Hmdb loader

Showing metabocard for Cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside (HMDB0041155)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:48:35 UTC
Update Date2022-03-07 02:56:54 UTC
HMDB IDHMDB0041155
Secondary Accession Numbers
  • HMDB41155
Metabolite Identification
Common NameCyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside
DescriptionCyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside has been detected, but not quantified in, brassicas. This could make cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside a potential biomarker for the consumption of these foods.
Structure
Data?1563863630
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041155 (Cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside)


  Mrv0541 05061312252D          

 76 83  0  0  0  0            999 V2000
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    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
    2.1434    4.5375    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
    1.4289   -1.6500    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    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
    1.4289    5.7750    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
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    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 76 44  1  0  0  0  0
 76 47  1  0  0  0  0
M  CHG  1  69   1
M  END
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3D MOL for HMDB0041155 (Cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside)

HMDB0041155
     RDKit          3D
Cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside
133140  0  0  0  0  0  0  0  0999 V2000
    1.9393   -0.2519   -2.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234    0.6030   -1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    0.8435   -1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5986    0.2299   -1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192    0.3751   -1.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8922   -0.3490   -2.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2530   -0.2455   -2.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8078    0.5921   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1489    0.6529   -1.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9055    1.3841   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9038    0.5910    0.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2594    1.1952    1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5265    0.5869    2.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2821   -0.7524    2.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3012    2.6833    1.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2475    3.2652    2.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3745    3.2859    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6988    3.5092   -0.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6800    2.5102   -0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7361    3.2883   -1.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9722    1.3141   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5794    1.1826   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    1.2199   -0.6592 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5074    3.2766   -2.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4504    4.1862   -3.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3844    2.0097   -3.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8331   -5.6003   -3.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9583   -2.8347    1.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240   -4.1104    1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725   -5.0153    2.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011   -6.2814    1.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751   -7.2764    2.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9031   -4.2858    1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
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 70127  1  0
 71128  1  0
 72129  1  0
 73130  1  0
 74131  1  0
 75132  1  0
 76133  1  0
M  CHG  1  50   1
M  END
Download

3D SDF for HMDB0041155 (Cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside)


  Mrv0541 05061312252D          

 76 83  0  0  0  0            999 V2000
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 76 44  1  0  0  0  0
 76 47  1  0  0  0  0
M  CHG  1  69   1
M  END
> <DATABASE_ID>
HMDB0041155

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2C(O)C(O)C(COC(=O)\C=C\C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)OC2OC2=C([O+]=C3C=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H56O28/c49-13-27-32(56)36(60)40(64)45(72-27)68-20-5-1-17(2-6-20)3-8-31(55)67-16-30-35(59)39(63)44(76-47-42(66)38(62)34(58)29(15-51)74-47)48(75-30)71-26-12-21-24(69-43(26)18-4-7-22(53)23(54)9-18)10-19(52)11-25(21)70-46-41(65)37(61)33(57)28(14-50)73-46/h1-12,27-30,32-42,44-51,56-66H,13-16H2,(H2-,52,53,54)/p+1/b8-3+

> <INCHI_KEY>
JSIMVXMJRFINRS-FPYGCLRLSA-O

> <FORMULA>
C48H57O28

> <MOLECULAR_WEIGHT>
1081.9494

> <EXACT_MASS>
1081.30363624

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
104.91217675266753

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-3.6426000000000007

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.991501240338166

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.648189894584478

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789468869085615

> <JCHEM_POLAR_SURFACE_AREA>
457.1900000000002

> <JCHEM_REFRACTIVITY>
254.50820000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041155 (Cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside)

HMDB0041155
     RDKit          3D
Cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside
133140  0  0  0  0  0  0  0  0999 V2000
    1.9393   -0.2519   -2.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234    0.6030   -1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    0.8435   -1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5986    0.2299   -1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192    0.3751   -1.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8922   -0.3490   -2.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2530   -0.2455   -2.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8078    0.5921   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1489    0.6529   -1.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9055    1.3841   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9038    0.5910    0.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2594    1.1952    1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5265    0.5869    2.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2821   -0.7524    2.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3012    2.6833    1.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2475    3.2652    2.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3745    3.2859    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6988    3.5092   -0.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6800    2.5102   -0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7361    3.2883   -1.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9722    1.3141   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5794    1.1826   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    1.2199   -0.6592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631    1.0796   -0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815   -0.1325   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790   -0.1993   -0.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152   -1.1642   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498   -1.4667   -1.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6726   -0.6089   -1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7543    0.6599   -1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6737    1.5410   -1.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7684    2.8179   -1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9114    3.0959   -0.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8668    4.3597    0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679    4.7932    0.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987    6.1064    1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    6.7335    1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202    8.0347    1.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811    6.2189    2.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261    5.7111    3.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5427    5.5558    2.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9549    5.4117    3.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6123    4.2661    1.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2631    3.1753    2.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6933    3.6746   -1.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5074    3.2766   -2.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4504    4.1862   -3.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3844    2.0097   -3.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4519    1.0937   -2.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3527   -0.0970   -3.2766 O   0  0  0  0  0  3  0  0  0  0  0  0
   -5.4900   -0.9773   -2.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4363   -2.3095   -3.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2644   -2.5224   -4.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3013   -3.7214   -5.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4910   -4.7629   -4.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5298   -5.9935   -5.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6587   -4.5951   -3.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331   -5.6003   -3.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649   -3.3432   -3.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3294   -2.3870    0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583   -2.8347    1.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240   -4.1104    1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725   -5.0153    2.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011   -6.2814    1.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751   -7.2764    2.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -7.3294    3.8711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3437   -6.7493    1.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4361   -7.8370    0.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2843   -5.6857    1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5869   -5.9001    1.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9031   -4.2858    1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0955   -4.0330    3.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522   -2.4517    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119   -2.2049    1.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557   -1.4140   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954   -1.3746    0.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4514    0.9045    2.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4149    0.7517    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7049    1.0898    3.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2070   -1.2412    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2456    2.9896    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5169    3.5559    3.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9011    4.2986    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9476    2.7569   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
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 48112  1  0
 53113  1  0
 54114  1  0
 56115  1  0
 58116  1  0
 59117  1  0
 60118  1  0
 62119  1  0
 64120  1  0
 65121  1  0
 65122  1  0
 66123  1  0
 67124  1  0
 68125  1  0
 69126  1  0
 70127  1  0
 71128  1  0
 72129  1  0
 73130  1  0
 74131  1  0
 75132  1  0
 76133  1  0
M  CHG  1  50   1
M  END
Download

PDB for HMDB0041155 (Cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside)

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       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  20.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  18.480   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334  17.710   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.334  20.790   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -2.667  18.480   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -2.667  15.400   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   70  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       1.334  17.710   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
CONECT    1    5   17                                                       
CONECT    2    6   17                                                       
CONECT    3    8   17                                                       
CONECT    4    7   18                                                       
CONECT    5    1   20                                                       
CONECT    6    2   20                                                       
CONECT    7    4   22                                                       
CONECT    8    3   31                                                       
CONECT    9   18   23                                                       
CONECT   10   19   24                                                       
CONECT   11   19   25                                                       
CONECT   12   21   26                                                       
CONECT   13   27   49                                                       
CONECT   14   28   50                                                       
CONECT   15   29   51                                                       
CONECT   16   30   67                                                       
CONECT   17    1    2    3                                                  
CONECT   18    4    9   43                                                  
CONECT   19   10   11   52                                                  
CONECT   20    5    6   68                                                  
CONECT   21   12   24   25                                                  
CONECT   22    7   23   53                                                  
CONECT   23    9   22   54                                                  
CONECT   24   10   21   69                                                  
CONECT   25   11   21   70                                                  
CONECT   26   12   43   71                                                  
CONECT   27   13   32   72                                                  
CONECT   28   14   33   73                                                  
CONECT   29   15   34   74                                                  
CONECT   30   16   35   75                                                  
CONECT   31    8   55   67                                                  
CONECT   32   27   36   56                                                  
CONECT   33   28   37   57                                                  
CONECT   34   29   38   58                                                  
CONECT   35   30   39   59                                                  
CONECT   36   32   40   60                                                  
CONECT   37   33   41   61                                                  
CONECT   38   34   42   62                                                  
CONECT   39   35   44   63                                                  
CONECT   40   36   45   64                                                  
CONECT   41   37   46   65                                                  
CONECT   42   38   47   66                                                  
CONECT   43   18   26   69                                                  
CONECT   44   39   48   76                                                  
CONECT   45   40   68   72                                                  
CONECT   46   41   70   73                                                  
CONECT   47   42   74   76                                                  
CONECT   48   44   71   75                                                  
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   19                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   31                                                            
CONECT   56   32                                                            
CONECT   57   33                                                            
CONECT   58   34                                                            
CONECT   59   35                                                            
CONECT   60   36                                                            
CONECT   61   37                                                            
CONECT   62   38                                                            
CONECT   63   39                                                            
CONECT   64   40                                                            
CONECT   65   41                                                            
CONECT   66   42                                                            
CONECT   67   16   31                                                       
CONECT   68   20   45                                                       
CONECT   69   24   43                                                       
CONECT   70   25   46                                                       
CONECT   71   26   48                                                       
CONECT   72   27   45                                                       
CONECT   73   28   46                                                       
CONECT   74   29   47                                                       
CONECT   75   30   48                                                       
CONECT   76   44   47                                                       
MASTER        0    0    0    0    0    0    0    0   76    0  166    0
END
Download

3D PDB for HMDB0041155 (Cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside)

COMPND    HMDB0041155
HETATM    1  O1  UNL     1       1.939  -0.252  -2.206  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.223   0.603  -1.292  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.646   0.844  -1.009  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.599   0.230  -1.659  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.019   0.375  -1.479  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.892  -0.349  -2.297  1.00  0.00           C  
HETATM    7  C6  UNL     1       8.253  -0.245  -2.155  1.00  0.00           C  
HETATM    8  C7  UNL     1       8.808   0.592  -1.182  1.00  0.00           C  
HETATM    9  O2  UNL     1      10.149   0.653  -1.088  1.00  0.00           O  
HETATM   10  C8  UNL     1      10.905   1.384  -0.184  1.00  0.00           C  
HETATM   11  O3  UNL     1      11.904   0.591   0.421  1.00  0.00           O  
HETATM   12  C9  UNL     1      12.259   1.195   1.614  1.00  0.00           C  
HETATM   13  C10 UNL     1      13.527   0.587   2.191  1.00  0.00           C  
HETATM   14  O4  UNL     1      13.282  -0.752   2.418  1.00  0.00           O  
HETATM   15  C11 UNL     1      12.301   2.683   1.560  1.00  0.00           C  
HETATM   16  O5  UNL     1      11.248   3.265   2.293  1.00  0.00           O  
HETATM   17  C12 UNL     1      12.374   3.286   0.199  1.00  0.00           C  
HETATM   18  O6  UNL     1      13.699   3.509  -0.191  1.00  0.00           O  
HETATM   19  C13 UNL     1      11.680   2.510  -0.877  1.00  0.00           C  
HETATM   20  O7  UNL     1      10.736   3.288  -1.542  1.00  0.00           O  
HETATM   21  C14 UNL     1       7.972   1.314  -0.366  1.00  0.00           C  
HETATM   22  C15 UNL     1       6.579   1.183  -0.541  1.00  0.00           C  
HETATM   23  O8  UNL     1       1.198   1.220  -0.659  1.00  0.00           O  
HETATM   24  C16 UNL     1      -0.163   1.080  -0.797  1.00  0.00           C  
HETATM   25  C17 UNL     1      -0.781  -0.133  -0.189  1.00  0.00           C  
HETATM   26  O9  UNL     1      -2.079  -0.199  -0.560  1.00  0.00           O  
HETATM   27  C18 UNL     1      -2.915  -1.164  -0.113  1.00  0.00           C  
HETATM   28  O10 UNL     1      -3.750  -1.467  -1.267  1.00  0.00           O  
HETATM   29  C19 UNL     1      -4.673  -0.609  -1.782  1.00  0.00           C  
HETATM   30  C20 UNL     1      -4.754   0.660  -1.215  1.00  0.00           C  
HETATM   31  C21 UNL     1      -5.674   1.541  -1.727  1.00  0.00           C  
HETATM   32  C22 UNL     1      -5.768   2.818  -1.182  1.00  0.00           C  
HETATM   33  O11 UNL     1      -4.911   3.096  -0.143  1.00  0.00           O  
HETATM   34  C23 UNL     1      -4.867   4.360   0.461  1.00  0.00           C  
HETATM   35  O12 UNL     1      -3.568   4.793   0.691  1.00  0.00           O  
HETATM   36  C24 UNL     1      -3.599   6.106   1.104  1.00  0.00           C  
HETATM   37  C25 UNL     1      -2.212   6.734   1.068  1.00  0.00           C  
HETATM   38  O13 UNL     1      -2.320   8.035   1.508  1.00  0.00           O  
HETATM   39  C26 UNL     1      -4.181   6.219   2.495  1.00  0.00           C  
HETATM   40  O14 UNL     1      -3.326   5.711   3.461  1.00  0.00           O  
HETATM   41  C27 UNL     1      -5.543   5.556   2.530  1.00  0.00           C  
HETATM   42  O15 UNL     1      -5.955   5.412   3.855  1.00  0.00           O  
HETATM   43  C28 UNL     1      -5.612   4.266   1.793  1.00  0.00           C  
HETATM   44  O16 UNL     1      -5.263   3.175   2.546  1.00  0.00           O  
HETATM   45  C29 UNL     1      -6.693   3.675  -1.722  1.00  0.00           C  
HETATM   46  C30 UNL     1      -7.507   3.277  -2.779  1.00  0.00           C  
HETATM   47  O17 UNL     1      -8.450   4.186  -3.309  1.00  0.00           O  
HETATM   48  C31 UNL     1      -7.384   2.010  -3.289  1.00  0.00           C  
HETATM   49  C32 UNL     1      -6.452   1.094  -2.772  1.00  0.00           C  
HETATM   50  O18 UNL     1      -6.353  -0.097  -3.277  1.00  0.00           O1+
HETATM   51  C33 UNL     1      -5.490  -0.977  -2.824  1.00  0.00           C  
HETATM   52  C34 UNL     1      -5.436  -2.309  -3.451  1.00  0.00           C  
HETATM   53  C35 UNL     1      -6.264  -2.522  -4.542  1.00  0.00           C  
HETATM   54  C36 UNL     1      -6.301  -3.721  -5.198  1.00  0.00           C  
HETATM   55  C37 UNL     1      -5.491  -4.763  -4.767  1.00  0.00           C  
HETATM   56  O19 UNL     1      -5.530  -5.993  -5.441  1.00  0.00           O  
HETATM   57  C38 UNL     1      -4.659  -4.595  -3.692  1.00  0.00           C  
HETATM   58  O20 UNL     1      -3.833  -5.600  -3.222  1.00  0.00           O  
HETATM   59  C39 UNL     1      -4.665  -3.343  -3.061  1.00  0.00           C  
HETATM   60  C40 UNL     1      -2.329  -2.387   0.408  1.00  0.00           C  
HETATM   61  O21 UNL     1      -2.958  -2.835   1.603  1.00  0.00           O  
HETATM   62  C41 UNL     1      -3.424  -4.110   1.409  1.00  0.00           C  
HETATM   63  O22 UNL     1      -2.773  -5.015   2.280  1.00  0.00           O  
HETATM   64  C42 UNL     1      -2.901  -6.281   1.736  1.00  0.00           C  
HETATM   65  C43 UNL     1      -2.075  -7.276   2.541  1.00  0.00           C  
HETATM   66  O23 UNL     1      -2.494  -7.329   3.871  1.00  0.00           O  
HETATM   67  C44 UNL     1      -4.344  -6.749   1.739  1.00  0.00           C  
HETATM   68  O24 UNL     1      -4.436  -7.837   0.869  1.00  0.00           O  
HETATM   69  C45 UNL     1      -5.284  -5.686   1.268  1.00  0.00           C  
HETATM   70  O25 UNL     1      -6.587  -5.900   1.723  1.00  0.00           O  
HETATM   71  C46 UNL     1      -4.903  -4.286   1.679  1.00  0.00           C  
HETATM   72  O26 UNL     1      -5.095  -4.033   3.028  1.00  0.00           O  
HETATM   73  C47 UNL     1      -0.852  -2.452   0.603  1.00  0.00           C  
HETATM   74  O27 UNL     1      -0.612  -2.205   1.974  1.00  0.00           O  
HETATM   75  C48 UNL     1      -0.056  -1.414  -0.185  1.00  0.00           C  
HETATM   76  O28 UNL     1       1.195  -1.375   0.404  1.00  0.00           O  
HETATM   77  H1  UNL     1       3.931   1.546  -0.243  1.00  0.00           H  
HETATM   78  H2  UNL     1       4.236  -0.479  -2.430  1.00  0.00           H  
HETATM   79  H3  UNL     1       6.457  -0.997  -3.051  1.00  0.00           H  
HETATM   80  H4  UNL     1       8.946  -0.790  -2.775  1.00  0.00           H  
HETATM   81  H5  UNL     1      10.308   1.892   0.590  1.00  0.00           H  
HETATM   82  H6  UNL     1      11.451   0.904   2.352  1.00  0.00           H  
HETATM   83  H7  UNL     1      14.415   0.752   1.564  1.00  0.00           H  
HETATM   84  H8  UNL     1      13.705   1.090   3.161  1.00  0.00           H  
HETATM   85  H9  UNL     1      13.207  -1.241   1.555  1.00  0.00           H  
HETATM   86  H10 UNL     1      13.246   2.990   2.101  1.00  0.00           H  
HETATM   87  H11 UNL     1      11.517   3.556   3.181  1.00  0.00           H  
HETATM   88  H12 UNL     1      11.901   4.299   0.260  1.00  0.00           H  
HETATM   89  H13 UNL     1      13.948   2.757  -0.799  1.00  0.00           H  
HETATM   90  H14 UNL     1      12.398   2.072  -1.611  1.00  0.00           H  
HETATM   91  H15 UNL     1      10.552   4.129  -1.039  1.00  0.00           H  
HETATM   92  H16 UNL     1       8.301   1.975   0.399  1.00  0.00           H  
HETATM   93  H17 UNL     1       5.912   1.760   0.107  1.00  0.00           H  
HETATM   94  H18 UNL     1      -0.476   1.195  -1.888  1.00  0.00           H  
HETATM   95  H19 UNL     1      -0.618   2.028  -0.348  1.00  0.00           H  
HETATM   96  H20 UNL     1      -0.862   0.124   0.969  1.00  0.00           H  
HETATM   97  H21 UNL     1      -3.630  -0.675   0.652  1.00  0.00           H  
HETATM   98  H22 UNL     1      -4.120   0.962  -0.398  1.00  0.00           H  
HETATM   99  H23 UNL     1      -5.384   5.166  -0.089  1.00  0.00           H  
HETATM  100  H24 UNL     1      -4.240   6.758   0.448  1.00  0.00           H  
HETATM  101  H25 UNL     1      -1.495   6.119   1.646  1.00  0.00           H  
HETATM  102  H26 UNL     1      -1.926   6.785  -0.012  1.00  0.00           H  
HETATM  103  H27 UNL     1      -2.016   8.180   2.443  1.00  0.00           H  
HETATM  104  H28 UNL     1      -4.303   7.312   2.711  1.00  0.00           H  
HETATM  105  H29 UNL     1      -3.401   6.249   4.291  1.00  0.00           H  
HETATM  106  H30 UNL     1      -6.241   6.307   2.061  1.00  0.00           H  
HETATM  107  H31 UNL     1      -6.940   5.288   3.891  1.00  0.00           H  
HETATM  108  H32 UNL     1      -6.694   4.136   1.487  1.00  0.00           H  
HETATM  109  H33 UNL     1      -6.060   2.735   2.950  1.00  0.00           H  
HETATM  110  H34 UNL     1      -6.801   4.674  -1.324  1.00  0.00           H  
HETATM  111  H35 UNL     1      -8.100   4.762  -4.070  1.00  0.00           H  
HETATM  112  H36 UNL     1      -8.029   1.724  -4.107  1.00  0.00           H  
HETATM  113  H37 UNL     1      -6.910  -1.726  -4.901  1.00  0.00           H  
HETATM  114  H38 UNL     1      -6.964  -3.861  -6.059  1.00  0.00           H  
HETATM  115  H39 UNL     1      -6.153  -6.098  -6.233  1.00  0.00           H  
HETATM  116  H40 UNL     1      -3.781  -6.507  -3.620  1.00  0.00           H  
HETATM  117  H41 UNL     1      -3.999  -3.278  -2.230  1.00  0.00           H  
HETATM  118  H42 UNL     1      -2.527  -3.234  -0.343  1.00  0.00           H  
HETATM  119  H43 UNL     1      -3.233  -4.527   0.395  1.00  0.00           H  
HETATM  120  H44 UNL     1      -2.491  -6.312   0.711  1.00  0.00           H  
HETATM  121  H45 UNL     1      -2.184  -8.282   2.113  1.00  0.00           H  
HETATM  122  H46 UNL     1      -1.005  -6.983   2.452  1.00  0.00           H  
HETATM  123  H47 UNL     1      -2.505  -8.248   4.224  1.00  0.00           H  
HETATM  124  H48 UNL     1      -4.650  -7.096   2.739  1.00  0.00           H  
HETATM  125  H49 UNL     1      -3.938  -7.663   0.007  1.00  0.00           H  
HETATM  126  H50 UNL     1      -5.341  -5.677   0.145  1.00  0.00           H  
HETATM  127  H51 UNL     1      -6.617  -6.854   2.035  1.00  0.00           H  
HETATM  128  H52 UNL     1      -5.510  -3.595   1.049  1.00  0.00           H  
HETATM  129  H53 UNL     1      -5.772  -3.315   3.172  1.00  0.00           H  
HETATM  130  H54 UNL     1      -0.393  -3.434   0.376  1.00  0.00           H  
HETATM  131  H55 UNL     1      -0.139  -2.940   2.396  1.00  0.00           H  
HETATM  132  H56 UNL     1       0.029  -1.822  -1.199  1.00  0.00           H  
HETATM  133  H57 UNL     1       1.149  -1.445   1.390  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   23
CONECT    3    4    4   77
CONECT    4    5   78
CONECT    5    6    6   22
CONECT    6    7   79
CONECT    7    8    8   80
CONECT    8    9   21
CONECT    9   10
CONECT   10   11   19   81
CONECT   11   12
CONECT   12   13   15   82
CONECT   13   14   83   84
CONECT   14   85
CONECT   15   16   17   86
CONECT   16   87
CONECT   17   18   19   88
CONECT   18   89
CONECT   19   20   90
CONECT   20   91
CONECT   21   22   22   92
CONECT   22   93
CONECT   23   24
CONECT   24   25   94   95
CONECT   25   26   75   96
CONECT   26   27
CONECT   27   28   60   97
CONECT   28   29
CONECT   29   30   30   51
CONECT   30   31   98
CONECT   31   32   32   49
CONECT   32   33   45
CONECT   33   34
CONECT   34   35   43   99
CONECT   35   36
CONECT   36   37   39  100
CONECT   37   38  101  102
CONECT   38  103
CONECT   39   40   41  104
CONECT   40  105
CONECT   41   42   43  106
CONECT   42  107
CONECT   43   44  108
CONECT   44  109
CONECT   45   46   46  110
CONECT   46   47   48
CONECT   47  111
CONECT   48   49   49  112
CONECT   49   50
CONECT   50   51   51
CONECT   51   52
CONECT   52   53   53   59
CONECT   53   54  113
CONECT   54   55   55  114
CONECT   55   56   57
CONECT   56  115
CONECT   57   58   59   59
CONECT   58  116
CONECT   59  117
CONECT   60   61   73  118
CONECT   61   62
CONECT   62   63   71  119
CONECT   63   64
CONECT   64   65   67  120
CONECT   65   66  121  122
CONECT   66  123
CONECT   67   68   69  124
CONECT   68  125
CONECT   69   70   71  126
CONECT   70  127
CONECT   71   72  128
CONECT   72  129
CONECT   73   74   75  130
CONECT   74  131
CONECT   75   76  132
CONECT   76  133
END
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SMILES for HMDB0041155 (Cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside)

OCC1OC(OC2C(O)C(O)C(COC(=O)\C=C\C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)OC2OC2=C([O+]=C3C=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
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INCHI for HMDB0041155 (Cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside)

InChI=1S/C48H56O28/c49-13-27-32(56)36(60)40(64)45(72-27)68-20-5-1-17(2-6-20)3-8-31(55)67-16-30-35(59)39(63)44(76-47-42(66)38(62)34(58)29(15-51)74-47)48(75-30)71-26-12-21-24(69-43(26)18-4-7-22(53)23(54)9-18)10-19(52)11-25(21)70-46-41(65)37(61)33(57)28(14-50)73-46/h1-12,27-30,32-42,44-51,56-66H,13-16H2,(H2-,52,53,54)/p+1/b8-3+
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC48H57O28
Average Molecular Weight1081.9494
Monoisotopic Molecular Weight1081.30363624
IUPAC Name3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
Traditional Name3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
CAS Registry Number107480-92-2
SMILES
OCC1OC(OC2C(O)C(O)C(COC(=O)\C=C\C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)OC2OC2=C([O+]=C3C=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
InChI Identifier
InChI=1S/C48H56O28/c49-13-27-32(56)36(60)40(64)45(72-27)68-20-5-1-17(2-6-20)3-8-31(55)67-16-30-35(59)39(63)44(76-47-42(66)38(62)34(58)29(15-51)74-47)48(75-30)71-26-12-21-24(69-43(26)18-4-7-22(53)23(54)9-18)10-19(52)11-25(21)70-46-41(65)37(61)33(57)28(14-50)73-46/h1-12,27-30,32-42,44-51,56-66H,13-16H2,(H2-,52,53,54)/p+1/b8-3+
InChI KeyJSIMVXMJRFINRS-FPYGCLRLSA-O
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentAnthocyanidin 3-O-6-p-coumaroyl glycosides
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.04 g/LALOGPS
logP0.21ALOGPS
logP-3.6ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)6.65ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area457.19 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity254.51 m³·mol⁻¹ChemAxon
Polarizability104.91 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+312.83730932474
DeepCCS[M-H]-311.17330932474
DeepCCS[M-2H]-345.20630932474
DeepCCS[M+Na]+318.99430932474
AllCCS[M+H]+290.732859911
AllCCS[M+H-H2O]+291.732859911
AllCCS[M+NH4]+289.832859911
AllCCS[M+Na]+289.632859911
AllCCS[M-H]-275.332859911
AllCCS[M+Na-2H]-280.832859911
AllCCS[M+HCOO]-286.832859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside 10V, Positive-QTOFsplash10-0mi2-3030900508-baa3466599be05dbd3792017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside 20V, Positive-QTOFsplash10-0a4s-1150610903-7fedf65c863fa9be60382017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside 40V, Positive-QTOFsplash10-0a4s-0480800901-42456457af0226ec581a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside 10V, Positive-QTOFsplash10-0592-3902100206-87931564009358b565572021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside 20V, Positive-QTOFsplash10-06xt-5911110308-3293326dd2272315f9e42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside 40V, Positive-QTOFsplash10-0gdi-2800010509-fe7658d96585f6439c222021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021044
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131753045
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .