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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:19:59 UTC

Update Date

2022-03-07 02:55:11 UTC

HMDB ID

HMDB0037090

Secondary Accession Numbers

HMDB37090

Metabolite Identification

Common Name

Delphinidin 3-lathyroside 5-glucoside

Description

Delphinidin 3-lathyroside 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. Delphinidin 3-lathyroside 5-glucoside has been detected, but not quantified in, common peas (Pisum sativum) and pulses. This could make delphinidin 3-lathyroside 5-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Delphinidin 3-lathyroside 5-glucoside.

Structure

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


  Mrv0541 02241208592D          

 53 58  0  0  0  0            999 V2000
    1.0718    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -1.4438    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 46  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 44  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 48  1  0  0  0  0
  9 10  1  0  0  0  0
  9 51  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 38  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 40  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 53  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
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  CHG  1  24   1
M  END

HMDB0037090
     RDKit          3D
Delphinidin 3-lathyroside 5-glucoside
 92 97  0  0  0  0  0  0  0  0999 V2000
    1.4840   -5.3478   -1.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389   -4.8564   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829   -3.7599   -0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645   -3.3344    1.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872   -2.2291    1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259   -1.0719    1.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -0.0408    2.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881   -0.0078    3.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204    1.0853    3.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7090    1.0907    5.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307    2.1058    3.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516    2.0954    2.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    3.0512    2.4815 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.3388    3.1136    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209    4.2705    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770    5.3521    2.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983    6.4810    2.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453    7.5508    3.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629    6.5661    1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9902    7.7114    1.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245    5.5257    0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068    5.6181   -0.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904    4.3978    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390    2.0667    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205    2.0792   -0.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243    1.1549   -1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680    1.7593   -2.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0805    1.6289   -3.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    2.9594   -4.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192    3.9444   -3.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414    1.3785   -3.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557    0.0149   -3.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187    1.5439   -2.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3683    1.2954   -2.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    0.6600   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -0.6787   -1.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5408   -1.5231   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717   -2.3928   -0.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299   -2.9885    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782   -4.0733    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216   -5.1461   -0.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494   -3.4613   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7671   -4.4540   -0.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6663   -2.4055   -1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -1.6992   -1.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468    1.0125    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    1.0081    1.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649   -2.1997    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4562   -1.7054   -1.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2762   -3.6628   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5226   -4.3026    1.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851   -4.2819   -0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -5.6541   -0.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -5.2560   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0133   -5.7177    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -2.9403   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452   -2.3242    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134   -0.8082    3.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160    1.5205    4.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980    2.9409    4.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658    5.2819    2.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260    8.3686    3.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760    7.7626    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861    4.9106   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772    3.6262   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805    0.2430   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823    0.8845   -4.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721    2.9603   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1169    3.1840   -4.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674    4.8285   -3.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506    1.9530   -4.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6701   -0.2659   -3.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334    2.6033   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273    2.0728   -1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326    0.7440   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577   -0.9878    0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839   -2.2157    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210   -3.4467    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1641   -4.4574    1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364   -5.9082   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7614   -3.0658    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091   -4.0943   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591   -2.9552   -2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2682   -1.3694   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    0.1967    0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227   -1.6273    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908   -1.0226   -1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1886   -3.6500   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3290   -4.8531    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1296   -3.9381   -1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724   -5.9463    0.1554 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
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 12 13  2  0
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 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
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 21 22  1  0
 21 23  2  0
 14 24  2  0
 24 25  1  0
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 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
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  5 48  1  0
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 52  3  1  0
 47  7  1  0
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 23 15  1  0
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  1 54  1  0
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 39 79  1  0
 40 80  1  0
 41 81  1  0
 42 82  1  0
 43 83  1  0
 44 84  1  0
 45 85  1  0
 46 86  1  0
 48 87  1  0
 49 88  1  0
 50 89  1  0
 51 90  1  0
 52 91  1  0
 53 92  1  0
M  CHG  1  13   1
M  END


  Mrv0541 02241208592D          

 53 58  0  0  0  0            999 V2000
    1.0718    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -1.4438    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 46  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 44  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 48  1  0  0  0  0
  9 10  1  0  0  0  0
  9 51  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 38  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 40  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 53  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
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  CHG  1  24   1
M  END
> <DATABASE_ID>
HMDB0037090

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C3C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(=[O+]C3=CC(O)=C2)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O21/c33-6-18-22(41)24(43)27(46)31(51-18)49-16-4-10(35)3-15-11(16)5-17(28(48-15)9-1-12(36)20(39)13(37)2-9)50-32-29(25(44)23(42)19(7-34)52-32)53-30-26(45)21(40)14(38)8-47-30/h1-5,14,18-19,21-27,29-34,38,40-46H,6-8H2,(H3-,35,36,37,39)/p+1

> <INCHI_KEY>
SVKUZBZQDMYGEP-UHFFFAOYSA-O

> <FORMULA>
C32H39O21

> <MOLECULAR_WEIGHT>
759.6395

> <EXACT_MASS>
759.19838331

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
72.23972475600245

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-4.004900000000001

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.582556094026955

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.612639699989876

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789468869085615

> <JCHEM_POLAR_SURFACE_AREA>
351.74

> <JCHEM_REFRACTIVITY>
176.83360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.51e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037090
     RDKit          3D
Delphinidin 3-lathyroside 5-glucoside
 92 97  0  0  0  0  0  0  0  0999 V2000
    1.4840   -5.3478   -1.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389   -4.8564   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829   -3.7599   -0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645   -3.3344    1.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872   -2.2291    1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259   -1.0719    1.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -0.0408    2.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881   -0.0078    3.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204    1.0853    3.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7090    1.0907    5.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307    2.1058    3.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516    2.0954    2.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    3.0512    2.4815 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.3388    3.1136    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209    4.2705    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770    5.3521    2.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983    6.4810    2.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453    7.5508    3.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629    6.5661    1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9902    7.7114    1.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245    5.5257    0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068    5.6181   -0.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904    4.3978    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390    2.0667    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205    2.0792   -0.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243    1.1549   -1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680    1.7593   -2.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0805    1.6289   -3.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    2.9594   -4.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192    3.9444   -3.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414    1.3785   -3.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557    0.0149   -3.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187    1.5439   -2.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3683    1.2954   -2.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    0.6600   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -0.6787   -1.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5408   -1.5231   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717   -2.3928   -0.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299   -2.9885    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782   -4.0733    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216   -5.1461   -0.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494   -3.4613   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7671   -4.4540   -0.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6663   -2.4055   -1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -1.6992   -1.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468    1.0125    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    1.0081    1.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649   -2.1997    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4562   -1.7054   -1.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2762   -3.6628   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5226   -4.3026    1.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851   -4.2819   -0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -5.6541   -0.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -5.2560   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561   -4.4755    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133   -5.7177    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -2.9403   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452   -2.3242    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134   -0.8082    3.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160    1.5205    4.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980    2.9409    4.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658    5.2819    2.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260    8.3686    3.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760    7.7626    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861    4.9106   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772    3.6262   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805    0.2430   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823    0.8845   -4.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721    2.9603   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1169    3.1840   -4.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674    4.8285   -3.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506    1.9530   -4.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6701   -0.2659   -3.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334    2.6033   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273    2.0728   -1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326    0.7440   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577   -0.9878    0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839   -2.2157    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210   -3.4467    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1641   -4.4574    1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364   -5.9082   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7614   -3.0658    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091   -4.0943   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591   -2.9552   -2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2682   -1.3694   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    0.1967    0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227   -1.6273    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908   -1.0226   -1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1886   -3.6500   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3290   -4.8531    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1296   -3.9381   -1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724   -5.9463    0.1554 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  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 24 46  1  0
 46 47  2  0
  5 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52  3  1  0
 47  7  1  0
 47 12  1  0
 23 15  1  0
 35 26  1  0
 44 37  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  0
  5 58  1  0
  8 59  1  0
 10 60  1  0
 11 61  1  0
 16 62  1  0
 18 63  1  0
 20 64  1  0
 22 65  1  0
 23 66  1  0
 26 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 33 74  1  0
 34 75  1  0
 35 76  1  0
 37 77  1  0
 39 78  1  0
 39 79  1  0
 40 80  1  0
 41 81  1  0
 42 82  1  0
 43 83  1  0
 44 84  1  0
 45 85  1  0
 46 86  1  0
 48 87  1  0
 49 88  1  0
 50 89  1  0
 51 90  1  0
 52 91  1  0
 53 92  1  0
M  CHG  1  13   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  O   UNK     0       2.001   0.385   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.001   1.925   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.666   2.695   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.666   4.235   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.666   5.005   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.666   6.545   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       7.334   0.385   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.334   1.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.669   2.695   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.004   1.925   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.333  -6.545   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.333  -5.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.001  -4.235   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.001  -2.695   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.333  -1.925   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.668  -2.695   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.002  -1.925   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.668  -4.235   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.002  -5.005   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.002  -2.695   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.668  -1.925   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.336  -2.695   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.001  -1.925   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.666  -2.695   0.000  0.00  0.00           O+1
HETATM   25  C   UNK     0       0.666  -1.925   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.666  -0.385   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.666   0.385   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.001  -0.385   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.336   0.385   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.668  -0.385   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.336   1.925   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.668   2.695   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.002   1.925   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.335   2.695   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.669   1.925   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -10.004   2.695   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -3.336   5.005   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.668   4.235   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.002   5.005   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.335   4.235   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.669   5.005   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -6.002   6.545   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.001   6.545   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.001   5.005   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.333   4.235   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.333   2.695   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.668   1.925   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.002   2.695   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.002   4.235   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.334   5.005   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.669   4.235   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      10.004   5.005   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.668   5.005   0.000  0.00  0.00           O+0
CONECT    1    2   26                                                       
CONECT    2    1    3   46                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   44                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    7    9   48                                                  
CONECT    9    8   10   51                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   12   16   19                                                  
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   14   24   26                                                  
CONECT   26    1   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   23   27   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   21   29                                                       
CONECT   31   29   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   38                                                            
CONECT   38   32   37   39                                                  
CONECT   39   38   40   42                                                  
CONECT   40   34   39   41                                                  
CONECT   41   40                                                            
CONECT   42   39                                                            
CONECT   43   44                                                            
CONECT   44    4   43   45                                                  
CONECT   45   44   46   53                                                  
CONECT   46    2   45   47                                                  
CONECT   47   46   48                                                       
CONECT   48    8   47   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51    9   50   52                                                  
CONECT   52   51                                                            
CONECT   53   45                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0037090
HETATM    1  O1  UNL     1       1.484  -5.348  -1.542  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.739  -4.856  -0.259  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.783  -3.760  -0.278  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.965  -3.334   1.033  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.787  -2.229   1.142  1.00  0.00           C  
HETATM    6  O3  UNL     1       3.026  -1.072   1.173  1.00  0.00           O  
HETATM    7  C4  UNL     1       3.030  -0.041   2.063  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.888  -0.008   3.140  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.820   1.085   3.990  1.00  0.00           C  
HETATM   10  O4  UNL     1       4.709   1.091   5.079  1.00  0.00           O  
HETATM   11  C7  UNL     1       2.931   2.106   3.773  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.052   2.095   2.690  1.00  0.00           C  
HETATM   13  O5  UNL     1       1.213   3.051   2.482  1.00  0.00           O1+
HETATM   14  C9  UNL     1       0.339   3.114   1.469  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.521   4.271   1.397  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.277   5.352   2.254  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.098   6.481   2.240  1.00  0.00           C  
HETATM   18  O6  UNL     1      -0.845   7.551   3.098  1.00  0.00           O  
HETATM   19  C13 UNL     1      -2.163   6.566   1.392  1.00  0.00           C  
HETATM   20  O7  UNL     1      -2.990   7.711   1.381  1.00  0.00           O  
HETATM   21  C14 UNL     1      -2.424   5.526   0.546  1.00  0.00           C  
HETATM   22  O8  UNL     1      -3.507   5.618  -0.310  1.00  0.00           O  
HETATM   23  C15 UNL     1      -1.590   4.398   0.571  1.00  0.00           C  
HETATM   24  C16 UNL     1       0.339   2.067   0.577  1.00  0.00           C  
HETATM   25  O9  UNL     1      -0.521   2.079  -0.466  1.00  0.00           O  
HETATM   26  C17 UNL     1      -0.724   1.155  -1.506  1.00  0.00           C  
HETATM   27  O10 UNL     1      -0.368   1.759  -2.666  1.00  0.00           O  
HETATM   28  C18 UNL     1      -1.081   1.629  -3.794  1.00  0.00           C  
HETATM   29  C19 UNL     1      -0.929   2.959  -4.559  1.00  0.00           C  
HETATM   30  O11 UNL     1      -1.419   3.944  -3.684  1.00  0.00           O  
HETATM   31  C20 UNL     1      -2.541   1.378  -3.658  1.00  0.00           C  
HETATM   32  O12 UNL     1      -2.756   0.015  -3.971  1.00  0.00           O  
HETATM   33  C21 UNL     1      -3.019   1.544  -2.231  1.00  0.00           C  
HETATM   34  O13 UNL     1      -4.368   1.295  -2.094  1.00  0.00           O  
HETATM   35  C22 UNL     1      -2.144   0.660  -1.394  1.00  0.00           C  
HETATM   36  O14 UNL     1      -2.176  -0.679  -1.795  1.00  0.00           O  
HETATM   37  C23 UNL     1      -2.541  -1.523  -0.762  1.00  0.00           C  
HETATM   38  O15 UNL     1      -1.472  -2.393  -0.428  1.00  0.00           O  
HETATM   39  C24 UNL     1      -1.830  -2.988   0.768  1.00  0.00           C  
HETATM   40  C25 UNL     1      -2.878  -4.073   0.504  1.00  0.00           C  
HETATM   41  O16 UNL     1      -2.322  -5.146  -0.202  1.00  0.00           O  
HETATM   42  C26 UNL     1      -4.049  -3.461  -0.196  1.00  0.00           C  
HETATM   43  O17 UNL     1      -4.767  -4.454  -0.898  1.00  0.00           O  
HETATM   44  C27 UNL     1      -3.666  -2.405  -1.216  1.00  0.00           C  
HETATM   45  O18 UNL     1      -4.838  -1.699  -1.514  1.00  0.00           O  
HETATM   46  C28 UNL     1       1.247   1.012   0.785  1.00  0.00           C  
HETATM   47  C29 UNL     1       2.124   1.008   1.851  1.00  0.00           C  
HETATM   48  C30 UNL     1       4.865  -2.200   0.074  1.00  0.00           C  
HETATM   49  O19 UNL     1       4.456  -1.705  -1.136  1.00  0.00           O  
HETATM   50  C31 UNL     1       5.276  -3.663  -0.145  1.00  0.00           C  
HETATM   51  O20 UNL     1       5.523  -4.303   1.056  1.00  0.00           O  
HETATM   52  C32 UNL     1       4.085  -4.282  -0.877  1.00  0.00           C  
HETATM   53  O21 UNL     1       4.195  -5.654  -0.788  1.00  0.00           O  
HETATM   54  H1  UNL     1       2.299  -5.256  -2.086  1.00  0.00           H  
HETATM   55  H2  UNL     1       0.756  -4.475   0.112  1.00  0.00           H  
HETATM   56  H3  UNL     1       2.013  -5.718   0.371  1.00  0.00           H  
HETATM   57  H4  UNL     1       2.374  -2.940  -0.913  1.00  0.00           H  
HETATM   58  H5  UNL     1       4.345  -2.324   2.096  1.00  0.00           H  
HETATM   59  H6  UNL     1       4.613  -0.808   3.343  1.00  0.00           H  
HETATM   60  H7  UNL     1       5.616   1.520   4.933  1.00  0.00           H  
HETATM   61  H8  UNL     1       2.898   2.941   4.444  1.00  0.00           H  
HETATM   62  H9  UNL     1       0.566   5.282   2.917  1.00  0.00           H  
HETATM   63  H10 UNL     1      -1.426   8.369   3.101  1.00  0.00           H  
HETATM   64  H11 UNL     1      -3.776   7.763   0.748  1.00  0.00           H  
HETATM   65  H12 UNL     1      -3.786   4.911  -0.965  1.00  0.00           H  
HETATM   66  H13 UNL     1      -1.877   3.626  -0.117  1.00  0.00           H  
HETATM   67  H14 UNL     1      -0.080   0.243  -1.324  1.00  0.00           H  
HETATM   68  H15 UNL     1      -0.582   0.885  -4.487  1.00  0.00           H  
HETATM   69  H16 UNL     1      -1.572   2.960  -5.461  1.00  0.00           H  
HETATM   70  H17 UNL     1       0.117   3.184  -4.757  1.00  0.00           H  
HETATM   71  H18 UNL     1      -1.067   4.829  -3.973  1.00  0.00           H  
HETATM   72  H19 UNL     1      -3.151   1.953  -4.369  1.00  0.00           H  
HETATM   73  H20 UNL     1      -3.670  -0.266  -3.814  1.00  0.00           H  
HETATM   74  H21 UNL     1      -2.833   2.603  -1.975  1.00  0.00           H  
HETATM   75  H22 UNL     1      -4.927   2.073  -1.902  1.00  0.00           H  
HETATM   76  H23 UNL     1      -2.433   0.744  -0.317  1.00  0.00           H  
HETATM   77  H24 UNL     1      -2.758  -0.988   0.171  1.00  0.00           H  
HETATM   78  H25 UNL     1      -2.384  -2.216   1.372  1.00  0.00           H  
HETATM   79  H26 UNL     1      -1.021  -3.447   1.332  1.00  0.00           H  
HETATM   80  H27 UNL     1      -3.164  -4.457   1.496  1.00  0.00           H  
HETATM   81  H28 UNL     1      -2.936  -5.908  -0.062  1.00  0.00           H  
HETATM   82  H29 UNL     1      -4.761  -3.066   0.568  1.00  0.00           H  
HETATM   83  H30 UNL     1      -5.609  -4.094  -1.270  1.00  0.00           H  
HETATM   84  H31 UNL     1      -3.359  -2.955  -2.130  1.00  0.00           H  
HETATM   85  H32 UNL     1      -5.268  -1.369  -0.664  1.00  0.00           H  
HETATM   86  H33 UNL     1       1.260   0.197   0.108  1.00  0.00           H  
HETATM   87  H34 UNL     1       5.723  -1.627   0.479  1.00  0.00           H  
HETATM   88  H35 UNL     1       5.091  -1.023  -1.521  1.00  0.00           H  
HETATM   89  H36 UNL     1       6.189  -3.650  -0.771  1.00  0.00           H  
HETATM   90  H37 UNL     1       6.329  -4.853   0.956  1.00  0.00           H  
HETATM   91  H38 UNL     1       4.130  -3.938  -1.924  1.00  0.00           H  
HETATM   92  H39 UNL     1       4.072  -5.946   0.155  1.00  0.00           H  
CONECT    1    2   54
CONECT    2    3   55   56
CONECT    3    4   52   57
CONECT    4    5
CONECT    5    6   48   58
CONECT    6    7
CONECT    7    8    8   47
CONECT    8    9   59
CONECT    9   10   11   11
CONECT   10   60
CONECT   11   12   61
CONECT   12   13   13   47
CONECT   13   14
CONECT   14   15   24   24
CONECT   15   16   16   23
CONECT   16   17   62
CONECT   17   18   19   19
CONECT   18   63
CONECT   19   20   21
CONECT   20   64
CONECT   21   22   23   23
CONECT   22   65
CONECT   23   66
CONECT   24   25   46
CONECT   25   26
CONECT   26   27   35   67
CONECT   27   28
CONECT   28   29   31   68
CONECT   29   30   69   70
CONECT   30   71
CONECT   31   32   33   72
CONECT   32   73
CONECT   33   34   35   74
CONECT   34   75
CONECT   35   36   76
CONECT   36   37
CONECT   37   38   44   77
CONECT   38   39
CONECT   39   40   78   79
CONECT   40   41   42   80
CONECT   41   81
CONECT   42   43   44   82
CONECT   43   83
CONECT   44   45   84
CONECT   45   85
CONECT   46   47   47   86
CONECT   48   49   50   87
CONECT   49   88
CONECT   50   51   52   89
CONECT   51   90
CONECT   52   53   91
CONECT   53   92
END

HMDB0037090
     RDKit          3D
Delphinidin 3-lathyroside 5-glucoside
 92 97  0  0  0  0  0  0  0  0999 V2000
    1.4840   -5.3478   -1.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389   -4.8564   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829   -3.7599   -0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645   -3.3344    1.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872   -2.2291    1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259   -1.0719    1.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -0.0408    2.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881   -0.0078    3.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204    1.0853    3.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7090    1.0907    5.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307    2.1058    3.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516    2.0954    2.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    3.0512    2.4815 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.3388    3.1136    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209    4.2705    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770    5.3521    2.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983    6.4810    2.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453    7.5508    3.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629    6.5661    1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9902    7.7114    1.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245    5.5257    0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068    5.6181   -0.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904    4.3978    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390    2.0667    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205    2.0792   -0.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243    1.1549   -1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680    1.7593   -2.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0805    1.6289   -3.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    2.9594   -4.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192    3.9444   -3.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414    1.3785   -3.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557    0.0149   -3.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187    1.5439   -2.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3683    1.2954   -2.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    0.6600   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -0.6787   -1.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5408   -1.5231   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717   -2.3928   -0.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299   -2.9885    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782   -4.0733    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216   -5.1461   -0.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494   -3.4613   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7671   -4.4540   -0.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6663   -2.4055   -1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -1.6992   -1.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468    1.0125    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    1.0081    1.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649   -2.1997    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4562   -1.7054   -1.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2762   -3.6628   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5226   -4.3026    1.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851   -4.2819   -0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -5.6541   -0.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -5.2560   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561   -4.4755    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133   -5.7177    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -2.9403   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452   -2.3242    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134   -0.8082    3.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160    1.5205    4.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980    2.9409    4.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658    5.2819    2.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260    8.3686    3.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760    7.7626    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861    4.9106   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772    3.6262   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805    0.2430   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823    0.8845   -4.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721    2.9603   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1169    3.1840   -4.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674    4.8285   -3.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506    1.9530   -4.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6701   -0.2659   -3.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334    2.6033   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273    2.0728   -1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326    0.7440   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577   -0.9878    0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839   -2.2157    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210   -3.4467    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1641   -4.4574    1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364   -5.9082   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7614   -3.0658    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091   -4.0943   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591   -2.9552   -2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2682   -1.3694   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    0.1967    0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227   -1.6273    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908   -1.0226   -1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1886   -3.6500   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3290   -4.8531    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1296   -3.9381   -1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724   -5.9463    0.1554 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  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 24 46  1  0
 46 47  2  0
  5 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52  3  1  0
 47  7  1  0
 47 12  1  0
 23 15  1  0
 35 26  1  0
 44 37  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  0
  5 58  1  0
  8 59  1  0
 10 60  1  0
 11 61  1  0
 16 62  1  0
 18 63  1  0
 20 64  1  0
 22 65  1  0
 23 66  1  0
 26 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 33 74  1  0
 34 75  1  0
 35 76  1  0
 37 77  1  0
 39 78  1  0
 39 79  1  0
 40 80  1  0
 41 81  1  0
 42 82  1  0
 43 83  1  0
 44 84  1  0
 45 85  1  0
 46 86  1  0
 48 87  1  0
 49 88  1  0
 50 89  1  0
 51 90  1  0
 52 91  1  0
 53 92  1  0
M  CHG  1  13   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Delphinidin 5-glucoside 3-lathyroside	HMDB

Chemical Formula

C₃₂H₃₉O₂₁

Average Molecular Weight

759.6395

Monoisotopic Molecular Weight

759.19838331

IUPAC Name

3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium

Traditional Name

3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=C3C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(=[O+]C3=CC(O)=C2)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C32H38O21/c33-6-18-22(41)24(43)27(46)31(51-18)49-16-4-10(35)3-15-11(16)5-17(28(48-15)9-1-12(36)20(39)13(37)2-9)50-32-29(25(44)23(42)19(7-34)52-32)53-30-26(45)21(40)14(38)8-47-30/h1-5,14,18-19,21-27,29-34,38,40-46H,6-8H2,(H3-,35,36,37,39)/p+1

InChI Key

SVKUZBZQDMYGEP-UHFFFAOYSA-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
7-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Benzenetriol
Pyrogallol derivative
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Oxane
Heteroaromatic compound
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Alcohol
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: HMDB0037090)
Cytoplasm (HMDB: HMDB0037090)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037090)

Source

Exogenous

Exogenous (HMDB: HMDB0037090)

Food

Food (HMDB: HMDB0037090)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0037090)
Fabaceae (HMDB: HMDB0037090)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037090)

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	4.51 g/L	ALOGPS
logP	-0.63	ALOGPS
logP	-4	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	6.61	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	9	ChemAxon
Refractivity	176.83 m³·mol⁻¹	ChemAxon
Polarizability	72.24 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]+	251.514	30932474
DeepCCS	[M-H]-	249.69	30932474
DeepCCS	[M-2H]-	283.178	30932474
DeepCCS	[M+Na]+	257.12	30932474
AllCCS	[M+H]+	251.8	32859911
AllCCS	[M+H-H2O]+	251.5	32859911
AllCCS	[M+NH4]+	252.1	32859911
AllCCS	[M+Na]+	252.1	32859911
AllCCS	[M-H]-	249.9	32859911
AllCCS	[M+Na-2H]-	253.5	32859911
AllCCS	[M+HCOO]-	257.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.08 minutes	32390414
Predicted by Siyang on May 30, 2022	12.3626 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.6 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	425.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	898.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	223.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	85.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	197.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	84.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	377.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	378.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1074.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	710.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	146.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1141.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	250.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	302.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	648.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	711.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	623.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Delphinidin 3-lathyroside 5-glucoside	OCC1OC(OC2=C3C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(=[O+]C3=CC(O)=C2)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	6045.7	Standard polar	33892256
Delphinidin 3-lathyroside 5-glucoside	OCC1OC(OC2=C3C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(=[O+]C3=CC(O)=C2)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	6402.7	Standard non polar	33892256
Delphinidin 3-lathyroside 5-glucoside	OCC1OC(OC2=C3C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(=[O+]C3=CC(O)=C2)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	7018.6	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 - Delphinidin 3-lathyroside 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 - Delphinidin 3-lathyroside 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 - Delphinidin 3-lathyroside 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 - Delphinidin 3-lathyroside 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 - Delphinidin 3-lathyroside 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 - Delphinidin 3-lathyroside 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 - Delphinidin 3-lathyroside 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 - Delphinidin 3-lathyroside 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 - Delphinidin 3-lathyroside 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 - Delphinidin 3-lathyroside 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 - Delphinidin 3-lathyroside 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 - Delphinidin 3-lathyroside 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 - Delphinidin 3-lathyroside 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 - Delphinidin 3-lathyroside 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 - Delphinidin 3-lathyroside 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 - Delphinidin 3-lathyroside 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 - Delphinidin 3-lathyroside 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 - Delphinidin 3-lathyroside 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 - Delphinidin 3-lathyroside 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 - Delphinidin 3-lathyroside 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 - Delphinidin 3-lathyroside 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 - Delphinidin 3-lathyroside 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 - Delphinidin 3-lathyroside 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 - Delphinidin 3-lathyroside 5-glucoside GC-MS (TBDMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-lathyroside 5-glucoside GC-MS (TBDMS_1_12) - 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 - Delphinidin 3-lathyroside 5-glucoside 10V, Positive-QTOF	splash10-03di-0400000900-ab094bc1b7875ef293e7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-lathyroside 5-glucoside 20V, Positive-QTOF	splash10-0bti-0610000900-c7bbcd2118a87f52147a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-lathyroside 5-glucoside 40V, Positive-QTOF	splash10-03di-5900000100-d5e23378b6de5482f682	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-lathyroside 5-glucoside 10V, Negative-QTOF	splash10-0a4i-2821000900-1ab6262456197934e117	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-lathyroside 5-glucoside 20V, Negative-QTOF	splash10-0532-2900000100-07500d28868f04562365	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-lathyroside 5-glucoside 40V, Negative-QTOF	splash10-0006-9400000000-0fbfe6dfd1c054f28653	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-lathyroside 5-glucoside 10V, Positive-QTOF	splash10-00or-0000509200-15d2fd3eab4550e66122	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-lathyroside 5-glucoside 20V, Positive-QTOF	splash10-0mmi-0002449100-afd65ae89ce7ef63cbdf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-lathyroside 5-glucoside 40V, Positive-QTOF	splash10-00kb-2911741100-ca11a6badededa5ebec6	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB017208

KNApSAcK ID

C00006715

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74818467

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Delphinidin 3-lathyroside 5-glucoside (HMDB0037090)

MOL for HMDB0037090 (Delphinidin 3-lathyroside 5-glucoside)

3D MOL for HMDB0037090 (Delphinidin 3-lathyroside 5-glucoside)

3D SDF for HMDB0037090 (Delphinidin 3-lathyroside 5-glucoside)

3D-SDF for HMDB0037090 (Delphinidin 3-lathyroside 5-glucoside)

PDB for HMDB0037090 (Delphinidin 3-lathyroside 5-glucoside)

3D PDB for HMDB0037090 (Delphinidin 3-lathyroside 5-glucoside)

SMILES for HMDB0037090 (Delphinidin 3-lathyroside 5-glucoside)

INCHI for HMDB0037090 (Delphinidin 3-lathyroside 5-glucoside)

Structure for HMDB0037090 (Delphinidin 3-lathyroside 5-glucoside)

3D Structure for HMDB0037090 (Delphinidin 3-lathyroside 5-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra