT   43   44   44   49
CONECT   44   45   95
CONECT   45   46   46   96
CONECT   46   47   48
CONECT   47   97
CONECT   48   49   49   98
CONECT   49   99
CONECT   50   51   51
CONECT   52   53   54
CONECT   53  100
CONECT   54   55   56   67
CONECT   55  101
CONECT   56   57   65  102
CONECT   57   58
CONECT   58   59   61  103
CONECT   59   60  104  105
CONECT   60  106
CONECT   61   62   63  107
CONECT   62  108
CONECT   63   64   65  109
CONECT   64  110
CONECT   65   66  111
CONECT   66  112
CONECT   67   68   68
END

HMDB0041300
     RDKit          3D
PRE
112117  0  0  0  0  0  0  0  0999 V2000
   -3.5001    1.3859    1.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354    0.6015    1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973    0.2493    2.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114    0.6337    4.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220    1.4331    4.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050    2.3754    5.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879    3.1120    6.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195    2.9915    5.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1779    3.7660    6.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033    2.0689    4.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338    1.3061    4.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287    0.0835    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598   -0.7642    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159   -1.2578    1.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   -1.2642   -1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361   -2.2138   -1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157   -2.6546   -2.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656   -2.1897   -3.7037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665   -3.6209   -3.4084 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -1.5700   -1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242   -2.0944   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7726   -3.2918    0.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   -1.5069    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961   -2.4074   -0.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261   -1.5073    1.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540   -2.7328    2.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186   -2.7317    3.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1816   -3.8134    4.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0348   -3.8585    5.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146   -1.4342    3.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2545   -1.0328    3.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945   -0.3000    3.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419    0.8423    3.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -0.5302    2.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396   -1.1400    2.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677   -0.2304   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    0.4591   -0.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    0.3604   -1.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    1.6673   -1.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082    2.0971   -1.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746    2.3859   -2.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074    3.5093   -3.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    4.2790   -3.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438    3.8246   -3.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4921    4.6947   -2.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036    6.0505   -2.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    6.8969   -2.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334    6.5421   -2.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0049    5.6902   -3.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -0.2788   -1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    0.1808   -2.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466   -0.8737   -2.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511   -1.3021   -3.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087    0.0733   -2.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496    1.1146   -3.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1296   -0.6417   -2.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5320   -1.6806   -1.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1455   -2.6642   -2.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9724   -3.6037   -1.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5509   -4.5492   -2.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9538   -2.0475   -3.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0118   -2.8963   -4.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4443   -0.6648   -3.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2659   -0.6621   -2.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2218    0.2256   -3.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5138    1.3468   -2.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315    0.6100   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281    1.5662   -0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665   -0.3863    2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958    0.2695    4.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587    2.5165    5.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867    3.8249    6.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9023    4.4198    6.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5563    1.9825    4.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8848    0.5476    3.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312   -2.2361    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -3.0841   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949   -4.5153   -2.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654   -3.3109    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043   -2.5733   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9246   -1.2075    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976   -3.1305    2.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260   -3.6339    4.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136   -4.7934    3.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9470   -3.5419    5.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930   -1.6207    5.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7991   -1.8571    3.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626   -0.0523    4.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5144    0.9672    3.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661    0.3919    1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151   -1.5543    3.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8538    0.0873   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995    1.9368   -3.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450    3.8942   -4.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7011    2.7612   -3.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4805    4.2631   -2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8852    7.2521   -3.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    7.6081   -2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156    6.0780   -3.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103   -0.6944   -4.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084    1.9231   -2.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276   -1.1716   -3.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3134   -3.2994   -3.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7328   -3.0627   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2648   -4.1671   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3024   -5.0248   -2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3128   -1.9551   -4.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9328   -3.2493   -5.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0369   -0.2838   -4.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7573   -0.6067   -1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9698    0.5902   -4.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4853    1.2862   -2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
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  8  9  1  0
  8 10  1  0
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  2 12  1  0
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 66112  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-{2,3,6-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}-2-{2,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}acetate	HMDB

Chemical Formula

C₄₄H₄₄O₂₄

Average Molecular Weight

956.8058

Monoisotopic Molecular Weight

956.222252336

IUPAC Name

2-{2,3,6-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}-2-{2,3,4-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}acetic acid

Traditional Name

{2,3,6-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}({2,3,4-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl})acetic acid

CAS Registry Number

160564-02-3

SMILES

OCC1OC(C(O)C(O)C1O)C1(O)C(O)=C(C(C(O)=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(=O)C(C(=O)\C=C/C3=CC=C(O)C=C3)=C2O)C(=O)C(C(=O)\C=C/C2=CC=C(O)C=C2)=C1O

InChI Identifier

InChI=1S/C44H44O24/c45-13-21-28(51)32(55)34(57)40(67-21)43(65)36(59)23(19(49)11-5-15-1-7-17(47)8-2-15)30(53)26(38(43)61)25(42(63)64)27-31(54)24(20(50)12-6-16-3-9-18(48)10-4-16)37(60)44(66,39(27)62)41-35(58)33(56)29(52)22(14-46)68-41/h1-12,21-22,25,28-29,32-35,40-41,45-48,51-53,55-58,60-62,65-66H,13-14H2,(H,63,64)/b11-5-,12-6-

InChI Key

ITBPOPSLMGJTQH-CBIKUMSCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Hydroxycinnamic acid or derivatives
C-glycosyl compound
Glycosyl compound
Monoterpenoid
Aromatic monoterpenoid
Monocyclic monoterpenoid
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monosaccharide
Oxane
Acyloin
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Alpha,beta-unsaturated ketone
Acryloyl-group
Enone
Tertiary alcohol
Cyclic ketone
Secondary alcohol
Ketone
Polyol
Monocarboxylic acid or derivatives
Oxacycle
Ether
Organoheterocyclic compound
Enol
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041300)

Cellular substructure

Extracellular (HMDB: HMDB0041300)
Cytoplasm (HMDB: HMDB0041300)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041300)

Source

Endogenous

Endogenous (HMDB: HMDB0041300)

Plant

Plant (HMDB: HMDB0041300)

Animal

Animal (HMDB: HMDB0041300)

Exogenous

Food

Food (HMDB: HMDB0041300)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041300)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041300)

Cellular process

Cell signaling (HMDB: HMDB0041300)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041300)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041300)

Nutrient

Nutrient (HMDB: HMDB0041300)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041300)

Emulsifier (HMDB: HMDB0041300)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	300 °C	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	0.43 g/L	ALOGPS
logP	-0.41	ALOGPS
logP	-4.3	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-0.32	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	447.72 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	228.72 m³·mol⁻¹	ChemAxon
Polarizability	89.31 Å³	ChemAxon
Number of Rings	6	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]+	296.561	30932474
DeepCCS	[M-H]-	294.838	30932474
DeepCCS	[M-2H]-	328.871	30932474
DeepCCS	[M+Na]+	302.891	30932474
AllCCS	[M+H]+	290.4	32859911
AllCCS	[M+H-H2O]+	290.6	32859911
AllCCS	[M+NH4]+	290.2	32859911
AllCCS	[M+Na]+	290.1	32859911
AllCCS	[M-H]-	304.5	32859911
AllCCS	[M+Na-2H]-	310.1	32859911
AllCCS	[M+HCOO]-	316.4	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PRE 10V, Positive-QTOF	splash10-052r-0100000219-2cca090cf84c41e8cee5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PRE 20V, Positive-QTOF	splash10-03dr-0700410149-3ac695089e5cdf0784c0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PRE 40V, Positive-QTOF	splash10-0abj-0303312893-aa43937b3ba8885ddb05	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PRE 10V, Negative-QTOF	splash10-056u-0100005819-134bade71e1323c4681e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PRE 20V, Negative-QTOF	splash10-03k9-3900100134-fd0d6d0522c85f18494f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PRE 40V, Negative-QTOF	splash10-03ec-5900000010-7fd84b8f6d5dd7c8251b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PRE 10V, Negative-QTOF	splash10-0a4l-0000000498-50fe7a101036172a1fa9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PRE 20V, Negative-QTOF	splash10-05fu-2200000393-ff20ca7982fb353f225e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PRE 40V, Negative-QTOF	splash10-000i-0293400111-43da0d6faf9047e88fa0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PRE 10V, Positive-QTOF	splash10-0a4s-0400000009-685fe41b83f91ed98f1e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PRE 20V, Positive-QTOF	splash10-0a4r-6400001298-4589bc892831a45e4e7c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PRE 40V, Positive-QTOF	splash10-08g0-9400001155-20c33203e4a55b7c8a5b	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB021217

KNApSAcK ID

C00057122

Chemspider ID

35015147

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pre

METLIN ID

Not Available

PubChem Compound

Not Available

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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Showing metabocard for PRE (HMDB0041300)

MOL for HMDB0041300 (PRE)

3D MOL for HMDB0041300 (PRE)

3D SDF for HMDB0041300 (PRE)

3D-SDF for HMDB0041300 (PRE)

PDB for HMDB0041300 (PRE)

3D PDB for HMDB0041300 (PRE)

SMILES for HMDB0041300 (PRE)

INCHI for HMDB0041300 (PRE)

Structure for HMDB0041300 (PRE)

3D Structure for HMDB0041300 (PRE)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra