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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:48:55 UTC

Update Date

2022-03-07 02:56:54 UTC

HMDB ID

HMDB0041159

Secondary Accession Numbers

HMDB41159

Metabolite Identification

Common Name

Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside]

Description

Ximenoylacetone belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. Ximenoylacetone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Ximenoylacetone has been detected, but not quantified in, herbs and spices. This could make ximenoylacetone a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061312262D          

 52 57  0  0  0  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
 10  1  1  0  0  0  0
 10  3  2  0  0  0  0
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 51 20  1  0  0  0  0
 51 32  1  0  0  0  0
 52 29  1  0  0  0  0
 52 31  1  0  0  0  0
M  CHG  1  48   1
M  END

HMDB0041159
     RDKit          3D
Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galact...
 91 96  0  0  0  0  0  0  0  0999 V2000
    7.7315    0.4148   -2.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
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 51 90  1  0
 52 91  1  0
M  CHG  1  22   1
M  END


  Mrv0541 05061312262D          

 52 57  0  0  0  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    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
    0.0000    4.9500    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
    0.0000    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
    1.4289    2.4750    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    3.3000    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
    2.1434    4.5375    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
  2  1  2  0  0  0  0
 10  1  1  0  0  0  0
 10  3  2  0  0  0  0
 11  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 13  2  1  0  0  0  0
 14  4  2  0  0  0  0
 14 12  1  0  0  0  0
 15  3  1  0  0  0  0
 15 13  2  0  0  0  0
 16  8  1  0  0  0  0
 17  5  1  0  0  0  0
 17 12  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20  9  1  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 21  1  0  0  0  0
 27 24  1  0  0  0  0
 28 10  1  0  0  0  0
 28 18  2  0  0  0  0
 29 25  1  0  0  0  0
 30 27  1  0  0  0  0
 31 26  1  0  0  0  0
 32 29  1  0  0  0  0
 33  7  1  0  0  0  0
 34 11  1  0  0  0  0
 35 13  1  0  0  0  0
 36 14  1  0  0  0  0
 37 15  1  0  0  0  0
 38 16  1  0  0  0  0
 39 21  1  0  0  0  0
 40 22  1  0  0  0  0
 41 23  1  0  0  0  0
 42 24  1  0  0  0  0
 43 25  1  0  0  0  0
 44 26  1  0  0  0  0
 45 27  1  0  0  0  0
 46  8  1  0  0  0  0
 46 31  1  0  0  0  0
 47  9  1  0  0  0  0
 47 30  1  0  0  0  0
 48 17  2  0  0  0  0
 48 28  1  0  0  0  0
 49 18  1  0  0  0  0
 49 32  1  0  0  0  0
 50 19  1  0  0  0  0
 50 30  1  0  0  0  0
 51 20  1  0  0  0  0
 51 32  1  0  0  0  0
 52 29  1  0  0  0  0
 52 31  1  0  0  0  0
M  CHG  1  48   1
M  END
> <DATABASE_ID>
HMDB0041159

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OCC2OC(OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O20/c33-7-19-22(40)24(42)27(45)30(50-19)47-9-20-23(41)25(43)29(52-31-26(44)21(39)16(38)8-46-31)32(51-20)49-18-6-12-14(36)4-11(34)5-17(12)48-28(18)10-1-2-13(35)15(37)3-10/h1-6,16,19-27,29-33,38-45H,7-9H2,(H3-,34,35,36,37)/p+1

> <INCHI_KEY>
RAHCBDLMLRVOBZ-UHFFFAOYSA-O

> <FORMULA>
C32H39O20

> <MOLECULAR_WEIGHT>
743.6401

> <EXACT_MASS>
743.203468688

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
70.52403083713621

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-3.1739000000000024

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.457953129165402

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3883263013657325

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678613072130494

> <JCHEM_POLAR_SURFACE_AREA>
331.51000000000005

> <JCHEM_REFRACTIVITY>
175.12160000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041159
     RDKit          3D
Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galact...
 91 96  0  0  0  0  0  0  0  0999 V2000
    7.7315    0.4148   -2.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992   -0.8373   -2.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.0271   -1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3278    0.0531   -1.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3966   -0.0309   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6837    1.1531   -0.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    1.1263   -0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716    0.3582    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027    0.3455   -0.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588    0.1305    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425   -0.3005    0.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324   -1.5841   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696   -2.2766   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474   -3.5439   -1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -4.3012   -1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443   -3.8648   -1.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624   -5.5559   -2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255   -5.9733   -2.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058   -7.2398   -3.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344   -5.1974   -2.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186   -3.9462   -1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3881   -3.2210   -1.3406 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.3707   -2.0114   -0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416   -1.3587   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9003   -0.2306    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1958    0.2991    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2762   -0.2987   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5620    0.2286   -0.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0252   -1.4468   -1.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1222   -2.0459   -1.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7597   -1.9488   -1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662    1.3303    1.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729    1.6060    1.9956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901    2.9135    1.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574    3.4680    2.9768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392    4.8302    2.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241    5.3940    1.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418    5.8352    1.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281    4.5563    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353    4.9670   -0.5927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841    3.0520    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326    2.5887   -0.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    1.0701    2.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874   -0.0106    3.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188    0.7242    1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    1.8354    1.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1467    0.0022    1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8665    1.2271    1.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1939   -1.0869    1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9205   -0.9268    2.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1052   -0.9206    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0374   -1.9215    0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5302    0.5107   -2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8616   -1.6392   -2.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4414   -0.7645   -3.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042   -2.0107   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844   -0.9288   -0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930    2.1271   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029    0.5520   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482   -0.7112    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966   -0.7771    1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090   -1.9323   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112   -2.9942   -0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8191   -6.1520   -2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -7.1982   -4.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3873   -5.5956   -2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850    0.2403    0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2975    1.1958    0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3407   -0.2503   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9301   -2.9011   -2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6622   -2.8691   -1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476    2.2023    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931    3.5235    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4680    5.1714    3.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7419    5.2403    3.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259    6.3315    1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518    6.7534    0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9190    4.7711    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3300    5.9276   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4947    2.6349    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701    2.4879   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002    1.9345    3.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998    0.2079    4.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427   -0.0765    2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    2.6119    1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629   -0.0180    2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5556    1.2573    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6427   -2.0436    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8314   -0.5918    2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4858    0.1035    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7727   -2.7330   -0.3999 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 10 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 32 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
  5 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51  3  1  0
 45  8  1  0
 23 12  1  0
 31 24  1  0
 41 34  1  0
 21 14  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  5 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
 10 61  1  0
 13 62  1  0
 16 63  1  0
 17 64  1  0
 19 65  1  0
 20 66  1  0
 25 67  1  0
 26 68  1  0
 28 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 34 73  1  0
 36 74  1  0
 36 75  1  0
 37 76  1  0
 38 77  1  0
 39 78  1  0
 40 79  1  0
 41 80  1  0
 42 81  1  0
 43 82  1  0
 44 83  1  0
 45 84  1  0
 46 85  1  0
 47 86  1  0
 48 87  1  0
 49 88  1  0
 50 89  1  0
 51 90  1  0
 52 91  1  0
M  CHG  1  22   1
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   49  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1   13                                                       
CONECT    3   10   15                                                       
CONECT    4   11   14                                                       
CONECT    5   11   17                                                       
CONECT    6   12   18                                                       
CONECT    7   19   33                                                       
CONECT    8   16   46                                                       
CONECT    9   20   47                                                       
CONECT   10    1    3   28                                                  
CONECT   11    4    5   34                                                  
CONECT   12    6   14   17                                                  
CONECT   13    2   15   35                                                  
CONECT   14    4   12   36                                                  
CONECT   15    3   13   37                                                  
CONECT   16    8   21   38                                                  
CONECT   17    5   12   48                                                  
CONECT   18    6   28   49                                                  
CONECT   19    7   22   50                                                  
CONECT   20    9   23   51                                                  
CONECT   21   16   26   39                                                  
CONECT   22   19   24   40                                                  
CONECT   23   20   25   41                                                  
CONECT   24   22   27   42                                                  
CONECT   25   23   29   43                                                  
CONECT   26   21   31   44                                                  
CONECT   27   24   30   45                                                  
CONECT   28   10   18   48                                                  
CONECT   29   25   32   52                                                  
CONECT   30   27   47   50                                                  
CONECT   31   26   46   52                                                  
CONECT   32   29   49   51                                                  
CONECT   33    7                                                            
CONECT   34   11                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   15                                                            
CONECT   38   16                                                            
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   23                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
CONECT   44   26                                                            
CONECT   45   27                                                            
CONECT   46    8   31                                                       
CONECT   47    9   30                                                       
CONECT   48   17   28                                                       
CONECT   49   18   32                                                       
CONECT   50   19   30                                                       
CONECT   51   20   32                                                       
CONECT   52   29   31                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

COMPND    HMDB0041159
HETATM    1  O1  UNL     1       7.731   0.415  -2.198  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.099  -0.837  -2.376  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.210  -1.027  -1.169  1.00  0.00           C  
HETATM    4  O2  UNL     1       5.328   0.053  -1.178  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.397  -0.031  -0.088  1.00  0.00           C  
HETATM    6  O3  UNL     1       3.684   1.153  -0.217  1.00  0.00           O  
HETATM    7  C4  UNL     1       2.430   1.126  -0.656  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.472   0.358   0.257  1.00  0.00           C  
HETATM    9  O4  UNL     1       0.203   0.346  -0.329  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.759   0.131   0.606  1.00  0.00           C  
HETATM   11  O5  UNL     1      -2.042  -0.300   0.158  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.132  -1.584  -0.438  1.00  0.00           C  
HETATM   13  C8  UNL     1      -0.970  -2.277  -0.630  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.047  -3.544  -1.229  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.095  -4.301  -1.454  1.00  0.00           C  
HETATM   16  O6  UNL     1       1.344  -3.865  -1.106  1.00  0.00           O  
HETATM   17  C11 UNL     1      -0.062  -5.556  -2.061  1.00  0.00           C  
HETATM   18  C12 UNL     1      -1.325  -5.973  -2.399  1.00  0.00           C  
HETATM   19  O7  UNL     1      -1.406  -7.240  -3.005  1.00  0.00           O  
HETATM   20  C13 UNL     1      -2.434  -5.197  -2.161  1.00  0.00           C  
HETATM   21  C14 UNL     1      -2.319  -3.946  -1.560  1.00  0.00           C  
HETATM   22  O8  UNL     1      -3.388  -3.221  -1.341  1.00  0.00           O1+
HETATM   23  C15 UNL     1      -3.371  -2.011  -0.772  1.00  0.00           C  
HETATM   24  C16 UNL     1      -4.642  -1.359  -0.598  1.00  0.00           C  
HETATM   25  C17 UNL     1      -4.900  -0.231   0.107  1.00  0.00           C  
HETATM   26  C18 UNL     1      -6.196   0.299   0.202  1.00  0.00           C  
HETATM   27  C19 UNL     1      -7.276  -0.299  -0.414  1.00  0.00           C  
HETATM   28  O9  UNL     1      -8.562   0.229  -0.318  1.00  0.00           O  
HETATM   29  C20 UNL     1      -7.025  -1.447  -1.132  1.00  0.00           C  
HETATM   30  O10 UNL     1      -8.122  -2.046  -1.745  1.00  0.00           O  
HETATM   31  C21 UNL     1      -5.760  -1.949  -1.218  1.00  0.00           C  
HETATM   32  C22 UNL     1      -0.766   1.330   1.489  1.00  0.00           C  
HETATM   33  O11 UNL     1      -1.973   1.606   1.996  1.00  0.00           O  
HETATM   34  C23 UNL     1      -2.390   2.913   1.777  1.00  0.00           C  
HETATM   35  O12 UNL     1      -2.757   3.468   2.977  1.00  0.00           O  
HETATM   36  C24 UNL     1      -2.739   4.830   2.993  1.00  0.00           C  
HETATM   37  C25 UNL     1      -3.024   5.394   1.639  1.00  0.00           C  
HETATM   38  O13 UNL     1      -1.842   5.835   1.020  1.00  0.00           O  
HETATM   39  C26 UNL     1      -3.828   4.556   0.714  1.00  0.00           C  
HETATM   40  O14 UNL     1      -3.535   4.967  -0.593  1.00  0.00           O  
HETATM   41  C27 UNL     1      -3.584   3.052   0.856  1.00  0.00           C  
HETATM   42  O15 UNL     1      -3.233   2.589  -0.407  1.00  0.00           O  
HETATM   43  C28 UNL     1       0.381   1.070   2.463  1.00  0.00           C  
HETATM   44  O16 UNL     1       0.087  -0.011   3.287  1.00  0.00           O  
HETATM   45  C29 UNL     1       1.619   0.724   1.673  1.00  0.00           C  
HETATM   46  O17 UNL     1       2.498   1.835   1.807  1.00  0.00           O  
HETATM   47  C30 UNL     1       5.147   0.002   1.211  1.00  0.00           C  
HETATM   48  O18 UNL     1       5.867   1.227   1.191  1.00  0.00           O  
HETATM   49  C31 UNL     1       6.194  -1.087   1.292  1.00  0.00           C  
HETATM   50  O19 UNL     1       6.921  -0.927   2.450  1.00  0.00           O  
HETATM   51  C32 UNL     1       7.105  -0.921   0.072  1.00  0.00           C  
HETATM   52  O20 UNL     1       8.037  -1.922   0.065  1.00  0.00           O  
HETATM   53  H1  UNL     1       8.530   0.511  -2.741  1.00  0.00           H  
HETATM   54  H2  UNL     1       7.862  -1.639  -2.491  1.00  0.00           H  
HETATM   55  H3  UNL     1       6.441  -0.765  -3.263  1.00  0.00           H  
HETATM   56  H4  UNL     1       5.704  -2.011  -1.161  1.00  0.00           H  
HETATM   57  H5  UNL     1       3.784  -0.929  -0.249  1.00  0.00           H  
HETATM   58  H6  UNL     1       1.993   2.127  -0.905  1.00  0.00           H  
HETATM   59  H7  UNL     1       2.403   0.552  -1.633  1.00  0.00           H  
HETATM   60  H8  UNL     1       1.848  -0.711   0.166  1.00  0.00           H  
HETATM   61  H9  UNL     1      -0.397  -0.777   1.194  1.00  0.00           H  
HETATM   62  H10 UNL     1      -0.009  -1.932  -0.355  1.00  0.00           H  
HETATM   63  H11 UNL     1       1.511  -2.994  -0.674  1.00  0.00           H  
HETATM   64  H12 UNL     1       0.819  -6.152  -2.239  1.00  0.00           H  
HETATM   65  H13 UNL     1      -1.333  -7.198  -4.028  1.00  0.00           H  
HETATM   66  H14 UNL     1      -3.387  -5.596  -2.456  1.00  0.00           H  
HETATM   67  H15 UNL     1      -4.085   0.240   0.612  1.00  0.00           H  
HETATM   68  H16 UNL     1      -6.297   1.196   0.788  1.00  0.00           H  
HETATM   69  H17 UNL     1      -9.341  -0.250  -0.795  1.00  0.00           H  
HETATM   70  H18 UNL     1      -7.930  -2.901  -2.308  1.00  0.00           H  
HETATM   71  H19 UNL     1      -5.662  -2.869  -1.811  1.00  0.00           H  
HETATM   72  H20 UNL     1      -0.348   2.202   0.881  1.00  0.00           H  
HETATM   73  H21 UNL     1      -1.593   3.524   1.311  1.00  0.00           H  
HETATM   74  H22 UNL     1      -3.468   5.171   3.781  1.00  0.00           H  
HETATM   75  H23 UNL     1      -1.742   5.240   3.331  1.00  0.00           H  
HETATM   76  H24 UNL     1      -3.626   6.331   1.822  1.00  0.00           H  
HETATM   77  H25 UNL     1      -1.952   6.753   0.643  1.00  0.00           H  
HETATM   78  H26 UNL     1      -4.919   4.771   0.911  1.00  0.00           H  
HETATM   79  H27 UNL     1      -3.330   5.928  -0.600  1.00  0.00           H  
HETATM   80  H28 UNL     1      -4.495   2.635   1.276  1.00  0.00           H  
HETATM   81  H29 UNL     1      -2.270   2.488  -0.540  1.00  0.00           H  
HETATM   82  H30 UNL     1       0.600   1.934   3.099  1.00  0.00           H  
HETATM   83  H31 UNL     1       0.200   0.208   4.252  1.00  0.00           H  
HETATM   84  H32 UNL     1       2.143  -0.076   2.285  1.00  0.00           H  
HETATM   85  H33 UNL     1       2.158   2.612   1.330  1.00  0.00           H  
HETATM   86  H34 UNL     1       4.463  -0.018   2.060  1.00  0.00           H  
HETATM   87  H35 UNL     1       6.556   1.257   1.875  1.00  0.00           H  
HETATM   88  H36 UNL     1       5.643  -2.044   1.226  1.00  0.00           H  
HETATM   89  H37 UNL     1       7.831  -0.592   2.256  1.00  0.00           H  
HETATM   90  H38 UNL     1       7.486   0.103   0.082  1.00  0.00           H  
HETATM   91  H39 UNL     1       7.773  -2.733  -0.400  1.00  0.00           H  
CONECT    1    2   53
CONECT    2    3   54   55
CONECT    3    4   51   56
CONECT    4    5
CONECT    5    6   47   57
CONECT    6    7
CONECT    7    8   58   59
CONECT    8    9   45   60
CONECT    9   10
CONECT   10   11   32   61
CONECT   11   12
CONECT   12   13   13   23
CONECT   13   14   62
CONECT   14   15   15   21
CONECT   15   16   17
CONECT   16   63
CONECT   17   18   18   64
CONECT   18   19   20
CONECT   19   65
CONECT   20   21   21   66
CONECT   21   22
CONECT   22   23   23
CONECT   23   24
CONECT   24   25   25   31
CONECT   25   26   67
CONECT   26   27   27   68
CONECT   27   28   29
CONECT   28   69
CONECT   29   30   31   31
CONECT   30   70
CONECT   31   71
CONECT   32   33   43   72
CONECT   33   34
CONECT   34   35   41   73
CONECT   35   36
CONECT   36   37   74   75
CONECT   37   38   39   76
CONECT   38   77
CONECT   39   40   41   78
CONECT   40   79
CONECT   41   42   80
CONECT   42   81
CONECT   43   44   45   82
CONECT   44   83
CONECT   45   46   84
CONECT   46   85
CONECT   47   48   49   86
CONECT   48   87
CONECT   49   50   51   88
CONECT   50   89
CONECT   51   52   90
CONECT   52   91
END

HMDB0041159
     RDKit          3D
Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galact...
 91 96  0  0  0  0  0  0  0  0999 V2000
    7.7315    0.4148   -2.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992   -0.8373   -2.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.0271   -1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3278    0.0531   -1.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3966   -0.0309   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6837    1.1531   -0.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    1.1263   -0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716    0.3582    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027    0.3455   -0.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588    0.1305    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425   -0.3005    0.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324   -1.5841   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696   -2.2766   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474   -3.5439   -1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -4.3012   -1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443   -3.8648   -1.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624   -5.5559   -2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255   -5.9733   -2.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058   -7.2398   -3.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344   -5.1974   -2.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186   -3.9462   -1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3881   -3.2210   -1.3406 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.3707   -2.0114   -0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416   -1.3587   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9003   -0.2306    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1958    0.2991    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2762   -0.2987   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5620    0.2286   -0.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0252   -1.4468   -1.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1222   -2.0459   -1.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7597   -1.9488   -1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662    1.3303    1.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729    1.6060    1.9956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901    2.9135    1.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574    3.4680    2.9768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392    4.8302    2.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241    5.3940    1.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418    5.8352    1.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281    4.5563    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353    4.9670   -0.5927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841    3.0520    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326    2.5887   -0.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    1.0701    2.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874   -0.0106    3.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188    0.7242    1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    1.8354    1.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1467    0.0022    1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8665    1.2271    1.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1939   -1.0869    1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9205   -0.9268    2.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1052   -0.9206    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0374   -1.9215    0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5302    0.5107   -2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8616   -1.6392   -2.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4414   -0.7645   -3.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042   -2.0107   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844   -0.9288   -0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930    2.1271   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029    0.5520   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482   -0.7112    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966   -0.7771    1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090   -1.9323   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112   -2.9942   -0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8191   -6.1520   -2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -7.1982   -4.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3873   -5.5956   -2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850    0.2403    0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2975    1.1958    0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3407   -0.2503   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9301   -2.9011   -2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6622   -2.8691   -1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476    2.2023    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931    3.5235    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4680    5.1714    3.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7419    5.2403    3.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259    6.3315    1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518    6.7534    0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9190    4.7711    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3300    5.9276   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4947    2.6349    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701    2.4879   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002    1.9345    3.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998    0.2079    4.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427   -0.0765    2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    2.6119    1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629   -0.0180    2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5556    1.2573    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6427   -2.0436    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8314   -0.5918    2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4858    0.1035    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7727   -2.7330   -0.3999 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 10 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 32 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
  5 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51  3  1  0
 45  8  1  0
 23 12  1  0
 31 24  1  0
 41 34  1  0
 21 14  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  5 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
 10 61  1  0
 13 62  1  0
 16 63  1  0
 17 64  1  0
 19 65  1  0
 20 66  1  0
 25 67  1  0
 26 68  1  0
 28 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 34 73  1  0
 36 74  1  0
 36 75  1  0
 37 76  1  0
 38 77  1  0
 39 78  1  0
 40 79  1  0
 41 80  1  0
 42 81  1  0
 43 82  1  0
 44 83  1  0
 45 84  1  0
 46 85  1  0
 47 86  1  0
 48 87  1  0
 49 88  1  0
 50 89  1  0
 51 90  1  0
 52 91  1  0
M  CHG  1  22   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,3',4',5,7-Pentahydroxyflavylium(1+)	HMDB
3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside]	HMDB

Chemical Formula

C₃₂H₃₉O₂₀

Average Molecular Weight

743.6401

Monoisotopic Molecular Weight

743.203468688

IUPAC Name

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

Traditional Name

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

CAS Registry Number

142561-98-6

SMILES

OCC1OC(OCC2OC(OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C32H38O20/c33-7-19-22(40)24(42)27(45)30(50-19)47-9-20-23(41)25(43)29(52-31-26(44)21(39)16(38)8-46-31)32(51-20)49-18-6-12-14(36)4-11(34)5-17(12)48-28(18)10-1-2-13(35)15(37)3-10/h1-6,16,19-27,29-33,38-45H,7-9H2,(H3-,34,35,36,37)/p+1

InChI Key

RAHCBDLMLRVOBZ-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Beta-diketones

Alternative Parents

Substituents

1,3-diketone
Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041159)
Cytoplasm (HMDB: HMDB0041159)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041159)

Source

Exogenous

Food

Food (HMDB: HMDB0041159)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0041159)

Not Available

Nutrient (HMDB: HMDB0041159)

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	3.45 g/L	ALOGPS
logP	-0.48	ALOGPS
logP	-3.2	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	331.51 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	175.12 m³·mol⁻¹	ChemAxon
Polarizability	70.52 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]+	263.081	30932474
DeepCCS	[M-H]-	261.195	30932474
DeepCCS	[M-2H]-	294.489	30932474
DeepCCS	[M+Na]+	268.822	30932474
AllCCS	[M+H]+	250.7	32859911
AllCCS	[M+H-H2O]+	250.3	32859911
AllCCS	[M+NH4]+	251.0	32859911
AllCCS	[M+Na]+	251.1	32859911
AllCCS	[M-H]-	246.6	32859911
AllCCS	[M+Na-2H]-	250.1	32859911
AllCCS	[M+HCOO]-	254.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside]	OCC1OC(OCC2OC(OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	6370.5	Standard polar	33892256
Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside]	OCC1OC(OCC2OC(OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	6206.6	Standard non polar	33892256
Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside]	OCC1OC(OCC2OC(OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	6918.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] GC-MS (TMS_2_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 - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] 10V, Positive-QTOF	splash10-000i-0090021100-25b4e5343b3583cbe995	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] 20V, Positive-QTOF	splash10-000i-0190100000-7ce50f6644218c054449	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] 40V, Positive-QTOF	splash10-000i-0490000000-3717c78c20eaeb5b5b52	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] 10V, Positive-QTOF	splash10-005c-0010062900-cd1e1178e5a95c163030	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] 20V, Positive-QTOF	splash10-001m-3430695500-96bc066b090dba74af8b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] 40V, Positive-QTOF	splash10-0076-3390010100-aad900098b1db1ecaad1	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014755

KNApSAcK ID

Not Available

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

15463585

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 Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] (HMDB0041159)

MOL for HMDB0041159 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

3D MOL for HMDB0041159 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

3D SDF for HMDB0041159 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

3D-SDF for HMDB0041159 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

PDB for HMDB0041159 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

3D PDB for HMDB0041159 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

SMILES for HMDB0041159 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

INCHI for HMDB0041159 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

Structure for HMDB0041159 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

3D Structure for HMDB0041159 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra