Showing metabocard for Delphinidin 3-sambubioside (MMDBc0053055)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-05-16 21:12:58 UTC
Update Date2022-09-01 02:19:38 UTC
Metabolite IDMMDBc0053055
Metabolite Identification
Common NameDelphinidin 3-sambubioside
DescriptionDelphinidin 3-sambubioside 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. Delphinidin 3-sambubioside is found, on average, in the highest concentration within redcurrants (Ribes rubrum). Delphinidin 3-sambubioside has also been detected, but not quantified in, several different foods, such as custard apples (Annona reticulata), white lupines (Lupinus albus), hazelnuts (Corylus), fennels (Foeniculum vulgare), and watercresses (Rorippa nasturtium-aquaticum). This could make delphinidin 3-sambubioside a potential biomarker for the consumption of these foods. Delphinidin 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 Delphinidin 3-sambubioside.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560bdf895710>


  Mrv1652309042000392D          

 42 46  0  0  0  0            999 V2000
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    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  2  0  0  0  0
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 42 24  1  0  0  0  0
 42 25  1  0  0  0  0
M  CHG  1  39   1
M  END
Download

3D MOL for #<Metabolite:0x0000560bdf895710>

HMDB0038003
     RDKit          3D
Delphinidin 3-sambubioside
 71 75  0  0  0  0  0  0  0  0999 V2000
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   -1.8353    3.3234   -3.1401 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
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 40 69  1  0
 41 70  1  0
 42 71  1  0
M  CHG  1  17   1
M  END
Download

3D SDF for #<Metabolite:0x0000560bdf895710>


  Mrv1652309042000392D          

 42 46  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 11  3  2  0  0  0  0
 11 10  1  0  0  0  0
 12  1  1  0  0  0  0
 13  2  2  0  0  0  0
 14  7  1  0  0  0  0
 15  4  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23  8  1  0  0  0  0
 23 16  2  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27  6  1  0  0  0  0
 28  9  1  0  0  0  0
 29 11  1  0  0  0  0
 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
 32 14  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38  7  1  0  0  0  0
 38 25  1  0  0  0  0
 39 15  2  0  0  0  0
 39 23  1  0  0  0  0
 40 16  1  0  0  0  0
 40 26  1  0  0  0  0
 41 17  1  0  0  0  0
 41 26  1  0  0  0  0
 42 24  1  0  0  0  0
 42 25  1  0  0  0  0
M  CHG  1  39   1
M  END
> <DATABASE_ID>
MMDBc0053055

> <DATABASE_NAME>
MIME

> <SMILES>
OCC1OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O16/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8/h1-5,14,17,19-22,24-27,32,34-37H,6-7H2,(H4-,28,29,30,31,33)/p+1

> <INCHI_KEY>
TWYYVOVDSNRIJM-UHFFFAOYSA-O

> <FORMULA>
C26H29O16

> <MOLECULAR_WEIGHT>
597.4989

> <EXACT_MASS>
597.14555988

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
56.39435726168077

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

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

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-1.3416000000000003

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.293529135205345

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.366606855198211

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726879805135386

> <JCHEM_POLAR_SURFACE_AREA>
272.59

> <JCHEM_REFRACTIVITY>
144.6892

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x0000560bdf895710>

HMDB0038003
     RDKit          3D
Delphinidin 3-sambubioside
 71 75  0  0  0  0  0  0  0  0999 V2000
   -2.1575    4.8088   -1.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434    3.8898   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211    3.1780   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624    2.3081    0.5413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4352    0.9707    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607    0.5714   -0.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466   -0.0033    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -0.1946    2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406   -0.7769    2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356   -0.9743    4.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875   -0.5643    4.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462   -1.5563    5.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772   -1.9489    4.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086   -2.5378    5.5504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702   -1.7442    3.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575   -1.1639    2.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328   -0.9774    1.2622 O   0  0  0  0  0  3  0  0  0  0  0  0
    2.9954   -0.4188    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753   -0.2886   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210    0.1493   -2.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068    0.2495   -3.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617    0.6945   -4.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307   -0.0836   -3.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    0.0173   -4.7732 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092   -0.5318   -2.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7414   -0.8761   -2.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134   -0.6188   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619    0.5708   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808    0.4946   -0.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2346   -0.7490   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3220   -0.7349   -1.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8527   -2.0141   -1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292   -2.3215   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0066   -2.2415   -0.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3120   -1.2900    0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7037   -1.7646    2.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132   -1.0840    0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804   -0.0831    1.8478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347    1.3005   -2.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    1.5329   -2.8337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063    2.6159   -1.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402    3.5315   -2.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954    5.5321   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136    3.2217   -0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738    4.4765    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    3.9761   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    0.4603    1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    0.1084    2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5662   -0.7083    5.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135   -1.7159    6.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063   -2.8252    5.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -2.0394    2.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838    0.4179   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745    0.7706   -5.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1746   -0.2374   -4.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3238   -1.2039   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591   -0.9784   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008   -0.5197   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658   -1.5619   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5535   -2.0918   -2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650   -2.7750   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803   -3.3405    0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1663   -2.8334   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8602   -0.3388    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1635   -1.0509    2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3761   -2.0189    1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612   -0.3589    2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4877    0.7470   -2.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850    1.7085   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.5148   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353    3.3234   -3.1401 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  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
  5 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 28 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  3  1  0
 18  7  1  0
 27 19  1  0
 37 30  1  0
 16  9  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  5 47  1  0
  8 48  1  0
 11 49  1  0
 12 50  1  0
 14 51  1  0
 15 52  1  0
 20 53  1  0
 22 54  1  0
 24 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 30 59  1  0
 32 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
 42 71  1  0
M  CHG  1  17   1
M  END
Download

PDB for #<Metabolite:0x0000560bdf895710>

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  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   40  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
CONECT    1    8   12                                                       
CONECT    2    8   13                                                       
CONECT    3    9   11                                                       
CONECT    4    9   15                                                       
CONECT    5   10   16                                                       
CONECT    6   17   27                                                       
CONECT    7   14   38                                                       
CONECT    8    1    2   23                                                  
CONECT    9    3    4   28                                                  
CONECT   10    5   11   15                                                  
CONECT   11    3   10   29                                                  
CONECT   12    1   18   30                                                  
CONECT   13    2   18   31                                                  
CONECT   14    7   19   32                                                  
CONECT   15    4   10   39                                                  
CONECT   16    5   23   40                                                  
CONECT   17    6   20   41                                                  
CONECT   18   12   13   33                                                  
CONECT   19   14   22   34                                                  
CONECT   20   17   21   35                                                  
CONECT   21   20   24   36                                                  
CONECT   22   19   25   37                                                  
CONECT   23    8   16   39                                                  
CONECT   24   21   26   42                                                  
CONECT   25   22   38   42                                                  
CONECT   26   24   40   41                                                  
CONECT   27    6                                                            
CONECT   28    9                                                            
CONECT   29   11                                                            
CONECT   30   12                                                            
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   18                                                            
CONECT   34   19                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38    7   25                                                       
CONECT   39   15   23                                                       
CONECT   40   16   26                                                       
CONECT   41   17   26                                                       
CONECT   42   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END
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3D PDB for #<Metabolite:0x0000560bdf895710>

COMPND    HMDB0038003
HETATM    1  O1  UNL     1      -2.157   4.809  -1.384  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.943   3.890  -0.357  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.621   3.178  -0.483  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.462   2.308   0.541  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.435   0.971   0.216  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.861   0.571  -0.059  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.747  -0.003   0.800  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.436  -0.195   2.126  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.341  -0.777   2.990  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.036  -0.974   4.332  1.00  0.00           C  
HETATM   11  O4  UNL     1       0.788  -0.564   4.771  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.946  -1.556   5.186  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.177  -1.949   4.704  1.00  0.00           C  
HETATM   14  O5  UNL     1       5.109  -2.538   5.550  1.00  0.00           O  
HETATM   15  C10 UNL     1       4.470  -1.744   3.352  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.557  -1.164   2.509  1.00  0.00           C  
HETATM   17  O6  UNL     1       3.833  -0.977   1.262  1.00  0.00           O1+
HETATM   18  C12 UNL     1       2.995  -0.419   0.378  1.00  0.00           C  
HETATM   19  C13 UNL     1       3.475  -0.289  -0.987  1.00  0.00           C  
HETATM   20  C14 UNL     1       2.721   0.149  -2.026  1.00  0.00           C  
HETATM   21  C15 UNL     1       3.307   0.249  -3.290  1.00  0.00           C  
HETATM   22  O7  UNL     1       2.562   0.694  -4.370  1.00  0.00           O  
HETATM   23  C16 UNL     1       4.631  -0.084  -3.519  1.00  0.00           C  
HETATM   24  O8  UNL     1       5.207   0.017  -4.773  1.00  0.00           O  
HETATM   25  C17 UNL     1       5.409  -0.532  -2.467  1.00  0.00           C  
HETATM   26  O9  UNL     1       6.741  -0.876  -2.655  1.00  0.00           O  
HETATM   27  C18 UNL     1       4.813  -0.619  -1.249  1.00  0.00           C  
HETATM   28  C19 UNL     1      -1.362   0.571  -0.860  1.00  0.00           C  
HETATM   29  O10 UNL     1      -2.681   0.495  -0.452  1.00  0.00           O  
HETATM   30  C20 UNL     1      -3.235  -0.749  -0.447  1.00  0.00           C  
HETATM   31  O11 UNL     1      -4.322  -0.735  -1.326  1.00  0.00           O  
HETATM   32  C21 UNL     1      -4.853  -2.014  -1.439  1.00  0.00           C  
HETATM   33  C22 UNL     1      -5.629  -2.321  -0.181  1.00  0.00           C  
HETATM   34  O12 UNL     1      -7.007  -2.242  -0.445  1.00  0.00           O  
HETATM   35  C23 UNL     1      -5.312  -1.290   0.853  1.00  0.00           C  
HETATM   36  O13 UNL     1      -5.704  -1.765   2.120  1.00  0.00           O  
HETATM   37  C24 UNL     1      -3.813  -1.084   0.927  1.00  0.00           C  
HETATM   38  O14 UNL     1      -3.580  -0.083   1.848  1.00  0.00           O  
HETATM   39  C25 UNL     1      -1.135   1.300  -2.116  1.00  0.00           C  
HETATM   40  O15 UNL     1      -2.325   1.533  -2.834  1.00  0.00           O  
HETATM   41  C26 UNL     1      -0.506   2.616  -1.851  1.00  0.00           C  
HETATM   42  O16 UNL     1      -0.940   3.531  -2.836  1.00  0.00           O  
HETATM   43  H1  UNL     1      -1.495   5.532  -1.398  1.00  0.00           H  
HETATM   44  H2  UNL     1      -2.814   3.222  -0.357  1.00  0.00           H  
HETATM   45  H3  UNL     1      -1.974   4.476   0.585  1.00  0.00           H  
HETATM   46  H4  UNL     1       0.169   3.976  -0.386  1.00  0.00           H  
HETATM   47  H5  UNL     1      -0.746   0.460   1.189  1.00  0.00           H  
HETATM   48  H6  UNL     1       0.493   0.108   2.527  1.00  0.00           H  
HETATM   49  H7  UNL     1       0.566  -0.708   5.747  1.00  0.00           H  
HETATM   50  H8  UNL     1       2.714  -1.716   6.245  1.00  0.00           H  
HETATM   51  H9  UNL     1       6.006  -2.825   5.204  1.00  0.00           H  
HETATM   52  H10 UNL     1       5.423  -2.039   2.942  1.00  0.00           H  
HETATM   53  H11 UNL     1       1.684   0.418  -1.945  1.00  0.00           H  
HETATM   54  H12 UNL     1       2.974   0.771  -5.287  1.00  0.00           H  
HETATM   55  H13 UNL     1       6.175  -0.237  -4.887  1.00  0.00           H  
HETATM   56  H14 UNL     1       7.324  -1.204  -1.901  1.00  0.00           H  
HETATM   57  H15 UNL     1       5.459  -0.978  -0.433  1.00  0.00           H  
HETATM   58  H16 UNL     1      -1.101  -0.520  -1.091  1.00  0.00           H  
HETATM   59  H17 UNL     1      -2.566  -1.562  -0.773  1.00  0.00           H  
HETATM   60  H18 UNL     1      -5.554  -2.092  -2.301  1.00  0.00           H  
HETATM   61  H19 UNL     1      -4.065  -2.775  -1.644  1.00  0.00           H  
HETATM   62  H20 UNL     1      -5.380  -3.341   0.214  1.00  0.00           H  
HETATM   63  H21 UNL     1      -7.166  -2.833  -1.229  1.00  0.00           H  
HETATM   64  H22 UNL     1      -5.860  -0.339   0.670  1.00  0.00           H  
HETATM   65  H23 UNL     1      -6.163  -1.051   2.640  1.00  0.00           H  
HETATM   66  H24 UNL     1      -3.376  -2.019   1.303  1.00  0.00           H  
HETATM   67  H25 UNL     1      -3.061  -0.359   2.626  1.00  0.00           H  
HETATM   68  H26 UNL     1      -0.488   0.747  -2.847  1.00  0.00           H  
HETATM   69  H27 UNL     1      -3.085   1.708  -2.241  1.00  0.00           H  
HETATM   70  H28 UNL     1       0.604   2.515  -2.094  1.00  0.00           H  
HETATM   71  H29 UNL     1      -1.835   3.323  -3.140  1.00  0.00           H  
CONECT    1    2   43
CONECT    2    3   44   45
CONECT    3    4   41   46
CONECT    4    5
CONECT    5    6   28   47
CONECT    6    7
CONECT    7    8    8   18
CONECT    8    9   48
CONECT    9   10   10   16
CONECT   10   11   12
CONECT   11   49
CONECT   12   13   13   50
CONECT   13   14   15
CONECT   14   51
CONECT   15   16   16   52
CONECT   16   17
CONECT   17   18   18
CONECT   18   19
CONECT   19   20   20   27
CONECT   20   21   53
CONECT   21   22   23   23
CONECT   22   54
CONECT   23   24   25
CONECT   24   55
CONECT   25   26   27   27
CONECT   26   56
CONECT   27   57
CONECT   28   29   39   58
CONECT   29   30
CONECT   30   31   37   59
CONECT   31   32
CONECT   32   33   60   61
CONECT   33   34   35   62
CONECT   34   63
CONECT   35   36   37   64
CONECT   36   65
CONECT   37   38   66
CONECT   38   67
CONECT   39   40   41   68
CONECT   40   69
CONECT   41   42   70
CONECT   42   71
END
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SMILES for #<Metabolite:0x0000560bdf895710>

OCC1OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O
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INCHI for #<Metabolite:0x0000560bdf895710>

InChI=1S/C26H28O16/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8/h1-5,14,17,19-22,24-27,32,34-37H,6-7H2,(H4-,28,29,30,31,33)/p+1
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SynonymsNot Available
Molecular FormulaC26H29O16
Average Mass597.4989
Monoisotopic Mass597.14555988
IUPAC Name3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
Traditional Name3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
CAS Registry NumberNot Available
SMILES
OCC1OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O
InChI Identifier
InChI=1S/C26H28O16/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8/h1-5,14,17,19-22,24-27,32,34-37H,6-7H2,(H4-,28,29,30,31,33)/p+1
InChI KeyTWYYVOVDSNRIJM-UHFFFAOYSA-O