MiMeDB: Showing metabocard for Cyanidin 3-sambubioside (MMDBc0052975)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-05-16 21:10:42 UTC

Update Date

2024-04-30 20:45:30 UTC

Metabolite ID

MMDBc0052975

Metabolite Identification

Common Name

Cyanidin 3-sambubioside

Description

Cyanidin 3-sambubioside, also known as cyanidin 3-xyloglucoside or sambicyanin, belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Cyanidin 3-sambubioside is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Cyanidin 3-sambubioside.

Structure

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


  Mrv1652309042000392D          

 41 45  0  0  0  0            999 V2000
   -2.8570    1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    3.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.4429    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7151   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -3.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -2.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    2.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    2.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    2.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    2.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 41  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
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  CHG  1  17   1
M  END

HMDB0037976
     RDKit          3D
Cyanidin 3-sambubioside
 70 74  0  0  0  0  0  0  0  0999 V2000
    0.7115   -3.7929   -4.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661   -3.0324   -3.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -3.3239   -2.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671   -2.6715   -1.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932   -1.3173   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947   -0.7643   -0.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917    0.2491   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    0.8855   -1.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817    1.9039   -1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258    2.5843   -3.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9752    2.2636   -4.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401    3.6110   -3.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3951    3.9275   -2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3214    4.9660   -2.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574    3.2613   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357    2.2193   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290    1.6105    0.3117 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.3738    0.6107    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370   -0.0037    1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -1.0237    2.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979   -1.5286    3.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703   -1.0171    4.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -1.5754    5.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812    0.0169    4.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677    0.5625    4.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172    0.5099    2.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336   -1.2658   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846   -1.0502    0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626    0.1109    0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095    0.9826    1.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209    2.2556    1.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828    2.3766    1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001    2.7704    0.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886    1.1912    1.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8041    1.3088    3.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508   -0.1165    1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -0.4145    3.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175   -2.4953   -1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529   -3.4487   -0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -3.1272   -2.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -4.3374   -2.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -3.9175   -5.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -3.3236   -3.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0842   -1.9656   -4.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094   -4.4176   -2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853   -0.9084   -2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773    0.6092   -2.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775    1.5815   -4.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805    4.1585   -4.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8867    5.2182   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8505    3.5062   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515   -1.4671    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407   -2.3397    3.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461   -1.2975    6.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2195    0.2105    5.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913    1.3262    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789   -0.4063   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369    0.6455   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135    2.8847    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    2.6837    2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350    3.2457    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061    2.4389   -0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617    1.1231    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4380    0.5597    3.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989   -0.9415    1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302    0.3257    3.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966   -2.3163   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -4.3298   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202   -2.4720   -3.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581   -4.2857   -2.1789 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  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
  5 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 27 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  3  1  0
 18  7  1  0
 26 19  1  0
 36 29  1  0
 16  9  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  5 46  1  0
  8 47  1  0
 11 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 20 52  1  0
 21 53  1  0
 23 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 29 58  1  0
 31 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
 35 64  1  0
 36 65  1  0
 37 66  1  0
 38 67  1  0
 39 68  1  0
 40 69  1  0
 41 70  1  0
M  CHG  1  17   1
M  END


  Mrv1652309042000392D          

 41 45  0  0  0  0            999 V2000
   -2.8570    1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    3.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.4429    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7151   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -3.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -2.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    2.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    2.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    2.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    2.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 41  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
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  CHG  1  17   1
M  END
> <DATABASE_ID>
MMDBc0052975

> <DATABASE_NAME>
MIME

> <SMILES>
OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p+1

> <INCHI_KEY>
ZPPQIOUITZSYAO-UHFFFAOYSA-O

> <FORMULA>
C26H29O15

> <MOLECULAR_WEIGHT>
581.4995

> <EXACT_MASS>
581.150645258

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
55.5681923786747

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <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}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-1.0571999999999988

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.457956983966169

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.388326660659691

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486922638145236

> <JCHEM_POLAR_SURFACE_AREA>
252.35999999999993

> <JCHEM_REFRACTIVITY>
142.70829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037976
     RDKit          3D
Cyanidin 3-sambubioside
 70 74  0  0  0  0  0  0  0  0999 V2000
    0.7115   -3.7929   -4.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661   -3.0324   -3.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -3.3239   -2.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671   -2.6715   -1.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932   -1.3173   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947   -0.7643   -0.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917    0.2491   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    0.8855   -1.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817    1.9039   -1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258    2.5843   -3.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9752    2.2636   -4.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401    3.6110   -3.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3951    3.9275   -2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3214    4.9660   -2.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574    3.2613   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357    2.2193   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290    1.6105    0.3117 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.3738    0.6107    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370   -0.0037    1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -1.0237    2.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979   -1.5286    3.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703   -1.0171    4.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -1.5754    5.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812    0.0169    4.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677    0.5625    4.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172    0.5099    2.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336   -1.2658   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846   -1.0502    0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626    0.1109    0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095    0.9826    1.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209    2.2556    1.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828    2.3766    1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001    2.7704    0.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886    1.1912    1.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8041    1.3088    3.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508   -0.1165    1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -0.4145    3.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175   -2.4953   -1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529   -3.4487   -0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -3.1272   -2.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -4.3374   -2.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -3.9175   -5.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -3.3236   -3.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0842   -1.9656   -4.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094   -4.4176   -2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853   -0.9084   -2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773    0.6092   -2.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775    1.5815   -4.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805    4.1585   -4.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8867    5.2182   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8505    3.5062   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515   -1.4671    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407   -2.3397    3.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461   -1.2975    6.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2195    0.2105    5.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913    1.3262    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789   -0.4063   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369    0.6455   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135    2.8847    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    2.6837    2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350    3.2457    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061    2.4389   -0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617    1.1231    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4380    0.5597    3.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989   -0.9415    1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302    0.3257    3.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966   -2.3163   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -4.3298   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202   -2.4720   -3.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581   -4.2857   -2.1789 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  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
  5 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 27 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  3  1  0
 18  7  1  0
 26 19  1  0
 36 29  1  0
 16  9  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  5 46  1  0
  8 47  1  0
 11 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 20 52  1  0
 21 53  1  0
 23 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 29 58  1  0
 31 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
 35 64  1  0
 36 65  1  0
 37 66  1  0
 38 67  1  0
 39 68  1  0
 40 69  1  0
 41 70  1  0
M  CHG  1  17   1
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  O   UNK     0      -5.333   1.926   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.333   0.386   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  -0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -1.924   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.333  -2.693   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -1.924   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   0.386   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.335  -0.384   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.000   0.386   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.000   1.924   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.335   2.693   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.335   4.233   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   5.003   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.667   6.543   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -8.002  -2.693   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.667  -2.693   0.000  0.00  0.00           O+1
HETATM   18  C   UNK     0      -1.335  -1.924   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.000  -2.693   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.000  -4.233   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -5.003   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334  -6.543   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.333   0.384   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.333   1.926   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668   2.696   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.002   1.926   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334  -1.924   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -2.693   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -4.233   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.001  -5.003   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.000   6.543   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.000   5.006   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334   4.236   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   2.696   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.667   1.926   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.001   2.696   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.001   4.233   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.333   5.003   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668   4.233   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.002   5.006   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.667   5.006   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   34                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   32                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16    4                                                            
CONECT   17    6   18                                                       
CONECT   18    9   17   19                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   23   25   36                                                  
CONECT   25   24   26   39                                                  
CONECT   26   25                                                            
CONECT   27   19   28                                                       
CONECT   28   27   29                                                       
CONECT   29   21   28   30                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   13   31   33                                                  
CONECT   33   32   34   41                                                  
CONECT   34   11   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36   24   35   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   25   38   40                                                  
CONECT   40   39                                                            
CONECT   41   33                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0037976
HETATM    1  O1  UNL     1       0.711  -3.793  -4.740  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.066  -3.032  -3.840  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.470  -3.324  -2.463  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.167  -2.672  -1.442  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.193  -1.317  -1.308  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.695  -0.764  -0.399  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.592   0.249  -0.545  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.683   0.885  -1.786  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.582   1.904  -1.938  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.726   2.584  -3.150  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.975   2.264  -4.239  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.640   3.611  -3.284  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.395   3.928  -2.174  1.00  0.00           C  
HETATM   14  O5  UNL     1      -5.321   4.966  -2.306  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.257   3.261  -0.979  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.336   2.219  -0.828  1.00  0.00           C  
HETATM   17  O6  UNL     1      -3.229   1.610   0.312  1.00  0.00           O1+
HETATM   18  C12 UNL     1      -2.374   0.611   0.527  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.337  -0.004   1.849  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.548  -1.024   2.269  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.598  -1.529   3.549  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.470  -1.017   4.496  1.00  0.00           C  
HETATM   23  O7  UNL     1      -2.467  -1.575   5.768  1.00  0.00           O  
HETATM   24  C17 UNL     1      -3.281   0.017   4.096  1.00  0.00           C  
HETATM   25  O8  UNL     1      -4.168   0.563   5.000  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.217   0.510   2.811  1.00  0.00           C  
HETATM   27  C19 UNL     1       1.634  -1.266  -0.820  1.00  0.00           C  
HETATM   28  O9  UNL     1       1.685  -1.050   0.550  1.00  0.00           O  
HETATM   29  C20 UNL     1       2.363   0.111   0.858  1.00  0.00           C  
HETATM   30  O10 UNL     1       1.509   0.983   1.527  1.00  0.00           O  
HETATM   31  C21 UNL     1       2.021   2.256   1.640  1.00  0.00           C  
HETATM   32  C22 UNL     1       3.483   2.377   1.451  1.00  0.00           C  
HETATM   33  O11 UNL     1       3.800   2.770   0.130  1.00  0.00           O  
HETATM   34  C23 UNL     1       4.289   1.191   1.865  1.00  0.00           C  
HETATM   35  O12 UNL     1       4.804   1.309   3.149  1.00  0.00           O  
HETATM   36  C24 UNL     1       3.551  -0.117   1.768  1.00  0.00           C  
HETATM   37  O13 UNL     1       3.077  -0.415   3.064  1.00  0.00           O  
HETATM   38  C25 UNL     1       2.418  -2.495  -1.143  1.00  0.00           C  
HETATM   39  O14 UNL     1       2.253  -3.449  -0.135  1.00  0.00           O  
HETATM   40  C26 UNL     1       1.971  -3.127  -2.458  1.00  0.00           C  
HETATM   41  O15 UNL     1       2.652  -4.337  -2.574  1.00  0.00           O  
HETATM   42  H1  UNL     1       0.248  -3.917  -5.588  1.00  0.00           H  
HETATM   43  H2  UNL     1      -1.127  -3.324  -3.923  1.00  0.00           H  
HETATM   44  H3  UNL     1       0.084  -1.966  -4.051  1.00  0.00           H  
HETATM   45  H4  UNL     1       0.309  -4.418  -2.293  1.00  0.00           H  
HETATM   46  H5  UNL     1       0.185  -0.908  -2.324  1.00  0.00           H  
HETATM   47  H6  UNL     1      -1.077   0.609  -2.624  1.00  0.00           H  
HETATM   48  H7  UNL     1      -1.277   1.582  -4.371  1.00  0.00           H  
HETATM   49  H8  UNL     1      -3.781   4.159  -4.200  1.00  0.00           H  
HETATM   50  H9  UNL     1      -5.887   5.218  -1.510  1.00  0.00           H  
HETATM   51  H10 UNL     1      -4.850   3.506  -0.099  1.00  0.00           H  
HETATM   52  H11 UNL     1      -0.852  -1.467   1.594  1.00  0.00           H  
HETATM   53  H12 UNL     1      -0.941  -2.340   3.811  1.00  0.00           H  
HETATM   54  H13 UNL     1      -3.046  -1.298   6.537  1.00  0.00           H  
HETATM   55  H14 UNL     1      -4.219   0.210   5.933  1.00  0.00           H  
HETATM   56  H15 UNL     1      -3.891   1.326   2.578  1.00  0.00           H  
HETATM   57  H16 UNL     1       2.179  -0.406  -1.313  1.00  0.00           H  
HETATM   58  H17 UNL     1       2.737   0.646  -0.040  1.00  0.00           H  
HETATM   59  H18 UNL     1       1.513   2.885   0.859  1.00  0.00           H  
HETATM   60  H19 UNL     1       1.657   2.684   2.617  1.00  0.00           H  
HETATM   61  H20 UNL     1       3.835   3.246   2.083  1.00  0.00           H  
HETATM   62  H21 UNL     1       4.706   2.439  -0.131  1.00  0.00           H  
HETATM   63  H22 UNL     1       5.162   1.123   1.151  1.00  0.00           H  
HETATM   64  H23 UNL     1       5.438   0.560   3.299  1.00  0.00           H  
HETATM   65  H24 UNL     1       4.199  -0.941   1.421  1.00  0.00           H  
HETATM   66  H25 UNL     1       3.230   0.326   3.694  1.00  0.00           H  
HETATM   67  H26 UNL     1       3.497  -2.316  -1.242  1.00  0.00           H  
HETATM   68  H27 UNL     1       2.332  -4.330  -0.550  1.00  0.00           H  
HETATM   69  H28 UNL     1       2.320  -2.472  -3.266  1.00  0.00           H  
HETATM   70  H29 UNL     1       3.558  -4.286  -2.179  1.00  0.00           H  
CONECT    1    2   42
CONECT    2    3   43   44
CONECT    3    4   40   45
CONECT    4    5
CONECT    5    6   27   46
CONECT    6    7
CONECT    7    8    8   18
CONECT    8    9   47
CONECT    9   10   10   16
CONECT   10   11   12
CONECT   11   48
CONECT   12   13   13   49
CONECT   13   14   15
CONECT   14   50
CONECT   15   16   16   51
CONECT   16   17
CONECT   17   18   18
CONECT   18   19
CONECT   19   20   20   26
CONECT   20   21   52
CONECT   21   22   22   53
CONECT   22   23   24
CONECT   23   54
CONECT   24   25   26   26
CONECT   25   55
CONECT   26   56
CONECT   27   28   38   57
CONECT   28   29
CONECT   29   30   36   58
CONECT   30   31
CONECT   31   32   59   60
CONECT   32   33   34   61
CONECT   33   62
CONECT   34   35   36   63
CONECT   35   64
CONECT   36   37   65
CONECT   37   66
CONECT   38   39   40   67
CONECT   39   68
CONECT   40   41   69
CONECT   41   70
END

HMDB0037976
     RDKit          3D
Cyanidin 3-sambubioside
 70 74  0  0  0  0  0  0  0  0999 V2000
    0.7115   -3.7929   -4.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661   -3.0324   -3.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -3.3239   -2.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671   -2.6715   -1.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932   -1.3173   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947   -0.7643   -0.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917    0.2491   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    0.8855   -1.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817    1.9039   -1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258    2.5843   -3.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9752    2.2636   -4.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401    3.6110   -3.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3951    3.9275   -2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3214    4.9660   -2.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574    3.2613   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357    2.2193   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290    1.6105    0.3117 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.3738    0.6107    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370   -0.0037    1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -1.0237    2.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979   -1.5286    3.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703   -1.0171    4.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -1.5754    5.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812    0.0169    4.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677    0.5625    4.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172    0.5099    2.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336   -1.2658   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846   -1.0502    0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626    0.1109    0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095    0.9826    1.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209    2.2556    1.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828    2.3766    1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001    2.7704    0.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886    1.1912    1.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8041    1.3088    3.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508   -0.1165    1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -0.4145    3.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175   -2.4953   -1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529   -3.4487   -0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -3.1272   -2.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -4.3374   -2.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -3.9175   -5.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -3.3236   -3.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0842   -1.9656   -4.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094   -4.4176   -2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853   -0.9084   -2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773    0.6092   -2.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775    1.5815   -4.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805    4.1585   -4.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8867    5.2182   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8505    3.5062   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515   -1.4671    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407   -2.3397    3.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461   -1.2975    6.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2195    0.2105    5.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913    1.3262    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789   -0.4063   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369    0.6455   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135    2.8847    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    2.6837    2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350    3.2457    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061    2.4389   -0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617    1.1231    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4380    0.5597    3.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989   -0.9415    1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302    0.3257    3.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966   -2.3163   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -4.3298   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202   -2.4720   -3.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581   -4.2857   -2.1789 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  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
  5 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 27 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  3  1  0
 18  7  1  0
 26 19  1  0
 36 29  1  0
 16  9  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  5 46  1  0
  8 47  1  0
 11 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 20 52  1  0
 21 53  1  0
 23 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 29 58  1  0
 31 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
 35 64  1  0
 36 65  1  0
 37 66  1  0
 38 67  1  0
 39 68  1  0
 40 69  1  0
 41 70  1  0
M  CHG  1  17   1
M  END

Synonyms

Value	Source
Cyanidin 3-O-sambubiosyl 5-O-glucoside	HMDB
Cyanidin 3-sambubioside-5-glucoside	HMDB
Cyanidin 5-glucoside 3-sambubioside	HMDB
Cyanidin 3-O-sambubioside	HMDB
Cyanidin 3-O-xylosyl-glucoside	HMDB
Cyanidin 3-xyloglucoside	HMDB
Sambicyanin	HMDB
Sambucicyanin	HMDB
3,5,7,3',4'-Pentahydroxyflavylium-3-O-beta-D-xylopyranosyl-(1-2)-beta-D-glucopyranoside	HMDB
Cyanidin 3-O-(2-O-xylopyranosylglycopyranoside)	HMDB
Cyanidin-3-O-sambubioside	HMDB

Molecular Formula

C₂₆H₂₉O₁₅

Average Mass

581.4995

Monoisotopic Mass

581.150645258

IUPAC Name

3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

Traditional Name

3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p+1

InChI Key

ZPPQIOUITZSYAO-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.21 g/L	ALOGPS
logP	0.33	ALOGPS
logP	-1.1	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	252.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	142.71 m³·mol⁻¹	ChemAxon
Polarizability	55.57 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0jb9-5320390000-6070f2097d37e2d8db5a	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0079-6601039000-59b9d9d967bd237eadfa	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Cyanidin 3-sambubioside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-Q-TOF/MS 25V, positive	splash10-000i-0090010000-080bf30b69192191a816	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-Q-TOF/MS 25V, negative	splash10-003r-0090050000-bd9aff55bbefad06b6dd	2020-07-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0210090000-1c46ad67cc42378335ac	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01u0-1610090000-50444f2d0eafa2b476c8	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03e9-6900010000-3b0e4f005d0139a3d09c	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-2621090000-b4190bb606d7982f2822	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001j-2900010000-82b1770b6b4eb3adbcf5	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9400000000-ac03f23619068374364c	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03e9-0020190000-5370b4a29813063cbeea	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001r-0351950000-9534cae6c7d8c487cacc	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-046r-7591020000-32c3675cd2356433b9f2	2021-09-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191942	Catechol O-methyltransferase	Unknown	P21964	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Basidiomycota	8	Human feces
Eukaryota/Fungi	Ascomycota	2

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0037976

DrugBank ID

Not Available

Phenol Explorer Compound ID

FooDB ID

FDB017165

KNApSAcK ID

C00006673

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

74976933

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for Cyanidin 3-sambubioside (MMDBc0052975)

MOL for #<Metabolite:0x00007fecc40cd650>

3D MOL for #<Metabolite:0x00007fecc40cd650>

3D SDF for #<Metabolite:0x00007fecc40cd650>

3D-SDF for #<Metabolite:0x00007fecc40cd650>

PDB for #<Metabolite:0x00007fecc40cd650>

3D PDB for #<Metabolite:0x00007fecc40cd650>

SMILES for #<Metabolite:0x00007fecc40cd650>

INCHI for #<Metabolite:0x00007fecc40cd650>

Structure for #<Metabolite:0x00007fecc40cd650>

3D Structure for #<Metabolite:0x00007fecc40cd650>