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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:17 UTC

Update Date

2022-03-07 02:53:33 UTC

HMDB ID

HMDB0033021

Secondary Accession Numbers

HMDB33021

Metabolite Identification

Common Name

Pelargonidin 3-O-[4-Hydroxy-3-methoxy-E-cinnamoyl-(->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 5-O-b-D-glucopyranoside

Description

Pelargonidin 3-O-[4-Hydroxy-3-methoxy-E-cinnamoyl-(->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 5-O-b-D-glucopyranoside belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Pelargonidin 3-O-[4-Hydroxy-3-methoxy-E-cinnamoyl-(->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 5-O-b-D-glucopyranoside.

Structure

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


  Mrv0541 02241209022D          

 65 71  0  0  0  0            999 V2000
   -0.0007   -4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -5.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -3.9188    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5731   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7152    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7152    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1452    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1452    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8590    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4304   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4304   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1454    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1454   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8590   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1452    5.1564    0.0000 C   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  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 54  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 41  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 52  1  0  0  0  0
 49 50  1  0  0  0  0
 49 53  1  0  0  0  0
 50 51  2  0  0  0  0
 52 65  1  0  0  0  0
 54 55  1  0  0  0  0
 54 59  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 63  1  0  0  0  0
 57 58  1  0  0  0  0
 57 62  1  0  0  0  0
 58 59  1  0  0  0  0
 58 61  1  0  0  0  0
 59 60  1  0  0  0  0
 63 64  1  0  0  0  0
M  CHG  1   9   1
M  END

HMDB0033021
     RDKit          3D
Pelargonidin 3-O-[4-Hydroxy-3-methoxy-E-cinnamoyl-(->4)-a-L-rhamnopyranosyl-(...
114120  0  0  0  0  0  0  0  0999 V2000
   14.2394   -1.5179   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0354   -0.3903    0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8247    0.2080    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6882   -0.3927   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4522    0.1041    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148   -0.4110   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2089   -1.4173   -1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9204   -1.9034   -1.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9640   -2.8749   -2.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7148   -1.3956   -1.4744 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292   -1.7725   -1.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6723   -0.6280   -2.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2169   -0.8979   -3.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307   -0.1468   -1.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -0.7122   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2423   -0.3139    0.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101   -0.0384    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182    0.5616    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192   -0.3287   -0.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792    0.0424   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -0.2515    0.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8629   -0.3052    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9724    0.2827    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2272    0.2463    1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3012    0.8202    0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4229    1.4239   -0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1029    1.8982   -1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8408    1.1001   -2.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1732    1.3354   -2.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8328    0.0198   -2.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5347   -1.0151   -2.9479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7538    2.4205   -1.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9080    2.8679   -2.5468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8906    3.6052   -1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8355    3.9675   -0.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5011    3.3382   -2.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4716    3.3871   -3.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5036    0.7180    1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5723    0.1034    2.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7559    0.0253    3.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4097   -0.4341    3.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2185   -0.3827    2.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2098   -0.9250    3.0029 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.9890   -0.9401    2.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782   -1.6375    3.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953   -1.8967    2.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339   -2.6537    3.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356   -3.2612    4.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221   -4.0270    5.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280   -3.0160    5.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079   -2.2353    4.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177    1.4960   -0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290    1.8754   -1.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014    2.4556    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899    2.4401    1.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810    1.9584    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    2.1333   -1.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432   -2.2484   -0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521   -2.6491   -1.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079   -2.5832   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325   -3.9766   -1.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4058    1.2646    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5034    1.8442    1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7795    1.2994    1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8662    1.9403    1.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4091   -1.1615   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2121   -2.0024   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4648   -2.3010   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8183   -1.2819   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2574    0.0423   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1294   -1.8722   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6613   -2.5539   -2.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968    0.2447   -2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1723   -2.0100   -4.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228   -0.4935   -4.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361   -0.5065   -4.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910   -0.6425    0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704   -0.8690    1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8928    0.7080    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164    0.6570    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202   -0.4702   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9532    0.7597   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0663    1.8032   -2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5239    1.4085   -3.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8720    0.2312   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3486   -0.1245   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5106   -1.8489   -2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1659    2.0160   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3073    2.0406   -2.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2961    4.4988   -2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60110  1  0
 61111  1  0
 62112  1  0
 63113  1  0
 65114  1  0
M  CHG  1  43   1
M  END


  Mrv0541 02241209022D          

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M  CHG  1   9   1
M  END
> <DATABASE_ID>
HMDB0033021

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC2C(C)OC(OCC3OC(OC4=CC5=C(C=C(O)C=C5OC5OC(CO)C(O)C(O)C5O)[O+]=C4C4=CC=C(O)C=C4)C(O)C(O)C3O)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H48O22/c1-17-39(65-30(48)10-4-18-3-9-23(47)26(11-18)57-2)35(53)38(56)41(59-17)58-16-29-32(50)34(52)37(55)43(64-29)62-27-14-22-24(60-40(27)19-5-7-20(45)8-6-19)12-21(46)13-25(22)61-42-36(54)33(51)31(49)28(15-44)63-42/h3-14,17,28-29,31-39,41-44,49-56H,15-16H2,1-2H3,(H2-,45,46,47,48)/p+1

> <INCHI_KEY>
DLPFHSHPTWWBRJ-UHFFFAOYSA-O

> <FORMULA>
C43H49O22

> <MOLECULAR_WEIGHT>
917.836

> <EXACT_MASS>
917.271548252

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
89.47123040074655

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(6-{[(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
0.13799999999999835

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.356557451911792

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.659734174409476

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789575975638327

> <JCHEM_POLAR_SURFACE_AREA>
346.81000000000006

> <JCHEM_REFRACTIVITY>
225.3024

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(6-{[(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033021
     RDKit          3D
Pelargonidin 3-O-[4-Hydroxy-3-methoxy-E-cinnamoyl-(->4)-a-L-rhamnopyranosyl-(...
114120  0  0  0  0  0  0  0  0999 V2000
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   -1.6899    2.4401    1.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1910   -0.6425    0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704   -0.8690    1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8928    0.7080    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164    0.6570    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202   -0.4702   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9532    0.7597   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0663    1.8032   -2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5239    1.4085   -3.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8720    0.2312   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3486   -0.1245   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5106   -1.8489   -2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3073    2.0406   -2.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2961    4.4988   -2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9067    3.8922    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7786    4.0156   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2150    2.5076   -3.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4223    1.1431    1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4262   -0.9360    4.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725   -1.4298    1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850   -2.8230    3.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -4.4853    6.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767   -3.4792    6.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4166   -2.1008    4.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225    1.4032   -1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460    1.1635   -2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    3.4483   -0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806    3.0194    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    2.5910    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078    1.5663   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214   -2.7777    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873   -2.0448   -2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2665   -2.3146    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3441   -4.1501   -1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4156    1.6677    1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4243    2.7328    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7128    2.7828    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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 60110  1  0
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 63113  1  0
 65114  1  0
M  CHG  1  43   1
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      -0.001  -8.855   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.333  -9.625   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.668  -8.855   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.668  -7.315   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.333  -6.545   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.001  -7.315   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.333  -9.625   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.000  -6.545   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.335  -7.315   0.000  0.00  0.00           O+1
HETATM   10  C   UNK     0      -6.670  -6.545   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.670  -5.005   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -4.235   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.000  -5.005   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002  -7.315   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.337  -6.545   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.337  -5.005   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002  -4.235   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.668  -4.235   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -8.002  -2.695   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -10.671  -7.315   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.668  -2.695   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.333  -1.925   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.333  -0.385   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.668   0.385   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.000  -0.385   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.000  -1.925   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.335  -2.695   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.335   0.385   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.668   1.925   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.001   0.385   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.001   1.925   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.333   2.695   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.668   1.925   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.000   2.695   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.000   4.235   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.668   5.005   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.333   4.235   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.001   5.005   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.668   6.545   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.335   5.005   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.335   1.925   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.667   4.235   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.667   2.695   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.002   5.005   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.336   4.235   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.668   5.005   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.668   6.545   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.003   7.315   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.338   6.545   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.338   5.005   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.003   4.235   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      12.003   8.855   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      14.670   7.315   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -9.337  -1.925   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -10.671  -2.695   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -12.003  -1.925   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -12.003  -0.385   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -10.671   0.385   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -9.337  -0.385   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -8.002   0.385   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -10.671   1.925   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -13.338   0.385   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0     -13.338  -2.695   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0     -14.670  -1.925   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      13.338   9.625   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    1                                                            
CONECT    8    4    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13    8   12   18                                                  
CONECT   14   10   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   11   16   19                                                  
CONECT   18   13   21                                                       
CONECT   19   17   54                                                       
CONECT   20   15                                                            
CONECT   21   18   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   28                                                  
CONECT   26   21   25   27                                                  
CONECT   27   26                                                            
CONECT   28   25                                                            
CONECT   29   24                                                            
CONECT   30   23   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   32   36   38                                                  
CONECT   38   37                                                            
CONECT   39   36                                                            
CONECT   40   35   42                                                       
CONECT   41   34                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   52                                                  
CONECT   49   48   50   53                                                  
CONECT   50   49   51                                                       
CONECT   51   46   50                                                       
CONECT   52   48   65                                                       
CONECT   53   49                                                            
CONECT   54   19   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   63                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59   61                                                  
CONECT   59   54   58   60                                                  
CONECT   60   59                                                            
CONECT   61   58                                                            
CONECT   62   57                                                            
CONECT   63   56   64                                                       
CONECT   64   63                                                            
CONECT   65   52                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

COMPND    HMDB0033021
HETATM    1  C1  UNL     1      14.239  -1.518  -0.724  1.00  0.00           C  
HETATM    2  O1  UNL     1      14.035  -0.390   0.047  1.00  0.00           O  
HETATM    3  C2  UNL     1      12.825   0.208   0.355  1.00  0.00           C  
HETATM    4  C3  UNL     1      11.688  -0.393  -0.189  1.00  0.00           C  
HETATM    5  C4  UNL     1      10.452   0.104   0.045  1.00  0.00           C  
HETATM    6  C5  UNL     1       9.215  -0.411  -0.484  1.00  0.00           C  
HETATM    7  C6  UNL     1       9.209  -1.417  -1.329  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.920  -1.903  -1.844  1.00  0.00           C  
HETATM    9  O2  UNL     1       7.964  -2.875  -2.701  1.00  0.00           O  
HETATM   10  O3  UNL     1       6.715  -1.396  -1.474  1.00  0.00           O  
HETATM   11  C8  UNL     1       5.429  -1.773  -1.925  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.672  -0.628  -2.448  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.217  -0.898  -3.855  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.631  -0.147  -1.709  1.00  0.00           O  
HETATM   15  C11 UNL     1       3.318  -0.712  -0.567  1.00  0.00           C  
HETATM   16  O5  UNL     1       2.242  -0.314   0.096  1.00  0.00           O  
HETATM   17  C12 UNL     1       1.510  -0.038   0.970  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.118   0.562   0.648  1.00  0.00           C  
HETATM   19  O6  UNL     1      -0.519  -0.329  -0.194  1.00  0.00           O  
HETATM   20  C14 UNL     1      -1.879   0.042  -0.376  1.00  0.00           C  
HETATM   21  O7  UNL     1      -2.678  -0.252   0.655  1.00  0.00           O  
HETATM   22  C15 UNL     1      -3.863  -0.305   1.231  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.972   0.283   0.614  1.00  0.00           C  
HETATM   24  C17 UNL     1      -6.227   0.246   1.251  1.00  0.00           C  
HETATM   25  C18 UNL     1      -7.301   0.820   0.645  1.00  0.00           C  
HETATM   26  O8  UNL     1      -7.423   1.424  -0.521  1.00  0.00           O  
HETATM   27  C19 UNL     1      -7.103   1.898  -1.693  1.00  0.00           C  
HETATM   28  O9  UNL     1      -7.841   1.100  -2.671  1.00  0.00           O  
HETATM   29  C20 UNL     1      -9.173   1.335  -2.642  1.00  0.00           C  
HETATM   30  C21 UNL     1      -9.833   0.020  -2.079  1.00  0.00           C  
HETATM   31  O10 UNL     1      -9.535  -1.015  -2.948  1.00  0.00           O  
HETATM   32  C22 UNL     1      -9.754   2.421  -1.825  1.00  0.00           C  
HETATM   33  O11 UNL     1     -10.908   2.868  -2.547  1.00  0.00           O  
HETATM   34  C23 UNL     1      -8.891   3.605  -1.541  1.00  0.00           C  
HETATM   35  O12 UNL     1      -8.836   3.967  -0.186  1.00  0.00           O  
HETATM   36  C24 UNL     1      -7.501   3.338  -2.051  1.00  0.00           C  
HETATM   37  O13 UNL     1      -7.472   3.387  -3.460  1.00  0.00           O  
HETATM   38  C25 UNL     1      -8.504   0.718   1.428  1.00  0.00           C  
HETATM   39  C26 UNL     1      -8.572   0.103   2.647  1.00  0.00           C  
HETATM   40  O14 UNL     1      -9.756   0.025   3.376  1.00  0.00           O  
HETATM   41  C27 UNL     1      -7.410  -0.434   3.126  1.00  0.00           C  
HETATM   42  C28 UNL     1      -6.219  -0.383   2.453  1.00  0.00           C  
HETATM   43  O15 UNL     1      -5.210  -0.925   3.003  1.00  0.00           O1+
HETATM   44  C29 UNL     1      -3.989  -0.940   2.461  1.00  0.00           C  
HETATM   45  C30 UNL     1      -2.978  -1.638   3.231  1.00  0.00           C  
HETATM   46  C31 UNL     1      -1.695  -1.897   2.900  1.00  0.00           C  
HETATM   47  C32 UNL     1      -0.834  -2.654   3.608  1.00  0.00           C  
HETATM   48  C33 UNL     1      -1.236  -3.261   4.815  1.00  0.00           C  
HETATM   49  O16 UNL     1      -0.322  -4.027   5.496  1.00  0.00           O  
HETATM   50  C34 UNL     1      -2.528  -3.016   5.181  1.00  0.00           C  
HETATM   51  C35 UNL     1      -3.408  -2.235   4.446  1.00  0.00           C  
HETATM   52  C36 UNL     1      -1.818   1.496  -0.881  1.00  0.00           C  
HETATM   53  O17 UNL     1      -2.929   1.875  -1.552  1.00  0.00           O  
HETATM   54  C37 UNL     1      -1.201   2.456   0.062  1.00  0.00           C  
HETATM   55  O18 UNL     1      -1.690   2.440   1.348  1.00  0.00           O  
HETATM   56  C38 UNL     1       0.281   1.958   0.179  1.00  0.00           C  
HETATM   57  O19 UNL     1       0.825   2.133  -1.057  1.00  0.00           O  
HETATM   58  C39 UNL     1       3.343  -2.248  -0.778  1.00  0.00           C  
HETATM   59  O20 UNL     1       2.752  -2.649  -1.948  1.00  0.00           O  
HETATM   60  C40 UNL     1       4.808  -2.583  -0.831  1.00  0.00           C  
HETATM   61  O21 UNL     1       4.932  -3.977  -1.041  1.00  0.00           O  
HETATM   62  C41 UNL     1      10.406   1.265   0.872  1.00  0.00           C  
HETATM   63  C42 UNL     1      11.503   1.844   1.391  1.00  0.00           C  
HETATM   64  C43 UNL     1      12.780   1.299   1.132  1.00  0.00           C  
HETATM   65  O22 UNL     1      13.866   1.940   1.709  1.00  0.00           O  
HETATM   66  H1  UNL     1      14.409  -1.161  -1.774  1.00  0.00           H  
HETATM   67  H2  UNL     1      15.212  -2.002  -0.409  1.00  0.00           H  
HETATM   68  H3  UNL     1      13.465  -2.301  -0.641  1.00  0.00           H  
HETATM   69  H4  UNL     1      11.818  -1.282  -0.792  1.00  0.00           H  
HETATM   70  H5  UNL     1       8.257   0.042  -0.227  1.00  0.00           H  
HETATM   71  H6  UNL     1      10.129  -1.872  -1.642  1.00  0.00           H  
HETATM   72  H7  UNL     1       5.661  -2.554  -2.723  1.00  0.00           H  
HETATM   73  H8  UNL     1       5.397   0.245  -2.512  1.00  0.00           H  
HETATM   74  H9  UNL     1       4.172  -2.010  -4.086  1.00  0.00           H  
HETATM   75  H10 UNL     1       4.923  -0.494  -4.626  1.00  0.00           H  
HETATM   76  H11 UNL     1       3.236  -0.506  -4.124  1.00  0.00           H  
HETATM   77  H12 UNL     1       4.191  -0.643   0.190  1.00  0.00           H  
HETATM   78  H13 UNL     1       1.170  -0.869   1.740  1.00  0.00           H  
HETATM   79  H14 UNL     1       1.893   0.708   1.764  1.00  0.00           H  
HETATM   80  H15 UNL     1      -0.416   0.657   1.648  1.00  0.00           H  
HETATM   81  H16 UNL     1      -2.220  -0.470  -1.298  1.00  0.00           H  
HETATM   82  H17 UNL     1      -4.953   0.760  -0.328  1.00  0.00           H  
HETATM   83  H18 UNL     1      -6.066   1.803  -2.070  1.00  0.00           H  
HETATM   84  H19 UNL     1      -9.524   1.409  -3.711  1.00  0.00           H  
HETATM   85  H20 UNL     1     -10.872   0.231  -1.906  1.00  0.00           H  
HETATM   86  H21 UNL     1      -9.349  -0.124  -1.107  1.00  0.00           H  
HETATM   87  H22 UNL     1      -9.511  -1.849  -2.445  1.00  0.00           H  
HETATM   88  H23 UNL     1     -10.166   2.016  -0.862  1.00  0.00           H  
HETATM   89  H24 UNL     1     -11.307   2.041  -2.886  1.00  0.00           H  
HETATM   90  H25 UNL     1      -9.296   4.499  -2.085  1.00  0.00           H  
HETATM   91  H26 UNL     1      -7.907   3.892   0.149  1.00  0.00           H  
HETATM   92  H27 UNL     1      -6.779   4.016  -1.643  1.00  0.00           H  
HETATM   93  H28 UNL     1      -7.215   2.508  -3.839  1.00  0.00           H  
HETATM   94  H29 UNL     1      -9.422   1.143   1.041  1.00  0.00           H  
HETATM   95  H30 UNL     1     -10.011   0.732   4.048  1.00  0.00           H  
HETATM   96  H31 UNL     1      -7.426  -0.936   4.096  1.00  0.00           H  
HETATM   97  H32 UNL     1      -1.372  -1.430   1.955  1.00  0.00           H  
HETATM   98  H33 UNL     1       0.185  -2.823   3.273  1.00  0.00           H  
HETATM   99  H34 UNL     1      -0.516  -4.485   6.346  1.00  0.00           H  
HETATM  100  H35 UNL     1      -2.877  -3.479   6.122  1.00  0.00           H  
HETATM  101  H36 UNL     1      -4.417  -2.101   4.807  1.00  0.00           H  
HETATM  102  H37 UNL     1      -1.022   1.403  -1.730  1.00  0.00           H  
HETATM  103  H38 UNL     1      -3.146   1.164  -2.248  1.00  0.00           H  
HETATM  104  H39 UNL     1      -1.121   3.448  -0.378  1.00  0.00           H  
HETATM  105  H40 UNL     1      -2.481   3.019   1.513  1.00  0.00           H  
HETATM  106  H41 UNL     1       0.702   2.591   0.991  1.00  0.00           H  
HETATM  107  H42 UNL     1       1.608   1.566  -1.269  1.00  0.00           H  
HETATM  108  H43 UNL     1       2.921  -2.778   0.110  1.00  0.00           H  
HETATM  109  H44 UNL     1       1.987  -2.045  -2.135  1.00  0.00           H  
HETATM  110  H45 UNL     1       5.266  -2.315   0.149  1.00  0.00           H  
HETATM  111  H46 UNL     1       5.344  -4.150  -1.943  1.00  0.00           H  
HETATM  112  H47 UNL     1       9.416   1.668   1.030  1.00  0.00           H  
HETATM  113  H48 UNL     1      11.424   2.733   2.007  1.00  0.00           H  
HETATM  114  H49 UNL     1      13.713   2.783   2.235  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3
CONECT    3    4    4   64
CONECT    4    5   69
CONECT    5    6   62   62
CONECT    6    7    7   70
CONECT    7    8   71
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   60   72
CONECT   12   13   14   73
CONECT   13   74   75   76
CONECT   14   15
CONECT   15   16   58   77
CONECT   16   17
CONECT   17   18   78   79
CONECT   18   19   56   80
CONECT   19   20
CONECT   20   21   52   81
CONECT   21   22
CONECT   22   23   23   44
CONECT   23   24   82
CONECT   24   25   25   42
CONECT   25   26   38
CONECT   26   27
CONECT   27   28   36   83
CONECT   28   29
CONECT   29   30   32   84
CONECT   30   31   85   86
CONECT   31   87
CONECT   32   33   34   88
CONECT   33   89
CONECT   34   35   36   90
CONECT   35   91
CONECT   36   37   92
CONECT   37   93
CONECT   38   39   39   94
CONECT   39   40   41
CONECT   40   95
CONECT   41   42   42   96
CONECT   42   43
CONECT   43   44   44
CONECT   44   45
CONECT   45   46   46   51
CONECT   46   47   97
CONECT   47   48   48   98
CONECT   48   49   50
CONECT   49   99
CONECT   50   51   51  100
CONECT   51  101
CONECT   52   53   54  102
CONECT   53  103
CONECT   54   55   56  104
CONECT   55  105
CONECT   56   57  106
CONECT   57  107
CONECT   58   59   60  108
CONECT   59  109
CONECT   60   61  110
CONECT   61  111
CONECT   62   63  112
CONECT   63   64   64  113
CONECT   64   65
CONECT   65  114
END

HMDB0033021
     RDKit          3D
Pelargonidin 3-O-[4-Hydroxy-3-methoxy-E-cinnamoyl-(->4)-a-L-rhamnopyranosyl-(...
114120  0  0  0  0  0  0  0  0999 V2000
   14.2394   -1.5179   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0354   -0.3903    0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8247    0.2080    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6882   -0.3927   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4522    0.1041    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148   -0.4110   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2089   -1.4173   -1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9204   -1.9034   -1.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9640   -2.8749   -2.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7148   -1.3956   -1.4744 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292   -1.7725   -1.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6723   -0.6280   -2.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2169   -0.8979   -3.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307   -0.1468   -1.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -0.7122   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2423   -0.3139    0.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101   -0.0384    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182    0.5616    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192   -0.3287   -0.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792    0.0424   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -0.2515    0.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8629   -0.3052    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9724    0.2827    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2272    0.2463    1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3012    0.8202    0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4229    1.4239   -0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1029    1.8982   -1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8408    1.1001   -2.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1732    1.3354   -2.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8328    0.0198   -2.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5347   -1.0151   -2.9479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7538    2.4205   -1.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9080    2.8679   -2.5468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8906    3.6052   -1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8355    3.9675   -0.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5011    3.3382   -2.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4716    3.3871   -3.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5036    0.7180    1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5723    0.1034    2.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7559    0.0253    3.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4097   -0.4341    3.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2185   -0.3827    2.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2098   -0.9250    3.0029 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.9890   -0.9401    2.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782   -1.6375    3.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953   -1.8967    2.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339   -2.6537    3.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356   -3.2612    4.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221   -4.0270    5.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280   -3.0160    5.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079   -2.2353    4.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177    1.4960   -0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290    1.8754   -1.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014    2.4556    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899    2.4401    1.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810    1.9584    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    2.1333   -1.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432   -2.2484   -0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521   -2.6491   -1.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079   -2.5832   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325   -3.9766   -1.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4058    1.2646    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5034    1.8442    1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7795    1.2994    1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8662    1.9403    1.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4091   -1.1615   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2121   -2.0024   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4648   -2.3010   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8183   -1.2819   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2574    0.0423   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1294   -1.8722   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6613   -2.5539   -2.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968    0.2447   -2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1723   -2.0100   -4.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228   -0.4935   -4.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361   -0.5065   -4.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910   -0.6425    0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704   -0.8690    1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8928    0.7080    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164    0.6570    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202   -0.4702   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9532    0.7597   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0663    1.8032   -2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5239    1.4085   -3.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8720    0.2312   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3486   -0.1245   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5106   -1.8489   -2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1659    2.0160   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3073    2.0406   -2.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2961    4.4988   -2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9067    3.8922    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7786    4.0156   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2150    2.5076   -3.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4223    1.1431    1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0108    0.7321    4.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4262   -0.9360    4.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725   -1.4298    1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850   -2.8230    3.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -4.4853    6.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767   -3.4792    6.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4166   -2.1008    4.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225    1.4032   -1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460    1.1635   -2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    3.4483   -0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806    3.0194    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    2.5910    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078    1.5663   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214   -2.7777    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873   -2.0448   -2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2665   -2.3146    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3441   -4.1501   -1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4156    1.6677    1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4243    2.7328    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7128    2.7828    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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  8 10  1  0
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 60110  1  0
 61111  1  0
 62112  1  0
 63113  1  0
 65114  1  0
M  CHG  1  43   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4',5,7-Tetrahydroxyflavylium(1+), 8ci	HMDB
3-O-[4-Hydroxy-3-methoxy-e-cinnamoyl-(->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside], 5-O-b-D-glucopyranoside	HMDB

Chemical Formula

C₄₃H₄₉O₂₂

Average Molecular Weight

917.836

Monoisotopic Molecular Weight

917.271548252

IUPAC Name

3-[(6-{[(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OC2C(C)OC(OCC3OC(OC4=CC5=C(C=C(O)C=C5OC5OC(CO)C(O)C(O)C5O)[O+]=C4C4=CC=C(O)C=C4)C(O)C(O)C3O)C(O)C2O)=C1

InChI Identifier

InChI=1S/C43H48O22/c1-17-39(65-30(48)10-4-18-3-9-23(47)26(11-18)57-2)35(53)38(56)41(59-17)58-16-29-32(50)34(52)37(55)43(64-29)62-27-14-22-24(60-40(27)19-5-7-20(45)8-6-19)12-21(46)13-25(22)61-42-36(54)33(51)31(49)28(15-44)63-42/h3-14,17,28-29,31-39,41-44,49-56H,15-16H2,1-2H3,(H2-,45,46,47,48)/p+1

InChI Key

DLPFHSHPTWWBRJ-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
23-oxosteroid
Bile acid, alcohol, or derivatives
Steroid acid
3-oxosteroid
11-oxosteroid
15-oxosteroid
12-oxosteroid
Oxosteroid
7-oxosteroid
Steroid
Medium-chain keto acid
Gamma-keto acid
Cyclohexenone
Keto acid
Ketone
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033021)
Cytoplasm (HMDB: HMDB0033021)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033021)

Source

Exogenous

Food

Food (HMDB: HMDB0033021)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0033021)

Not Available

Nutrient (HMDB: HMDB0033021)

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	0.24 g/L	ALOGPS
logP	1.74	ALOGPS
logP	0.14	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	346.81 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	225.3 m³·mol⁻¹	ChemAxon
Polarizability	89.47 Å³	ChemAxon
Number of Rings	7	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]+	294.169	30932474
DeepCCS	[M-H]-	291.9	30932474
DeepCCS	[M-2H]-	325.408	30932474
DeepCCS	[M+Na]+	300.081	30932474
AllCCS	[M+H]+	277.9	32859911
AllCCS	[M+H-H2O]+	278.3	32859911
AllCCS	[M+NH4]+	277.4	32859911
AllCCS	[M+Na]+	277.3	32859911
AllCCS	[M-H]-	265.6	32859911
AllCCS	[M+Na-2H]-	270.9	32859911
AllCCS	[M+HCOO]-	276.6	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 - Pelargonidin 3-O-[4-Hydroxy-3-methoxy-E-cinnamoyl-(->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 5-O-b-D-glucopyranoside 10V, Positive-QTOF	splash10-014i-0100000009-9dbcc53826f6921cc357	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[4-Hydroxy-3-methoxy-E-cinnamoyl-(->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 5-O-b-D-glucopyranoside 20V, Positive-QTOF	splash10-056r-0200000009-65489b33d8dec75e51d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[4-Hydroxy-3-methoxy-E-cinnamoyl-(->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 5-O-b-D-glucopyranoside 40V, Positive-QTOF	splash10-03di-3910000001-fcba879b99b190cc7193	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[4-Hydroxy-3-methoxy-E-cinnamoyl-(->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 5-O-b-D-glucopyranoside 10V, Negative-QTOF	splash10-014i-1200000009-60bf8964e388a7995b97	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[4-Hydroxy-3-methoxy-E-cinnamoyl-(->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 5-O-b-D-glucopyranoside 20V, Negative-QTOF	splash10-00xr-3500000009-258bd85cecb0f5b29160	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[4-Hydroxy-3-methoxy-E-cinnamoyl-(->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 5-O-b-D-glucopyranoside 40V, Negative-QTOF	splash10-0596-9200000000-e9252997c59037a26387	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[4-Hydroxy-3-methoxy-E-cinnamoyl-(->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 5-O-b-D-glucopyranoside 10V, Positive-QTOF	splash10-000i-0210900233-a46857aa166ed2f6149a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[4-Hydroxy-3-methoxy-E-cinnamoyl-(->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 5-O-b-D-glucopyranoside 20V, Positive-QTOF	splash10-0ap0-0420740943-64f9f68c5119668772ab	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[4-Hydroxy-3-methoxy-E-cinnamoyl-(->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 5-O-b-D-glucopyranoside 40V, Positive-QTOF	splash10-016s-0920440110-3dae5790a73139d2879e	2021-09-23	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

FDB011013

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74976916

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Pelargonidin 3-O-[4-Hydroxy-3-methoxy-E-cinnamoyl-(->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 5-O-b-D-glucopyranoside (HMDB0033021)

MOL for HMDB0033021 (Pelargonidin 3-O-[4-Hydroxy-3-methoxy-E-cinnamoyl-(->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 5-O-b-D-glucopyranoside)

3D MOL for HMDB0033021 (Pelargonidin 3-O-[4-Hydroxy-3-methoxy-E-cinnamoyl-(->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 5-O-b-D-glucopyranoside)

3D SDF for HMDB0033021 (Pelargonidin 3-O-[4-Hydroxy-3-methoxy-E-cinnamoyl-(->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 5-O-b-D-glucopyranoside)

3D-SDF for HMDB0033021 (Pelargonidin 3-O-[4-Hydroxy-3-methoxy-E-cinnamoyl-(->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 5-O-b-D-glucopyranoside)

PDB for HMDB0033021 (Pelargonidin 3-O-[4-Hydroxy-3-methoxy-E-cinnamoyl-(->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 5-O-b-D-glucopyranoside)

3D PDB for HMDB0033021 (Pelargonidin 3-O-[4-Hydroxy-3-methoxy-E-cinnamoyl-(->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 5-O-b-D-glucopyranoside)

SMILES for HMDB0033021 (Pelargonidin 3-O-[4-Hydroxy-3-methoxy-E-cinnamoyl-(->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 5-O-b-D-glucopyranoside)

INCHI for HMDB0033021 (Pelargonidin 3-O-[4-Hydroxy-3-methoxy-E-cinnamoyl-(->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 5-O-b-D-glucopyranoside)

Structure for HMDB0033021 (Pelargonidin 3-O-[4-Hydroxy-3-methoxy-E-cinnamoyl-(->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 5-O-b-D-glucopyranoside)

3D Structure for HMDB0033021 (Pelargonidin 3-O-[4-Hydroxy-3-methoxy-E-cinnamoyl-(->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 5-O-b-D-glucopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra