Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 05:31:52 UTC

Update Date

2021-09-23 05:31:52 UTC

HMDB ID

HMDB0301994

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pelargonidin 3-O-[2-O-(6-O-(E)-feruloyl-beta-D-glucopyranosyl)-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside)

Description

Pelargonidin 3-o-[2-o-(6-o-(e)-feruloyl-beta-d-glucopyranosyl)-beta-d-glucopyranoside] 5-o-(beta-d-glucopyranoside) is a member of the class of compounds known as anthocyanidin-5-o-glycosides. Anthocyanidin-5-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Pelargonidin 3-o-[2-o-(6-o-(e)-feruloyl-beta-d-glucopyranosyl)-beta-d-glucopyranoside] 5-o-(beta-d-glucopyranoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Pelargonidin 3-o-[2-o-(6-o-(e)-feruloyl-beta-d-glucopyranosyl)-beta-d-glucopyranoside] 5-o-(beta-d-glucopyranoside) can be found in radish, which makes pelargonidin 3-o-[2-o-(6-o-(e)-feruloyl-beta-d-glucopyranosyl)-beta-d-glucopyranoside] 5-o-(beta-d-glucopyranoside) a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241223292D          

 66 72  0  0  0  0            999 V2000
   -1.0209   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0209    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093    0.4228    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7497    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -2.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797    0.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    1.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020   -1.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1786   -2.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -2.4544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8931   -3.2794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1786   -3.6919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4642   -3.2794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4642   -2.4544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7497   -3.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1786   -4.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076   -3.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076   -2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3220   -2.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876   -2.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876   -3.2680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1021   -3.6805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8165   -3.2680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8165   -2.4430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1020   -2.0305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5310   -2.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310   -3.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021   -4.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269   -3.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269   -4.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685   -2.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935   -2.7450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0060   -2.0305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5935   -1.3160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7685   -1.3160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3560   -2.0305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3560   -0.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -0.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8310   -2.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -3.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8310   -3.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889   -4.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4033   -4.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4033   -5.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889   -5.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9744   -5.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9744   -4.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1178   -5.9344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599   -4.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599   -3.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5455   -3.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5455   -2.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1178   -4.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8323   -4.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 17 18  1  0  0  0  0
  7 20  1  0  0  0  0
 26  9  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
 37 20  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 36 38  1  6  0  0  0
 35 39  1  1  0  0  0
 34 40  1  6  0  0  0
 33 41  1  1  0  0  0
 41 42  1  0  0  0  0
 48 38  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 43 48  1  0  0  0  0
 47 49  1  6  0  0  0
 46 50  1  1  0  0  0
 45 51  1  6  0  0  0
 44 52  1  1  0  0  0
 52 53  1  0  0  0  0
 63 53  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 54 59  1  0  0  0  0
 56 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 55 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  CHG  1   5   1
M  END

HMDB0301994
     RDKit          3D
Pelargonidin 3-O-[2-O-(6-O-(E)-feruloyl-beta-D-glucopyranosyl)-beta-D-glucopy...
115121  0  0  0  0  0  0  0  0999 V2000
   10.0175   -1.7860   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3381   -0.5433    0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    0.3954    0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0682    0.1802    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1186    1.1034    0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7092    0.8152    0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391    1.6194    1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274    1.2245    1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    0.0996    0.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    1.9967    1.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    1.5934    1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030    1.4783   -0.2812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5693    1.0513   -0.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    0.5599   -1.9844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2895   -0.4280   -2.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -1.6675   -2.3463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3829   -2.7353   -1.5662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1248   -2.5142   -0.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594   -2.2958    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173   -0.9469    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914   -0.6106    1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117    0.7425    2.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8206    1.6367    1.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340    3.0229    1.2410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8905    3.4238    0.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951    4.5995   -0.3571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9422    4.4558   -1.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2024    3.8985   -2.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611    5.5131   -0.0469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0142    6.8531   -0.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426    5.2308    1.3076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9190    5.9611    1.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7142    3.7529    1.3320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1661    3.4713    2.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0847    0.9832    3.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5424   -0.0246    4.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3267    0.3019    5.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2123   -1.3210    3.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4266   -1.6202    2.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983   -2.8328    2.4296 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.3469   -3.2208    1.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1312   -4.6587    1.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7940   -5.3011    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029   -6.6647    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563   -7.3768    1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610   -8.7492    1.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079   -6.6992    2.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876   -5.3637    2.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780   -3.5817   -1.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719   -4.1912   -2.2475 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7916   -4.1423   -2.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988   -4.8130   -0.9214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321   -3.7474   -3.5958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1637   -4.5505   -4.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -2.2639   -3.7437 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6324   -1.6781   -4.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634    1.7100   -2.9153 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5897    1.3604   -3.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932    2.9467   -2.2265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8584    3.8229   -1.9153 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    2.7544   -1.0263 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4260    2.8620   -1.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5968    2.2825    1.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9706    2.4989    1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9008    1.5860    1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2788    1.8357    1.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8264   -2.2476   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   -2.5006    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1340   -1.6582   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6887   -0.7640    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4303   -0.1521    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803    2.5650    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    2.3580    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678    0.6031    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    0.7139   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    0.0560   -1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723   -1.5450   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414   -3.3992   -2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719   -0.1817    0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5400    3.2502    2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7309    5.1942   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9243    5.4483   -2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1894    3.7643   -2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4995    3.2782   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557    5.3397   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8599    6.9148   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219    5.3721    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    5.7585    0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920    3.4534    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5890    4.2452    2.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3678    2.0007    3.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6478   -0.4305    5.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5365   -2.1619    4.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565   -4.8599   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2274   -7.1757   -0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -9.0028    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -7.2860    3.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4552   -4.8710    3.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -5.2832   -2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -4.6149   -2.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657   -3.1114   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037   -5.5809   -0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -3.9947   -4.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841   -4.0983   -4.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677   -2.1999   -4.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584   -2.1510   -4.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613    1.9276   -3.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516    2.1877   -4.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248    3.5137   -2.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883    4.4486   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    3.5860   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719    2.3583   -2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8998    3.0495    1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3455    3.4420    2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9431    1.1462    0.9384 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
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 17 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 50 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 14 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
  5 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 65  3  1  0
 61 12  1  0
 55 16  1  0
 41 19  1  0
 48 42  1  0
 39 21  1  0
 33 24  1  0
  1 67  1  0
  1 68  1  0
  1 69  1  0
  4 70  1  0
  6 71  1  0
  7 72  1  0
 11 73  1  0
 11 74  1  0
 12 75  1  6
 14 76  1  1
 16 77  1  1
 17 78  1  6
 20 79  1  0
 24 80  1  1
 26 81  1  1
 27 82  1  0
 27 83  1  0
 28 84  1  0
 29 85  1  6
 30 86  1  0
 31 87  1  1
 32 88  1  0
 33 89  1  6
 34 90  1  0
 35 91  1  0
 37 92  1  0
 38 93  1  0
 43 94  1  0
 44 95  1  0
 46 96  1  0
 47 97  1  0
 48 98  1  0
 50 99  1  1
 51100  1  0
 51101  1  0
 52102  1  0
 53103  1  6
 54104  1  0
 55105  1  6
 56106  1  0
 57107  1  6
 58108  1  0
 59109  1  6
 60110  1  0
 61111  1  1
 62112  1  0
 63113  1  0
 64114  1  0
 66115  1  0
M  CHG  1  40   1
M  END


  Mrv0541 02241223292D          

 66 72  0  0  0  0            999 V2000
   -1.0209   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0209    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093    0.4228    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7497    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -2.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797    0.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    1.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020   -1.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1786   -2.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -2.4544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8931   -3.2794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1786   -3.6919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4642   -3.2794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4642   -2.4544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7497   -3.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1786   -4.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076   -3.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076   -2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3220   -2.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876   -2.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876   -3.2680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1021   -3.6805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8165   -3.2680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8165   -2.4430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1020   -2.0305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5310   -2.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310   -3.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021   -4.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269   -3.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269   -4.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685   -2.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935   -2.7450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0060   -2.0305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5935   -1.3160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7685   -1.3160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3560   -2.0305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3560   -0.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -0.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8310   -2.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -3.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8310   -3.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889   -4.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4033   -4.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4033   -5.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889   -5.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9744   -5.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9744   -4.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1178   -5.9344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599   -4.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599   -3.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5455   -3.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5455   -2.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1178   -4.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8323   -4.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 17 18  1  0  0  0  0
  7 20  1  0  0  0  0
 26  9  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
 37 20  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 36 38  1  6  0  0  0
 35 39  1  1  0  0  0
 34 40  1  6  0  0  0
 33 41  1  1  0  0  0
 41 42  1  0  0  0  0
 48 38  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 43 48  1  0  0  0  0
 47 49  1  6  0  0  0
 46 50  1  1  0  0  0
 45 51  1  6  0  0  0
 44 52  1  1  0  0  0
 52 53  1  0  0  0  0
 63 53  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 54 59  1  0  0  0  0
 56 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 55 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
HMDB0301994

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](OC4=C([O+]=C5C=C(O)C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5=C4)C4=CC=C(O)C=C4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H48O23/c1-58-25-10-17(2-8-22(25)48)3-9-30(49)59-16-29-33(52)35(54)38(57)42(65-29)66-40-36(55)32(51)28(15-45)64-43(40)62-26-13-21-23(60-39(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)61-41-37(56)34(53)31(50)27(14-44)63-41/h2-13,27-29,31-38,40-45,50-57H,14-16H2,1H3,(H2-,46,47,48,49)/p+1/t27-,28-,29-,31-,32-,33-,34+,35+,36+,37-,38-,40-,41-,42+,43-/m1/s1

> <INCHI_KEY>
UGTGIJBSJYTLCT-FRWPPZSRSA-O

> <FORMULA>
C43H49O23

> <MOLECULAR_WEIGHT>
933.8354

> <EXACT_MASS>
933.266462874

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
90.19418276782869

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
-0.9476000000000032

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.356587852358242

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.659731634376236

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678642069786517

> <JCHEM_POLAR_SURFACE_AREA>
367.04

> <JCHEM_REFRACTIVITY>
226.84610000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.57e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301994
     RDKit          3D
Pelargonidin 3-O-[2-O-(6-O-(E)-feruloyl-beta-D-glucopyranosyl)-beta-D-glucopy...
115121  0  0  0  0  0  0  0  0999 V2000
   10.0175   -1.7860   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3381   -0.5433    0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    0.3954    0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0682    0.1802    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1186    1.1034    0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7092    0.8152    0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391    1.6194    1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274    1.2245    1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    0.0996    0.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    1.9967    1.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    1.5934    1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030    1.4783   -0.2812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5693    1.0513   -0.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    0.5599   -1.9844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2895   -0.4280   -2.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -1.6675   -2.3463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3829   -2.7353   -1.5662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1248   -2.5142   -0.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594   -2.2958    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173   -0.9469    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914   -0.6106    1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117    0.7425    2.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8206    1.6367    1.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340    3.0229    1.2410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8905    3.4238    0.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951    4.5995   -0.3571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9422    4.4558   -1.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2024    3.8985   -2.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611    5.5131   -0.0469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0142    6.8531   -0.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426    5.2308    1.3076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9190    5.9611    1.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7142    3.7529    1.3320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1661    3.4713    2.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0847    0.9832    3.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5424   -0.0246    4.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3267    0.3019    5.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2123   -1.3210    3.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4266   -1.6202    2.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983   -2.8328    2.4296 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.3469   -3.2208    1.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1312   -4.6587    1.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7940   -5.3011    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029   -6.6647    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563   -7.3768    1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610   -8.7492    1.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079   -6.6992    2.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876   -5.3637    2.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780   -3.5817   -1.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719   -4.1912   -2.2475 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7916   -4.1423   -2.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988   -4.8130   -0.9214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321   -3.7474   -3.5958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1637   -4.5505   -4.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -2.2639   -3.7437 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6324   -1.6781   -4.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634    1.7100   -2.9153 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5897    1.3604   -3.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932    2.9467   -2.2265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8584    3.8229   -1.9153 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    2.7544   -1.0263 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4260    2.8620   -1.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5968    2.2825    1.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9706    2.4989    1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9008    1.5860    1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2788    1.8357    1.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8264   -2.2476   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   -2.5006    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1340   -1.6582   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6887   -0.7640    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4303   -0.1521    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803    2.5650    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    2.3580    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678    0.6031    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    0.7139   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    0.0560   -1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723   -1.5450   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414   -3.3992   -2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719   -0.1817    0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5400    3.2502    2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7309    5.1942   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9243    5.4483   -2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1894    3.7643   -2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4995    3.2782   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557    5.3397   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8599    6.9148   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219    5.3721    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    5.7585    0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920    3.4534    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5890    4.2452    2.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3678    2.0007    3.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6478   -0.4305    5.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5365   -2.1619    4.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565   -4.8599   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2274   -7.1757   -0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -9.0028    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -7.2860    3.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4552   -4.8710    3.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -5.2832   -2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -4.6149   -2.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657   -3.1114   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037   -5.5809   -0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -3.9947   -4.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841   -4.0983   -4.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677   -2.1999   -4.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584   -2.1510   -4.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613    1.9276   -3.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516    2.1877   -4.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248    3.5137   -2.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883    4.4486   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    3.5860   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719    2.3583   -2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8998    3.0495    1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3455    3.4420    2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9431    1.1462    0.9384 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
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 17 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 50 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 14 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
  5 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 65  3  1  0
 61 12  1  0
 55 16  1  0
 41 19  1  0
 48 42  1  0
 39 21  1  0
 33 24  1  0
  1 67  1  0
  1 68  1  0
  1 69  1  0
  4 70  1  0
  6 71  1  0
  7 72  1  0
 11 73  1  0
 11 74  1  0
 12 75  1  6
 14 76  1  1
 16 77  1  1
 17 78  1  6
 20 79  1  0
 24 80  1  1
 26 81  1  1
 27 82  1  0
 27 83  1  0
 28 84  1  0
 29 85  1  6
 30 86  1  0
 31 87  1  1
 32 88  1  0
 33 89  1  6
 34 90  1  0
 35 91  1  0
 37 92  1  0
 38 93  1  0
 43 94  1  0
 44 95  1  0
 46 96  1  0
 47 97  1  0
 48 98  1  0
 50 99  1  1
 51100  1  0
 51101  1  0
 52102  1  0
 53103  1  6
 54104  1  0
 55105  1  6
 56106  1  0
 57107  1  6
 58108  1  0
 59109  1  6
 60110  1  0
 61111  1  1
 62112  1  0
 63113  1  0
 64114  1  0
 66115  1  0
M  CHG  1  40   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      -1.906  -1.489   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.906   0.051   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.577  -2.259   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.266  -2.259   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.577   0.789   0.000  0.00  0.00           O+1
HETATM    6  C   UNK     0      -3.266   0.789   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.719  -1.489   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.601  -1.489   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.266  -3.812   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.719   0.051   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.601   0.051   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.047   0.789   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.935   0.789   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.401   0.051   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.047   2.342   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.729   0.789   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.401   3.112   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.729   2.342   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.070   3.112   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.057  -2.250   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.933  -3.812   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -7.267  -4.582   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.267  -6.122   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.933  -6.892   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.600  -6.122   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.600  -4.582   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.266  -6.892   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.933  -8.432   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -8.601  -6.892   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.601  -3.812   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -9.934  -4.582   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.724  -4.560   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.724  -6.100   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.057  -6.870   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.391  -6.100   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.391  -4.560   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.057  -3.790   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.725  -3.790   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.725  -6.870   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.057  -8.410   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.610  -6.870   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.610  -8.410   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.035  -5.124   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.575  -5.124   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.345  -3.790   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.575  -2.457   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.035  -2.457   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.265  -3.790   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.265  -1.123   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       9.345  -1.123   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      10.885  -3.790   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       9.345  -6.458   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      10.885  -6.458   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      16.219  -7.998   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.553  -8.768   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      17.553 -10.308   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      16.219 -11.078   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      14.886 -10.308   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      14.886  -8.768   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      18.887 -11.078   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      13.552  -7.998   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      13.552  -6.458   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      12.218  -5.688   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      12.218  -4.148   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      18.887  -7.998   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      20.220  -8.768   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8    9                                                  
CONECT    5    2   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   10   20                                                  
CONECT    8    4   11                                                       
CONECT    9    4   26                                                       
CONECT   10    5   12    7                                                  
CONECT   11    6   13    8                                                  
CONECT   12   10   14   15                                                  
CONECT   13   11                                                            
CONECT   14   12   16                                                       
CONECT   15   12   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   18                                                       
CONECT   18   16   19   17                                                  
CONECT   19   18                                                            
CONECT   20    7   37                                                       
CONECT   21   22   26                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26    9   25   21                                                  
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   23                                                            
CONECT   30   22   31                                                       
CONECT   31   30                                                            
CONECT   32   33   37                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   20   36   32                                                  
CONECT   38   36   48                                                       
CONECT   39   35                                                            
CONECT   40   34                                                            
CONECT   41   33   42                                                       
CONECT   42   41                                                            
CONECT   43   44   48                                                       
CONECT   44   43   45   52                                                  
CONECT   45   44   46   51                                                  
CONECT   46   45   47   50                                                  
CONECT   47   46   48   49                                                  
CONECT   48   38   47   43                                                  
CONECT   49   47                                                            
CONECT   50   46                                                            
CONECT   51   45                                                            
CONECT   52   44   53                                                       
CONECT   53   52   63                                                       
CONECT   54   55   59                                                       
CONECT   55   54   56   65                                                  
CONECT   56   55   57   60                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   54   61                                                  
CONECT   60   56                                                            
CONECT   61   59   62                                                       
CONECT   62   61   63                                                       
CONECT   63   53   62   64                                                  
CONECT   64   63                                                            
CONECT   65   55   66                                                       
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  144    0
END

COMPND    HMDB0301994
HETATM    1  C1  UNL     1      10.018  -1.786  -0.346  1.00  0.00           C  
HETATM    2  O1  UNL     1      10.338  -0.543   0.201  1.00  0.00           O  
HETATM    3  C2  UNL     1       9.422   0.395   0.637  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.068   0.180   0.560  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.119   1.103   0.990  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.709   0.815   0.860  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.739   1.619   1.241  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.327   1.225   1.058  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.130   0.100   0.531  1.00  0.00           O  
HETATM   10  O3  UNL     1       2.255   1.997   1.419  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.887   1.593   1.204  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.703   1.478  -0.281  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.569   1.051  -0.680  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.372   0.560  -1.984  1.00  0.00           C  
HETATM   15  O5  UNL     1      -1.290  -0.428  -2.342  1.00  0.00           O  
HETATM   16  C11 UNL     1      -0.699  -1.667  -2.346  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.383  -2.735  -1.566  1.00  0.00           C  
HETATM   18  O6  UNL     1      -2.125  -2.514  -0.528  1.00  0.00           O  
HETATM   19  C13 UNL     1      -2.859  -2.296   0.500  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.217  -0.947   0.787  1.00  0.00           C  
HETATM   21  C15 UNL     1      -3.991  -0.611   1.870  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.312   0.742   2.092  1.00  0.00           C  
HETATM   23  O7  UNL     1      -3.821   1.637   1.196  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.034   3.023   1.241  1.00  0.00           C  
HETATM   25  O8  UNL     1      -4.890   3.424   0.274  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.795   4.599  -0.357  1.00  0.00           C  
HETATM   27  C19 UNL     1      -4.942   4.456  -1.890  1.00  0.00           C  
HETATM   28  O9  UNL     1      -6.202   3.898  -2.187  1.00  0.00           O  
HETATM   29  C20 UNL     1      -3.661   5.513  -0.047  1.00  0.00           C  
HETATM   30  O10 UNL     1      -4.014   6.853  -0.205  1.00  0.00           O  
HETATM   31  C21 UNL     1      -3.043   5.231   1.308  1.00  0.00           C  
HETATM   32  O11 UNL     1      -1.919   5.961   1.580  1.00  0.00           O  
HETATM   33  C22 UNL     1      -2.714   3.753   1.332  1.00  0.00           C  
HETATM   34  O12 UNL     1      -2.166   3.471   2.583  1.00  0.00           O  
HETATM   35  C23 UNL     1      -5.085   0.983   3.189  1.00  0.00           C  
HETATM   36  C24 UNL     1      -5.542  -0.025   4.052  1.00  0.00           C  
HETATM   37  O13 UNL     1      -6.327   0.302   5.148  1.00  0.00           O  
HETATM   38  C25 UNL     1      -5.212  -1.321   3.803  1.00  0.00           C  
HETATM   39  C26 UNL     1      -4.427  -1.620   2.696  1.00  0.00           C  
HETATM   40  O14 UNL     1      -4.098  -2.833   2.430  1.00  0.00           O1+
HETATM   41  C27 UNL     1      -3.347  -3.221   1.385  1.00  0.00           C  
HETATM   42  C28 UNL     1      -3.131  -4.659   1.339  1.00  0.00           C  
HETATM   43  C29 UNL     1      -2.794  -5.301   0.206  1.00  0.00           C  
HETATM   44  C30 UNL     1      -2.503  -6.665   0.229  1.00  0.00           C  
HETATM   45  C31 UNL     1      -2.556  -7.377   1.401  1.00  0.00           C  
HETATM   46  O15 UNL     1      -2.261  -8.749   1.418  1.00  0.00           O  
HETATM   47  C32 UNL     1      -2.908  -6.699   2.558  1.00  0.00           C  
HETATM   48  C33 UNL     1      -3.188  -5.364   2.512  1.00  0.00           C  
HETATM   49  O16 UNL     1      -0.278  -3.582  -1.150  1.00  0.00           O  
HETATM   50  C34 UNL     1       0.272  -4.191  -2.248  1.00  0.00           C  
HETATM   51  C35 UNL     1       1.792  -4.142  -2.086  1.00  0.00           C  
HETATM   52  O17 UNL     1       2.099  -4.813  -0.921  1.00  0.00           O  
HETATM   53  C36 UNL     1      -0.132  -3.747  -3.596  1.00  0.00           C  
HETATM   54  O18 UNL     1      -1.164  -4.550  -4.150  1.00  0.00           O  
HETATM   55  C37 UNL     1      -0.466  -2.264  -3.744  1.00  0.00           C  
HETATM   56  O19 UNL     1       0.632  -1.678  -4.376  1.00  0.00           O  
HETATM   57  C38 UNL     1      -0.263   1.710  -2.915  1.00  0.00           C  
HETATM   58  O20 UNL     1       0.590   1.360  -3.971  1.00  0.00           O  
HETATM   59  C39 UNL     1       0.193   2.947  -2.227  1.00  0.00           C  
HETATM   60  O21 UNL     1      -0.858   3.823  -1.915  1.00  0.00           O  
HETATM   61  C40 UNL     1       1.068   2.754  -1.026  1.00  0.00           C  
HETATM   62  O22 UNL     1       2.426   2.862  -1.282  1.00  0.00           O  
HETATM   63  C41 UNL     1       7.597   2.282   1.516  1.00  0.00           C  
HETATM   64  C42 UNL     1       8.971   2.499   1.594  1.00  0.00           C  
HETATM   65  C43 UNL     1       9.901   1.586   1.167  1.00  0.00           C  
HETATM   66  O23 UNL     1      11.279   1.836   1.258  1.00  0.00           O  
HETATM   67  H1  UNL     1      10.826  -2.248  -0.915  1.00  0.00           H  
HETATM   68  H2  UNL     1       9.722  -2.501   0.471  1.00  0.00           H  
HETATM   69  H3  UNL     1       9.134  -1.658  -0.992  1.00  0.00           H  
HETATM   70  H4  UNL     1       7.689  -0.764   0.144  1.00  0.00           H  
HETATM   71  H5  UNL     1       5.430  -0.152   0.404  1.00  0.00           H  
HETATM   72  H6  UNL     1       4.980   2.565   1.684  1.00  0.00           H  
HETATM   73  H7  UNL     1       0.250   2.358   1.683  1.00  0.00           H  
HETATM   74  H8  UNL     1       0.768   0.603   1.693  1.00  0.00           H  
HETATM   75  H9  UNL     1       1.398   0.714  -0.665  1.00  0.00           H  
HETATM   76  H10 UNL     1       0.622   0.056  -1.919  1.00  0.00           H  
HETATM   77  H11 UNL     1       0.372  -1.545  -1.975  1.00  0.00           H  
HETATM   78  H12 UNL     1      -1.941  -3.399  -2.319  1.00  0.00           H  
HETATM   79  H13 UNL     1      -2.872  -0.182   0.135  1.00  0.00           H  
HETATM   80  H14 UNL     1      -4.540   3.250   2.229  1.00  0.00           H  
HETATM   81  H15 UNL     1      -5.731   5.194  -0.076  1.00  0.00           H  
HETATM   82  H16 UNL     1      -4.924   5.448  -2.379  1.00  0.00           H  
HETATM   83  H17 UNL     1      -4.189   3.764  -2.290  1.00  0.00           H  
HETATM   84  H18 UNL     1      -6.499   3.278  -1.499  1.00  0.00           H  
HETATM   85  H19 UNL     1      -2.856   5.340  -0.807  1.00  0.00           H  
HETATM   86  H20 UNL     1      -4.860   6.915  -0.717  1.00  0.00           H  
HETATM   87  H21 UNL     1      -3.822   5.372   2.084  1.00  0.00           H  
HETATM   88  H22 UNL     1      -1.210   5.759   0.933  1.00  0.00           H  
HETATM   89  H23 UNL     1      -1.992   3.453   0.574  1.00  0.00           H  
HETATM   90  H24 UNL     1      -1.589   4.245   2.866  1.00  0.00           H  
HETATM   91  H25 UNL     1      -5.368   2.001   3.414  1.00  0.00           H  
HETATM   92  H26 UNL     1      -6.648  -0.431   5.758  1.00  0.00           H  
HETATM   93  H27 UNL     1      -5.536  -2.162   4.434  1.00  0.00           H  
HETATM   94  H28 UNL     1      -2.756  -4.860  -0.766  1.00  0.00           H  
HETATM   95  H29 UNL     1      -2.227  -7.176  -0.710  1.00  0.00           H  
HETATM   96  H30 UNL     1      -1.274  -9.003   1.576  1.00  0.00           H  
HETATM   97  H31 UNL     1      -2.944  -7.286   3.474  1.00  0.00           H  
HETATM   98  H32 UNL     1      -3.455  -4.871   3.425  1.00  0.00           H  
HETATM   99  H33 UNL     1      -0.063  -5.283  -2.171  1.00  0.00           H  
HETATM  100  H34 UNL     1       2.302  -4.615  -2.949  1.00  0.00           H  
HETATM  101  H35 UNL     1       2.166  -3.111  -2.016  1.00  0.00           H  
HETATM  102  H36 UNL     1       1.504  -5.581  -0.826  1.00  0.00           H  
HETATM  103  H37 UNL     1       0.746  -3.995  -4.279  1.00  0.00           H  
HETATM  104  H38 UNL     1      -1.484  -4.098  -4.949  1.00  0.00           H  
HETATM  105  H39 UNL     1      -1.368  -2.200  -4.366  1.00  0.00           H  
HETATM  106  H40 UNL     1       1.458  -2.151  -4.093  1.00  0.00           H  
HETATM  107  H41 UNL     1      -1.261   1.928  -3.393  1.00  0.00           H  
HETATM  108  H42 UNL     1       1.052   2.188  -4.237  1.00  0.00           H  
HETATM  109  H43 UNL     1       0.825   3.514  -2.977  1.00  0.00           H  
HETATM  110  H44 UNL     1      -0.488   4.449  -1.224  1.00  0.00           H  
HETATM  111  H45 UNL     1       0.822   3.586  -0.302  1.00  0.00           H  
HETATM  112  H46 UNL     1       2.672   2.358  -2.116  1.00  0.00           H  
HETATM  113  H47 UNL     1       6.900   3.049   1.876  1.00  0.00           H  
HETATM  114  H48 UNL     1       9.346   3.442   2.014  1.00  0.00           H  
HETATM  115  H49 UNL     1      11.943   1.146   0.938  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3
CONECT    3    4    4   65
CONECT    4    5   70
CONECT    5    6   63   63
CONECT    6    7    7   71
CONECT    7    8   72
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   73   74
CONECT   12   13   61   75
CONECT   13   14
CONECT   14   15   57   76
CONECT   15   16
CONECT   16   17   55   77
CONECT   17   18   49   78
CONECT   18   19
CONECT   19   20   20   41
CONECT   20   21   79
CONECT   21   22   22   39
CONECT   22   23   35
CONECT   23   24
CONECT   24   25   33   80
CONECT   25   26
CONECT   26   27   29   81
CONECT   27   28   82   83
CONECT   28   84
CONECT   29   30   31   85
CONECT   30   86
CONECT   31   32   33   87
CONECT   32   88
CONECT   33   34   89
CONECT   34   90
CONECT   35   36   36   91
CONECT   36   37   38
CONECT   37   92
CONECT   38   39   39   93
CONECT   39   40
CONECT   40   41   41
CONECT   41   42
CONECT   42   43   43   48
CONECT   43   44   94
CONECT   44   45   45   95
CONECT   45   46   47
CONECT   46   96
CONECT   47   48   48   97
CONECT   48   98
CONECT   49   50
CONECT   50   51   53   99
CONECT   51   52  100  101
CONECT   52  102
CONECT   53   54   55  103
CONECT   54  104
CONECT   55   56  105
CONECT   56  106
CONECT   57   58   59  107
CONECT   58  108
CONECT   59   60   61  109
CONECT   60  110
CONECT   61   62  111
CONECT   62  112
CONECT   63   64  113
CONECT   64   65   65  114
CONECT   65   66
CONECT   66  115
END

HMDB0301994
     RDKit          3D
Pelargonidin 3-O-[2-O-(6-O-(E)-feruloyl-beta-D-glucopyranosyl)-beta-D-glucopy...
115121  0  0  0  0  0  0  0  0999 V2000
   10.0175   -1.7860   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3381   -0.5433    0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    0.3954    0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0682    0.1802    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1186    1.1034    0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7092    0.8152    0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391    1.6194    1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274    1.2245    1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    0.0996    0.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    1.9967    1.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    1.5934    1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030    1.4783   -0.2812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5693    1.0513   -0.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    0.5599   -1.9844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2895   -0.4280   -2.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -1.6675   -2.3463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3829   -2.7353   -1.5662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1248   -2.5142   -0.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594   -2.2958    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173   -0.9469    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914   -0.6106    1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117    0.7425    2.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8206    1.6367    1.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340    3.0229    1.2410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8905    3.4238    0.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951    4.5995   -0.3571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9422    4.4558   -1.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2024    3.8985   -2.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611    5.5131   -0.0469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0142    6.8531   -0.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426    5.2308    1.3076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9190    5.9611    1.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7142    3.7529    1.3320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1661    3.4713    2.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0847    0.9832    3.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5424   -0.0246    4.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3267    0.3019    5.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2123   -1.3210    3.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4266   -1.6202    2.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983   -2.8328    2.4296 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.3469   -3.2208    1.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1312   -4.6587    1.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7940   -5.3011    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029   -6.6647    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563   -7.3768    1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610   -8.7492    1.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079   -6.6992    2.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876   -5.3637    2.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780   -3.5817   -1.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719   -4.1912   -2.2475 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7916   -4.1423   -2.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988   -4.8130   -0.9214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321   -3.7474   -3.5958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1637   -4.5505   -4.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -2.2639   -3.7437 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6324   -1.6781   -4.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634    1.7100   -2.9153 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5897    1.3604   -3.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932    2.9467   -2.2265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8584    3.8229   -1.9153 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    2.7544   -1.0263 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4260    2.8620   -1.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5968    2.2825    1.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9706    2.4989    1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9008    1.5860    1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2788    1.8357    1.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8264   -2.2476   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   -2.5006    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1340   -1.6582   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6887   -0.7640    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4303   -0.1521    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803    2.5650    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    2.3580    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678    0.6031    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    0.7139   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    0.0560   -1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723   -1.5450   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414   -3.3992   -2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719   -0.1817    0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5400    3.2502    2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7309    5.1942   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9243    5.4483   -2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1894    3.7643   -2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4995    3.2782   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557    5.3397   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8599    6.9148   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219    5.3721    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    5.7585    0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920    3.4534    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5890    4.2452    2.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3678    2.0007    3.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6478   -0.4305    5.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5365   -2.1619    4.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565   -4.8599   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2274   -7.1757   -0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -9.0028    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -7.2860    3.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4552   -4.8710    3.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -5.2832   -2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -4.6149   -2.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657   -3.1114   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037   -5.5809   -0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -3.9947   -4.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841   -4.0983   -4.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677   -2.1999   -4.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584   -2.1510   -4.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613    1.9276   -3.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516    2.1877   -4.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248    3.5137   -2.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883    4.4486   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    3.5860   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719    2.3583   -2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8998    3.0495    1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3455    3.4420    2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9431    1.1462    0.9384 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
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 17 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 50 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 14 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
  5 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 65  3  1  0
 61 12  1  0
 55 16  1  0
 41 19  1  0
 48 42  1  0
 39 21  1  0
 33 24  1  0
  1 67  1  0
  1 68  1  0
  1 69  1  0
  4 70  1  0
  6 71  1  0
  7 72  1  0
 11 73  1  0
 11 74  1  0
 12 75  1  6
 14 76  1  1
 16 77  1  1
 17 78  1  6
 20 79  1  0
 24 80  1  1
 26 81  1  1
 27 82  1  0
 27 83  1  0
 28 84  1  0
 29 85  1  6
 30 86  1  0
 31 87  1  1
 32 88  1  0
 33 89  1  6
 34 90  1  0
 35 91  1  0
 37 92  1  0
 38 93  1  0
 43 94  1  0
 44 95  1  0
 46 96  1  0
 47 97  1  0
 48 98  1  0
 50 99  1  1
 51100  1  0
 51101  1  0
 52102  1  0
 53103  1  6
 54104  1  0
 55105  1  6
 56106  1  0
 57107  1  6
 58108  1  0
 59109  1  6
 60110  1  0
 61111  1  1
 62112  1  0
 63113  1  0
 64114  1  0
 66115  1  0
M  CHG  1  40   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Pelargonidin 3-O-[2-O-(6-O-(e)-feruloyl-b-D-glucopyranosyl)-b-D-glucopyranoside] 5-O-(b-D-glucopyranoside)	Generator
Pelargonidin 3-O-[2-O-(6-O-(e)-feruloyl-β-D-glucopyranosyl)-β-D-glucopyranoside] 5-O-(β-D-glucopyranoside)	Generator

Chemical Formula

C₄₃H₄₉O₂₃

Average Molecular Weight

933.8354

Monoisotopic Molecular Weight

933.266462874

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](OC4=C([O+]=C5C=C(O)C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5=C4)C4=CC=C(O)C=C4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O

InChI Identifier

InChI=1S/C43H48O23/c1-58-25-10-17(2-8-22(25)48)3-9-30(49)59-16-29-33(52)35(54)38(57)42(65-29)66-40-36(55)32(51)28(15-45)64-43(40)62-26-13-21-23(60-39(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)61-41-37(56)34(53)31(50)27(14-44)63-41/h2-13,27-29,31-38,40-45,50-57H,14-16H2,1H3,(H2-,46,47,48,49)/p+1/t27-,28-,29-,31-,32-,33-,34+,35+,36+,37-,38-,40-,41-,42+,43-/m1/s1

InChI Key

UGTGIJBSJYTLCT-FRWPPZSRSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-5-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-3-o-glycoside
Anthocyanidin-5-o-glycoside
Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Coumaric acid or derivatives
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Disaccharide
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Benzopyran
1-benzopyran
Styrene
Anisole
Phenol ether
Methoxybenzene
Phenoxy compound
Alkyl aryl ether
Fatty acid ester
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Oxane
Fatty acyl
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Primary alcohol
Alcohol
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Radish (FooDB: FOOD00153)

Process

Not Available

Role

Not Available

Physical Properties

State

Liquid

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
logP	1.02	ALOGPS
logP	-0.95	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	367.04 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	226.85 m³·mol⁻¹	ChemAxon
Polarizability	90.19 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
AllCCS	[M+H]+	278.004	32859911
AllCCS	[M+H-H2O]+	278.466	32859911
AllCCS	[M+Na]+	277.382	32859911
AllCCS	[M+NH4]+	277.528	32859911
AllCCS	[M-H]-	266.615	32859911
AllCCS	[M+Na-2H]-	271.852	32859911
AllCCS	[M+HCOO]-	277.612	32859911
DeepCCS	[M+H]+	282.116	30932474
DeepCCS	[M-H]-	280.463	30932474
DeepCCS	[M-2H]-	314.498	30932474
DeepCCS	[M+Na]+	288.273	30932474

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-[2-O-(6-O-(E)-feruloyl-beta-D-glucopyranosyl)-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside) 10V, Positive-QTOF	splash10-001l-0100000009-c19bf0579d992fda1a55	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[2-O-(6-O-(E)-feruloyl-beta-D-glucopyranosyl)-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside) 20V, Positive-QTOF	splash10-00dl-0200000009-b6d22b35394cb5301198	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[2-O-(6-O-(E)-feruloyl-beta-D-glucopyranosyl)-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside) 40V, Positive-QTOF	splash10-03dl-4910010001-45680336068dde63eced	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[2-O-(6-O-(E)-feruloyl-beta-D-glucopyranosyl)-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside) 10V, Negative-QTOF	splash10-001i-1200000009-12c11fdf700b3113ef15	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[2-O-(6-O-(E)-feruloyl-beta-D-glucopyranosyl)-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside) 20V, Negative-QTOF	splash10-001r-4500000009-bf53901863f63d370827	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[2-O-(6-O-(E)-feruloyl-beta-D-glucopyranosyl)-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside) 40V, Negative-QTOF	splash10-0006-9200100000-3ce43e5b540d983b0dbd	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB001725

KNApSAcK ID

Not Available

Chemspider ID

4478533

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5320456

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

Not Available

Showing metabocard for Pelargonidin 3-O-[2-O-(6-O-(E)-feruloyl-beta-D-glucopyranosyl)-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside) (HMDB0301994)

MOL for HMDB0301994 (Pelargonidin 3-O-[2-O-(6-O-(E)-feruloyl-beta-D-glucopyranosyl)-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside))

3D MOL for HMDB0301994 (Pelargonidin 3-O-[2-O-(6-O-(E)-feruloyl-beta-D-glucopyranosyl)-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside))

3D SDF for HMDB0301994 (Pelargonidin 3-O-[2-O-(6-O-(E)-feruloyl-beta-D-glucopyranosyl)-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside))

3D-SDF for HMDB0301994 (Pelargonidin 3-O-[2-O-(6-O-(E)-feruloyl-beta-D-glucopyranosyl)-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside))

PDB for HMDB0301994 (Pelargonidin 3-O-[2-O-(6-O-(E)-feruloyl-beta-D-glucopyranosyl)-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside))

3D PDB for HMDB0301994 (Pelargonidin 3-O-[2-O-(6-O-(E)-feruloyl-beta-D-glucopyranosyl)-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside))

SMILES for HMDB0301994 (Pelargonidin 3-O-[2-O-(6-O-(E)-feruloyl-beta-D-glucopyranosyl)-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside))

INCHI for HMDB0301994 (Pelargonidin 3-O-[2-O-(6-O-(E)-feruloyl-beta-D-glucopyranosyl)-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside))

Structure for HMDB0301994 (Pelargonidin 3-O-[2-O-(6-O-(E)-feruloyl-beta-D-glucopyranosyl)-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside))

3D Structure for HMDB0301994 (Pelargonidin 3-O-[2-O-(6-O-(E)-feruloyl-beta-D-glucopyranosyl)-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra