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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:48:23 UTC

Update Date

2022-03-07 02:55:47 UTC

HMDB ID

HMDB0038487

Secondary Accession Numbers

HMDB38487

Metabolite Identification

Common Name

Cyanidin 3-sophoroside 5-glucoside

Description

Cyanidin 3-sophoroside 5-glucoside 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. Cyanidin 3-sophoroside 5-glucoside is found, on average, in the highest concentration within white cabbages (Brassica oleracea L. var. capitata L. f. alba DC.) and cabbages (Brassica oleracea var. capitata). Cyanidin 3-sophoroside 5-glucoside has also been detected, but not quantified in, several different foods, such as cauliflowers (Brassica oleracea var. botrytis), scarlet beans (Phaseolus coccineus), sweet potatos (Ipomoea batatas), radishes (Raphanus sativus), and pulses. This could make cyanidin 3-sophoroside 5-glucoside a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Cyanidin 3-sophoroside 5-glucoside.

Structure

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

  Mrv0541 09071206012D          

 54 59  0  0  0  0            999 V2000
    0.2303    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640    0.4228    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.2303   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -1.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971    1.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -2.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    0.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332   -2.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0477   -2.4544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0477   -3.2794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3332   -3.6919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6188   -3.2794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6188   -2.4544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9043   -3.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332   -4.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7622   -3.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7622   -2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4766   -2.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117   -1.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367   -1.3239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8493   -2.0384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4368   -2.7529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6118   -2.7529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1993   -2.0384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3743   -2.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993   -3.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493   -3.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743   -2.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492   -0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742   -0.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -2.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -3.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9453   -3.6884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6598   -3.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6598   -2.4509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9453   -2.0384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3743   -3.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -4.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836   -3.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836   -4.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  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
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
  8 12  2  0  0  0  0
 11 14  1  0  0  0  0
 17 19  1  0  0  0  0
 27 20  1  1  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
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 50  9  1  6  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
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  6  0  0  0
 37 40  1  1  0  0  0
 36 41  1  6  0  0  0
 35 42  1  1  0  0  0
 34 43  1  6  0  0  0
 43 44  1  0  0  0  0
 49 39  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 48 51  1  1  0  0  0
 47 52  1  6  0  0  0
 46 53  1  1  0  0  0
 53 54  1  0  0  0  0
M  CHG  1   3   1
M  END

HMDB0038487
     RDKit          3D
Cyanidin 3-sophoroside 5-glucoside
 95100  0  0  0  0  0  0  0  0999 V2000
    7.5225    4.4006   -0.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7042    3.3275   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437    3.0068   -1.5747 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9656    1.9434   -1.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393    1.2919   -2.2945 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3110    0.5091   -1.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460   -0.5812   -0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.9171   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -2.0236    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5322   -2.3400    0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1835   -2.7992    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428   -2.4663    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936   -3.1997    0.8583 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.6011   -2.9134    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917   -3.7725    1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0821   -4.8575    1.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -5.7516    2.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1357   -5.6360    2.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0038   -6.5403    3.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235   -4.5785    1.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9778   -4.4616    1.6525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471   -3.6696    1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742   -1.8292   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012   -1.5246   -0.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158   -0.5822   -1.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1396   -1.2893   -2.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902   -1.3457   -2.0318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1689   -2.4989   -2.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6167   -3.7198   -2.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799   -0.0079   -2.4136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3974    0.0688   -1.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935    1.0636   -1.8803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2468    1.4370   -2.8434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991    0.4785   -0.6961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2042    0.1779    0.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904    0.9489    1.4823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6253    0.1746    2.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740    1.1299    3.5127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2306    0.4877    4.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289    1.4830    5.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631    1.6726    4.2252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1371    3.0097    4.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5939    1.5068    3.4055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3186    0.3575    3.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3779    1.6264    1.9103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3260    2.9857    1.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886   -1.0497   -0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168   -1.3660   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8120    2.3580   -3.1713 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7551    2.6562   -4.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    3.6485   -2.3991 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6998    3.4535   -1.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362    4.2197   -1.8371 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3740    5.0410   -2.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291    4.1065   -1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3734    2.4419   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1918    3.5408    0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461    2.7703   -2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915    0.6051   -2.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7529   -0.3314   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0567   -1.9819    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632   -3.6653    1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474   -5.0009    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900   -6.5867    3.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023   -6.3982    3.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5563   -3.7975    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750   -2.8678    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002   -0.0201   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -1.5969   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2479   -2.5189   -2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8361   -2.3918   -3.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3433   -4.3025   -1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460    0.0004   -3.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0487    0.1260   -2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7221    1.9883   -1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924    1.6880   -3.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550    1.3615   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114    1.7176    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    1.9143    2.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.3948    4.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    0.2172    3.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900    2.1970    4.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5021    1.0978    5.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129    3.6313    3.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2722    2.3711    3.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2036    0.4486    3.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2796    1.1245    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2231    3.3977    1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -0.1810   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301    2.0920   -3.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2968    3.0531   -4.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724    4.3649   -3.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113    3.6263   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    4.8138   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1290    4.5965   -3.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 14 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 23 47  1  0
 47 48  2  0
  5 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53  3  1  0
 48  7  1  0
 48 12  1  0
 22 15  1  0
 34 25  1  0
 45 36  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  6
  5 59  1  6
  8 60  1  0
 10 61  1  0
 11 62  1  0
 16 63  1  0
 17 64  1  0
 19 65  1  0
 21 66  1  0
 22 67  1  0
 25 68  1  6
 27 69  1  1
 28 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  6
 31 74  1  0
 32 75  1  1
 33 76  1  0
 34 77  1  1
 36 78  1  6
 38 79  1  6
 39 80  1  0
 39 81  1  0
 40 82  1  0
 41 83  1  1
 42 84  1  0
 43 85  1  1
 44 86  1  0
 45 87  1  6
 46 88  1  0
 47 89  1  0
 49 90  1  6
 50 91  1  0
 51 92  1  6
 52 93  1  0
 53 94  1  1
 54 95  1  0
M  CHG  1  13   1
M  END

  Mrv0541 09071206012D          

 54 59  0  0  0  0            999 V2000
    0.2303    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640    0.4228    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.2303   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -1.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971    1.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -2.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    0.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332   -2.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0477   -2.4544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0477   -3.2794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3332   -3.6919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6188   -3.2794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6188   -2.4544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9043   -3.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332   -4.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7622   -3.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7622   -2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4766   -2.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117   -1.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367   -1.3239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8493   -2.0384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4368   -2.7529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6118   -2.7529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1993   -2.0384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3743   -2.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993   -3.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493   -3.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743   -2.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492   -0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742   -0.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -2.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -3.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9453   -3.6884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6598   -3.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6598   -2.4509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9453   -2.0384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3743   -3.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -4.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836   -3.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836   -4.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  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
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
  8 12  2  0  0  0  0
 11 14  1  0  0  0  0
 17 19  1  0  0  0  0
 27 20  1  1  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
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 50  9  1  6  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
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  6  0  0  0
 37 40  1  1  0  0  0
 36 41  1  6  0  0  0
 35 42  1  1  0  0  0
 34 43  1  6  0  0  0
 43 44  1  0  0  0  0
 49 39  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 48 51  1  1  0  0  0
 47 52  1  6  0  0  0
 46 53  1  1  0  0  0
 53 54  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
HMDB0038487

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=C([O+]=C4C=C(O)C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4=C3)C3=CC(O)=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O21/c34-7-18-21(40)24(43)27(46)31(51-18)49-16-5-11(37)4-15-12(16)6-17(29(48-15)10-1-2-13(38)14(39)3-10)50-33-30(26(45)23(42)20(9-36)53-33)54-32-28(47)25(44)22(41)19(8-35)52-32/h1-6,18-28,30-36,40-47H,7-9H2,(H2-,37,38,39)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,30-,31-,32+,33+/m1/s1

> <INCHI_KEY>
LOXRHOFBKUTJEZ-QSJHZMFDSA-O

> <FORMULA>
C33H41O21

> <MOLECULAR_WEIGHT>
773.666

> <EXACT_MASS>
773.214033374

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
72.64507266521298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-4.393000000000003

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.991514863501256

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.648190543120489

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678622844118399

> <JCHEM_POLAR_SURFACE_AREA>
351.74000000000007

> <JCHEM_REFRACTIVITY>
180.81520000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.83e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038487
     RDKit          3D
Cyanidin 3-sophoroside 5-glucoside
 95100  0  0  0  0  0  0  0  0999 V2000
    7.5225    4.4006   -0.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7042    3.3275   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437    3.0068   -1.5747 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9656    1.9434   -1.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393    1.2919   -2.2945 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3110    0.5091   -1.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460   -0.5812   -0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.9171   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -2.0236    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5322   -2.3400    0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1835   -2.7992    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428   -2.4663    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936   -3.1997    0.8583 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.6011   -2.9134    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917   -3.7725    1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0821   -4.8575    1.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -5.7516    2.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1357   -5.6360    2.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0038   -6.5403    3.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235   -4.5785    1.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9778   -4.4616    1.6525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471   -3.6696    1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742   -1.8292   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012   -1.5246   -0.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158   -0.5822   -1.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1396   -1.2893   -2.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902   -1.3457   -2.0318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1689   -2.4989   -2.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6167   -3.7198   -2.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799   -0.0079   -2.4136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3974    0.0688   -1.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935    1.0636   -1.8803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2468    1.4370   -2.8434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991    0.4785   -0.6961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2042    0.1779    0.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904    0.9489    1.4823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6253    0.1746    2.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740    1.1299    3.5127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2306    0.4877    4.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289    1.4830    5.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631    1.6726    4.2252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1371    3.0097    4.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5939    1.5068    3.4055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3186    0.3575    3.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3779    1.6264    1.9103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3260    2.9857    1.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886   -1.0497   -0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168   -1.3660   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8120    2.3580   -3.1713 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7551    2.6562   -4.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    3.6485   -2.3991 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6998    3.4535   -1.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362    4.2197   -1.8371 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3740    5.0410   -2.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291    4.1065   -1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3734    2.4419   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1918    3.5408    0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461    2.7703   -2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915    0.6051   -2.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7529   -0.3314   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0567   -1.9819    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632   -3.6653    1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474   -5.0009    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900   -6.5867    3.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023   -6.3982    3.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5563   -3.7975    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750   -2.8678    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002   -0.0201   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -1.5969   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2479   -2.5189   -2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8361   -2.3918   -3.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3433   -4.3025   -1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460    0.0004   -3.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0487    0.1260   -2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7221    1.9883   -1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924    1.6880   -3.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550    1.3615   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114    1.7176    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    1.9143    2.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.3948    4.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    0.2172    3.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900    2.1970    4.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5021    1.0978    5.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129    3.6313    3.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2722    2.3711    3.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2036    0.4486    3.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2796    1.1245    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2231    3.3977    1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -0.1810   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301    2.0920   -3.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2968    3.0531   -4.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724    4.3649   -3.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113    3.6263   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    4.8138   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1290    4.5965   -3.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 14 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 23 47  1  0
 47 48  2  0
  5 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53  3  1  0
 48  7  1  0
 48 12  1  0
 22 15  1  0
 34 25  1  0
 45 36  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  6
  5 59  1  6
  8 60  1  0
 10 61  1  0
 11 62  1  0
 16 63  1  0
 17 64  1  0
 19 65  1  0
 21 66  1  0
 22 67  1  0
 25 68  1  6
 27 69  1  1
 28 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  6
 31 74  1  0
 32 75  1  1
 33 76  1  0
 34 77  1  1
 36 78  1  6
 38 79  1  6
 39 80  1  0
 39 81  1  0
 40 82  1  0
 41 83  1  1
 42 84  1  0
 43 85  1  1
 44 86  1  0
 45 87  1  6
 46 88  1  0
 47 89  1  0
 49 90  1  6
 50 91  1  0
 51 92  1  6
 52 93  1  0
 53 94  1  1
 54 95  1  0
M  CHG  1  13   1
M  END

HEADER    PROTEIN                                 07-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-12         0                                  
HETATM    1  C   UNK     0       0.430   0.051   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.765   0.789   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.866   0.789   0.000  0.00  0.00           O+1
HETATM    4  C   UNK     0       0.430  -1.489   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.112   0.051   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.765   2.342   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.194   0.051   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.866  -2.265   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.765  -2.265   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.440   0.789   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.112   3.112   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.194  -1.489   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.555   0.789   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.440   2.342   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.762   0.006   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.555  -2.265   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.889   0.051   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.781   3.112   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.889  -1.489   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.555  -3.812   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.224   0.789   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.222  -3.812   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.556  -4.582   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.556  -6.122   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.222  -6.892   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.888  -6.122   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.888  -4.582   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.555  -6.892   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.222  -8.432   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -8.889  -6.892   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.889  -3.812   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -10.223  -4.582   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.742  -2.471   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.282  -2.471   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.052  -3.805   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.282  -5.139   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.742  -5.139   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.972  -3.805   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.432  -3.805   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.972  -6.472   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.052  -6.472   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.592  -3.805   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.052  -1.138   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.592  -1.138   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.431  -4.575   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.431  -6.115   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.765  -6.885   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.098  -6.115   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.098  -4.575   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.765  -3.805   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.432  -6.885   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.765  -8.425   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -0.903  -6.885   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -0.903  -8.425   0.000  0.00  0.00           O+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   12   13                                                  
CONECT    8    4   12                                                       
CONECT    9    4   50                                                       
CONECT   10    5   14   15                                                  
CONECT   11    6   14                                                       
CONECT   12    7   16    8                                                  
CONECT   13    7   17                                                       
CONECT   14   10   18   11                                                  
CONECT   15   10                                                            
CONECT   16   12   19   20                                                  
CONECT   17   13   21   19                                                  
CONECT   18   14                                                            
CONECT   19   16   17                                                       
CONECT   20   16   27                                                       
CONECT   21   17                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   20   26   22                                                  
CONECT   28   26                                                            
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23   32                                                       
CONECT   32   31                                                            
CONECT   33   34   38                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   33   39                                                  
CONECT   39   38   49                                                       
CONECT   40   37                                                            
CONECT   41   36                                                            
CONECT   42   35                                                            
CONECT   43   34   44                                                       
CONECT   44   43                                                            
CONECT   45   46   50                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   51                                                  
CONECT   49   39   48   50                                                  
CONECT   50    9   49   45                                                  
CONECT   51   48                                                            
CONECT   52   47                                                            
CONECT   53   46   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

COMPND    HMDB0038487
HETATM    1  O1  UNL     1       7.523   4.401  -0.788  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.704   3.328  -0.450  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.744   3.007  -1.575  1.00  0.00           C  
HETATM    4  O2  UNL     1       4.966   1.943  -1.185  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.339   1.292  -2.295  1.00  0.00           C  
HETATM    6  O3  UNL     1       3.311   0.509  -1.708  1.00  0.00           O  
HETATM    7  C4  UNL     1       3.646  -0.581  -0.948  1.00  0.00           C  
HETATM    8  C5  UNL     1       4.950  -0.917  -0.691  1.00  0.00           C  
HETATM    9  C6  UNL     1       5.196  -2.024   0.092  1.00  0.00           C  
HETATM   10  O4  UNL     1       6.532  -2.340   0.338  1.00  0.00           O  
HETATM   11  C7  UNL     1       4.184  -2.799   0.620  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.843  -2.466   0.361  1.00  0.00           C  
HETATM   13  O5  UNL     1       1.894  -3.200   0.858  1.00  0.00           O1+
HETATM   14  C9  UNL     1       0.601  -2.913   0.628  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.392  -3.773   1.217  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.082  -4.858   1.985  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.777  -5.752   2.601  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.136  -5.636   2.502  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.004  -6.540   3.125  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.623  -4.578   1.753  1.00  0.00           C  
HETATM   21  O7  UNL     1      -3.978  -4.462   1.652  1.00  0.00           O  
HETATM   22  C15 UNL     1      -1.747  -3.670   1.127  1.00  0.00           C  
HETATM   23  C16 UNL     1       0.274  -1.829  -0.147  1.00  0.00           C  
HETATM   24  O8  UNL     1      -1.001  -1.525  -0.406  1.00  0.00           O  
HETATM   25  C17 UNL     1      -1.516  -0.582  -1.242  1.00  0.00           C  
HETATM   26  O9  UNL     1      -2.140  -1.289  -2.327  1.00  0.00           O  
HETATM   27  C18 UNL     1      -3.490  -1.346  -2.032  1.00  0.00           C  
HETATM   28  C19 UNL     1      -4.169  -2.499  -2.764  1.00  0.00           C  
HETATM   29  O10 UNL     1      -3.617  -3.720  -2.349  1.00  0.00           O  
HETATM   30  C20 UNL     1      -4.080  -0.008  -2.414  1.00  0.00           C  
HETATM   31  O11 UNL     1      -5.397   0.069  -1.992  1.00  0.00           O  
HETATM   32  C21 UNL     1      -3.194   1.064  -1.880  1.00  0.00           C  
HETATM   33  O12 UNL     1      -2.247   1.437  -2.843  1.00  0.00           O  
HETATM   34  C22 UNL     1      -2.399   0.479  -0.696  1.00  0.00           C  
HETATM   35  O13 UNL     1      -3.204   0.178   0.357  1.00  0.00           O  
HETATM   36  C23 UNL     1      -3.090   0.949   1.482  1.00  0.00           C  
HETATM   37  O14 UNL     1      -2.625   0.175   2.575  1.00  0.00           O  
HETATM   38  C24 UNL     1      -2.174   1.130   3.513  1.00  0.00           C  
HETATM   39  C25 UNL     1      -1.231   0.488   4.507  1.00  0.00           C  
HETATM   40  O15 UNL     1      -0.829   1.483   5.401  1.00  0.00           O  
HETATM   41  C26 UNL     1      -3.363   1.673   4.225  1.00  0.00           C  
HETATM   42  O16 UNL     1      -3.137   3.010   4.598  1.00  0.00           O  
HETATM   43  C27 UNL     1      -4.594   1.507   3.406  1.00  0.00           C  
HETATM   44  O17 UNL     1      -5.319   0.357   3.722  1.00  0.00           O  
HETATM   45  C28 UNL     1      -4.378   1.626   1.910  1.00  0.00           C  
HETATM   46  O18 UNL     1      -4.326   2.986   1.610  1.00  0.00           O  
HETATM   47  C29 UNL     1       1.289  -1.050  -0.672  1.00  0.00           C  
HETATM   48  C30 UNL     1       2.617  -1.366  -0.417  1.00  0.00           C  
HETATM   49  C31 UNL     1       3.812   2.358  -3.171  1.00  0.00           C  
HETATM   50  O19 UNL     1       4.755   2.656  -4.157  1.00  0.00           O  
HETATM   51  C32 UNL     1       3.548   3.648  -2.399  1.00  0.00           C  
HETATM   52  O20 UNL     1       2.700   3.454  -1.319  1.00  0.00           O  
HETATM   53  C33 UNL     1       4.836   4.220  -1.837  1.00  0.00           C  
HETATM   54  O21 UNL     1       5.374   5.041  -2.820  1.00  0.00           O  
HETATM   55  H1  UNL     1       8.129   4.106  -1.523  1.00  0.00           H  
HETATM   56  H2  UNL     1       7.373   2.442  -0.326  1.00  0.00           H  
HETATM   57  H3  UNL     1       6.192   3.541   0.509  1.00  0.00           H  
HETATM   58  H4  UNL     1       6.346   2.770  -2.475  1.00  0.00           H  
HETATM   59  H5  UNL     1       5.092   0.605  -2.712  1.00  0.00           H  
HETATM   60  H6  UNL     1       5.753  -0.331  -1.087  1.00  0.00           H  
HETATM   61  H7  UNL     1       7.057  -1.982   1.129  1.00  0.00           H  
HETATM   62  H8  UNL     1       4.363  -3.665   1.235  1.00  0.00           H  
HETATM   63  H9  UNL     1       1.147  -5.001   2.094  1.00  0.00           H  
HETATM   64  H10 UNL     1      -0.390  -6.587   3.192  1.00  0.00           H  
HETATM   65  H11 UNL     1      -4.002  -6.398   3.012  1.00  0.00           H  
HETATM   66  H12 UNL     1      -4.556  -3.798   1.213  1.00  0.00           H  
HETATM   67  H13 UNL     1      -2.175  -2.868   0.553  1.00  0.00           H  
HETATM   68  H14 UNL     1      -0.700  -0.020  -1.803  1.00  0.00           H  
HETATM   69  H15 UNL     1      -3.598  -1.597  -0.956  1.00  0.00           H  
HETATM   70  H16 UNL     1      -5.248  -2.519  -2.658  1.00  0.00           H  
HETATM   71  H17 UNL     1      -3.836  -2.392  -3.841  1.00  0.00           H  
HETATM   72  H18 UNL     1      -4.343  -4.302  -1.957  1.00  0.00           H  
HETATM   73  H19 UNL     1      -4.046   0.000  -3.548  1.00  0.00           H  
HETATM   74  H20 UNL     1      -6.049   0.126  -2.740  1.00  0.00           H  
HETATM   75  H21 UNL     1      -3.722   1.988  -1.586  1.00  0.00           H  
HETATM   76  H22 UNL     1      -2.692   1.688  -3.697  1.00  0.00           H  
HETATM   77  H23 UNL     1      -1.755   1.361  -0.361  1.00  0.00           H  
HETATM   78  H24 UNL     1      -2.311   1.718   1.308  1.00  0.00           H  
HETATM   79  H25 UNL     1      -1.634   1.914   2.957  1.00  0.00           H  
HETATM   80  H26 UNL     1      -1.650  -0.395   4.986  1.00  0.00           H  
HETATM   81  H27 UNL     1      -0.307   0.217   3.923  1.00  0.00           H  
HETATM   82  H28 UNL     1      -0.390   2.197   4.861  1.00  0.00           H  
HETATM   83  H29 UNL     1      -3.502   1.098   5.169  1.00  0.00           H  
HETATM   84  H30 UNL     1      -3.313   3.631   3.871  1.00  0.00           H  
HETATM   85  H31 UNL     1      -5.272   2.371   3.680  1.00  0.00           H  
HETATM   86  H32 UNL     1      -6.204   0.449   3.250  1.00  0.00           H  
HETATM   87  H33 UNL     1      -5.280   1.125   1.451  1.00  0.00           H  
HETATM   88  H34 UNL     1      -5.223   3.398   1.567  1.00  0.00           H  
HETATM   89  H35 UNL     1       1.102  -0.181  -1.285  1.00  0.00           H  
HETATM   90  H36 UNL     1       2.830   2.092  -3.636  1.00  0.00           H  
HETATM   91  H37 UNL     1       4.297   3.053  -4.960  1.00  0.00           H  
HETATM   92  H38 UNL     1       3.072   4.365  -3.083  1.00  0.00           H  
HETATM   93  H39 UNL     1       3.111   3.626  -0.455  1.00  0.00           H  
HETATM   94  H40 UNL     1       4.662   4.814  -0.935  1.00  0.00           H  
HETATM   95  H41 UNL     1       6.129   4.597  -3.257  1.00  0.00           H  
CONECT    1    2   55
CONECT    2    3   56   57
CONECT    3    4   53   58
CONECT    4    5
CONECT    5    6   49   59
CONECT    6    7
CONECT    7    8    8   48
CONECT    8    9   60
CONECT    9   10   11   11
CONECT   10   61
CONECT   11   12   62
CONECT   12   13   13   48
CONECT   13   14
CONECT   14   15   23   23
CONECT   15   16   16   22
CONECT   16   17   63
CONECT   17   18   18   64
CONECT   18   19   20
CONECT   19   65
CONECT   20   21   22   22
CONECT   21   66
CONECT   22   67
CONECT   23   24   47
CONECT   24   25
CONECT   25   26   34   68
CONECT   26   27
CONECT   27   28   30   69
CONECT   28   29   70   71
CONECT   29   72
CONECT   30   31   32   73
CONECT   31   74
CONECT   32   33   34   75
CONECT   33   76
CONECT   34   35   77
CONECT   35   36
CONECT   36   37   45   78
CONECT   37   38
CONECT   38   39   41   79
CONECT   39   40   80   81
CONECT   40   82
CONECT   41   42   43   83
CONECT   42   84
CONECT   43   44   45   85
CONECT   44   86
CONECT   45   46   87
CONECT   46   88
CONECT   47   48   48   89
CONECT   49   50   51   90
CONECT   50   91
CONECT   51   52   53   92
CONECT   52   93
CONECT   53   54   94
CONECT   54   95
END

HMDB0038487
     RDKit          3D
Cyanidin 3-sophoroside 5-glucoside
 95100  0  0  0  0  0  0  0  0999 V2000
    7.5225    4.4006   -0.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7042    3.3275   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437    3.0068   -1.5747 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9656    1.9434   -1.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393    1.2919   -2.2945 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3110    0.5091   -1.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460   -0.5812   -0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.9171   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -2.0236    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5322   -2.3400    0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1835   -2.7992    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428   -2.4663    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936   -3.1997    0.8583 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.6011   -2.9134    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917   -3.7725    1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0821   -4.8575    1.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -5.7516    2.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1357   -5.6360    2.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0038   -6.5403    3.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235   -4.5785    1.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9778   -4.4616    1.6525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471   -3.6696    1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742   -1.8292   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012   -1.5246   -0.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158   -0.5822   -1.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1396   -1.2893   -2.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902   -1.3457   -2.0318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1689   -2.4989   -2.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6167   -3.7198   -2.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799   -0.0079   -2.4136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3974    0.0688   -1.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935    1.0636   -1.8803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2468    1.4370   -2.8434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991    0.4785   -0.6961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2042    0.1779    0.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904    0.9489    1.4823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6253    0.1746    2.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740    1.1299    3.5127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2306    0.4877    4.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289    1.4830    5.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631    1.6726    4.2252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1371    3.0097    4.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5939    1.5068    3.4055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3186    0.3575    3.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3779    1.6264    1.9103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3260    2.9857    1.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886   -1.0497   -0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168   -1.3660   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8120    2.3580   -3.1713 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7551    2.6562   -4.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    3.6485   -2.3991 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6998    3.4535   -1.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362    4.2197   -1.8371 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3740    5.0410   -2.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291    4.1065   -1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3734    2.4419   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1918    3.5408    0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461    2.7703   -2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915    0.6051   -2.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7529   -0.3314   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0567   -1.9819    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632   -3.6653    1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474   -5.0009    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900   -6.5867    3.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023   -6.3982    3.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5563   -3.7975    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750   -2.8678    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002   -0.0201   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -1.5969   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2479   -2.5189   -2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8361   -2.3918   -3.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3433   -4.3025   -1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460    0.0004   -3.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0487    0.1260   -2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7221    1.9883   -1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924    1.6880   -3.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550    1.3615   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114    1.7176    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    1.9143    2.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.3948    4.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    0.2172    3.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900    2.1970    4.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5021    1.0978    5.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129    3.6313    3.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2722    2.3711    3.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2036    0.4486    3.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2796    1.1245    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2231    3.3977    1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -0.1810   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301    2.0920   -3.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2968    3.0531   -4.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724    4.3649   -3.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113    3.6263   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    4.8138   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1290    4.5965   -3.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 14 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 23 47  1  0
 47 48  2  0
  5 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53  3  1  0
 48  7  1  0
 48 12  1  0
 22 15  1  0
 34 25  1  0
 45 36  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  6
  5 59  1  6
  8 60  1  0
 10 61  1  0
 11 62  1  0
 16 63  1  0
 17 64  1  0
 19 65  1  0
 21 66  1  0
 22 67  1  0
 25 68  1  6
 27 69  1  1
 28 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  6
 31 74  1  0
 32 75  1  1
 33 76  1  0
 34 77  1  1
 36 78  1  6
 38 79  1  6
 39 80  1  0
 39 81  1  0
 40 82  1  0
 41 83  1  1
 42 84  1  0
 43 85  1  1
 44 86  1  0
 45 87  1  6
 46 88  1  0
 47 89  1  0
 49 90  1  6
 50 91  1  0
 51 92  1  6
 52 93  1  0
 53 94  1  1
 54 95  1  0
M  CHG  1  13   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Cyanidin 3-O-sophoroside-5-O-glucoside	HMDB
Cyanidin 3-sophoroside-5-glucoside	HMDB
Cyanidin 5-glucoside 3-sophoroside	HMDB

Chemical Formula

C₃₃H₄₁O₂₁

Average Molecular Weight

773.666

Monoisotopic Molecular Weight

773.214033374

IUPAC Name

3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-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

47888-56-2

SMILES

OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=C([O+]=C4C=C(O)C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4=C3)C3=CC(O)=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C33H40O21/c34-7-18-21(40)24(43)27(46)31(51-18)49-16-5-11(37)4-15-12(16)6-17(29(48-15)10-1-2-13(38)14(39)3-10)50-33-30(26(45)23(42)20(9-36)53-33)54-32-28(47)25(44)22(41)19(8-35)52-32/h1-6,18-28,30-36,40-47H,7-9H2,(H2-,37,38,39)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,30-,31-,32+,33+/m1/s1

InChI Key

LOXRHOFBKUTJEZ-QSJHZMFDSA-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-5-o-glycoside
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
O-glycosyl compound
Disaccharide
Glycosyl compound
Benzopyran
1-benzopyran
Catechol
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Oxane
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038487)
Cytoplasm (HMDB: HMDB0038487)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038487)

Source

Exogenous

Exogenous (HMDB: HMDB0038487)

Food

Food (HMDB: HMDB0038487)

Vegetable

Cabbage

Root vegetable

Radish (FooDB: FOOD00153)

Tuber

Sweet potato (FooDB: FOOD00092)

Brassica

Brassicas (FooDB: FOOD00857)

Pulse

Pea

Common pea (FooDB: FOOD00141)

Bean

Scarlet bean (FooDB: FOOD00132)

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0038487)
Fabaceae (HMDB: HMDB0038487)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038487)

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	4.83 g/L	ALOGPS
logP	-0.67	ALOGPS
logP	-4.4	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	6.65	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	351.74 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	180.82 m³·mol⁻¹	ChemAxon
Polarizability	72.65 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	254.993	30932474
DeepCCS	[M-H]-	253.34	30932474
DeepCCS	[M-2H]-	287.375	30932474
DeepCCS	[M+Na]+	261.15	30932474
AllCCS	[M+H]+	254.5	32859911
AllCCS	[M+H-H2O]+	254.3	32859911
AllCCS	[M+NH4]+	254.7	32859911
AllCCS	[M+Na]+	254.7	32859911
AllCCS	[M-H]-	252.1	32859911
AllCCS	[M+Na-2H]-	255.9	32859911
AllCCS	[M+HCOO]-	260.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-sophoroside 5-glucoside	OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=C([O+]=C4C=C(O)C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4=C3)C3=CC(O)=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5969.4	Standard polar	33892256
Cyanidin 3-sophoroside 5-glucoside	OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=C([O+]=C4C=C(O)C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4=C3)C3=CC(O)=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	6220.8	Standard non polar	33892256
Cyanidin 3-sophoroside 5-glucoside	OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=C([O+]=C4C=C(O)C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4=C3)C3=CC(O)=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	6960.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophoroside 5-glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophoroside 5-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophoroside 5-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophoroside 5-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophoroside 5-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophoroside 5-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophoroside 5-glucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophoroside 5-glucoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophoroside 5-glucoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophoroside 5-glucoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophoroside 5-glucoside GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophoroside 5-glucoside GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophoroside 5-glucoside GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophoroside 5-glucoside GC-MS (TMS_1_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophoroside 5-glucoside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophoroside 5-glucoside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophoroside 5-glucoside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophoroside 5-glucoside GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophoroside 5-glucoside GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophoroside 5-glucoside GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophoroside 5-glucoside GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophoroside 5-glucoside GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophoroside 5-glucoside GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophoroside 5-glucoside GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophoroside 5-glucoside GC-MS (TBDMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-sophoroside 5-glucoside 10V, Positive-QTOF	splash10-00di-0100000900-abb68262ffdc09566c81	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-sophoroside 5-glucoside 20V, Positive-QTOF	splash10-0fk9-0301000900-a6288bb527982b269086	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-sophoroside 5-glucoside 40V, Positive-QTOF	splash10-03di-4900001100-58061f51031d3e59311c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-sophoroside 5-glucoside 10V, Negative-QTOF	splash10-00di-1211000900-8cbd77f0b835067502f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-sophoroside 5-glucoside 20V, Negative-QTOF	splash10-0100-4912000700-59736a22be268d1284ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-sophoroside 5-glucoside 40V, Negative-QTOF	splash10-004l-8920001000-d2a6423c778e36d6bbbb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-sophoroside 5-glucoside 10V, Positive-QTOF	splash10-0c00-0000014900-499ce1a8dc1920c936a2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-sophoroside 5-glucoside 20V, Positive-QTOF	splash10-03di-0110139600-3bd8461c3f8fe1f4129f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-sophoroside 5-glucoside 40V, Positive-QTOF	splash10-03dj-5920265100-1efaafd425842f7901a7	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017855

KNApSAcK ID

C00036981

Chemspider ID

30777258

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752380

PDB ID

Not Available

ChEBI ID

178035

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 Cyanidin 3-sophoroside 5-glucoside (HMDB0038487)

MOL for HMDB0038487 (Cyanidin 3-sophoroside 5-glucoside)

3D MOL for HMDB0038487 (Cyanidin 3-sophoroside 5-glucoside)

3D SDF for HMDB0038487 (Cyanidin 3-sophoroside 5-glucoside)

3D-SDF for HMDB0038487 (Cyanidin 3-sophoroside 5-glucoside)

PDB for HMDB0038487 (Cyanidin 3-sophoroside 5-glucoside)

3D PDB for HMDB0038487 (Cyanidin 3-sophoroside 5-glucoside)

SMILES for HMDB0038487 (Cyanidin 3-sophoroside 5-glucoside)

INCHI for HMDB0038487 (Cyanidin 3-sophoroside 5-glucoside)

Structure for HMDB0038487 (Cyanidin 3-sophoroside 5-glucoside)

3D Structure for HMDB0038487 (Cyanidin 3-sophoroside 5-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra