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Showing metabocard for Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside (HMDB0041158)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:48:50 UTC
Update Date2022-03-07 02:56:54 UTC
HMDB IDHMDB0041158
Secondary Accession Numbers
  • HMDB41158
Metabolite Identification
Common NameCyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside
DescriptionCyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified 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-feruloyl-2'-sinapoylsophoroside) 5-glucoside has been detected, but not quantified in, brassicas and cauliflowers (Brassica oleracea var. botrytis). This could make cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside.
Structure
Data?1563863631
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041158 (Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside)


  Mrv0541 05061312262D          

 82 89  0  0  0  0            999 V2000
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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
    8.5737   -1.6500    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
    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
    7.8592   -1.2375    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
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -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
    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
   -1.4289    0.8250    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
    8.5737   -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    7.4250    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
    2.1434   -1.2375    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
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    2.0625    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
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    7.1447    0.8250    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    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
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    3.7125    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
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    1.4289    8.2500    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
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    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
    8.5737    2.4750    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
    8.5737    0.8250    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
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.8250    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
    3.5724    1.2375    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
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  4  2  0  0  0  0
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 10  5  2  0  0  0  0
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M  CHG  1  75   1
M  END
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3D MOL for HMDB0041158 (Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside)

HMDB0041158
     RDKit          3D
Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside
141148  0  0  0  0  0  0  0  0999 V2000
   -8.3554   -2.9207    3.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1085   -3.8988    2.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8359   -4.2283    1.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8311   -3.6193    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5220   -3.9083   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4360   -3.1935   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0152   -3.3869   -2.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9365   -2.6837   -3.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6357   -2.9873   -4.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797   -1.6774   -2.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1336   -1.0360   -3.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482    0.0345   -2.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255   -0.5606   -1.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677   -0.7125   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465   -1.6234   -1.7820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769   -2.2143   -2.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6100   -1.4426   -3.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870   -2.0624   -4.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -1.2658   -4.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    0.0535   -4.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    1.0650   -4.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9625    1.7281   -3.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3513    3.0067   -3.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6331    3.2478   -3.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9836    4.5749   -3.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883    3.5073   -5.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9002    3.4636   -5.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848    2.8596   -6.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4222    1.9755   -7.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742    2.0711   -5.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    2.9736   -4.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572   -1.8959   -5.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837   -3.2515   -5.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1853   -3.8590   -6.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875   -3.9954   -5.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814   -3.4005   -4.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -4.0686   -3.7322 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.5243   -3.5577   -2.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -4.4461   -2.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2429   -5.8272   -2.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951   -6.7986   -2.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -6.4247   -1.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -7.3845   -0.9106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -5.1070   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740   -4.6658   -0.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784   -4.1516   -1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128    0.6779   -0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945    0.5150   -0.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    1.0808    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027    1.8191    0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860    2.5218    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3212    3.4980    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690    4.2532    1.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841    1.5296    2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478    1.5653    1.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    0.1102    1.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2067   -0.4706    0.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538    0.0760    1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921    0.5019    2.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100   -0.2536    3.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179   -1.4101    3.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317    0.2816    4.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521    1.4906    5.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557    2.0405    6.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9707    1.9783    8.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
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 77137  1  0
 78138  1  0
 79139  1  0
 80140  1  0
 82141  1  0
M  CHG  1  37   1
M  END
Download

3D SDF for HMDB0041158 (Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside)


  Mrv0541 05061312262D          

 82 89  0  0  0  0            999 V2000
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M  CHG  1  75   1
M  END
> <DATABASE_ID>
HMDB0041158

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=C([O+]=C5C=C(O)C=C(OC6OC(CO)C(O)C(O)C6O)C5=C4)C4=CC(O)=C(O)C=C4)OC(COC(=O)\C=C\C4=CC(OC)=C(O)C=C4)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C54H58O28/c1-71-32-12-22(4-8-28(32)59)5-10-39(61)74-21-38-44(66)47(69)51(82-54-50(46(68)43(65)37(20-56)79-54)81-40(62)11-6-23-13-33(72-2)41(63)34(14-23)73-3)53(80-38)77-35-18-26-30(75-49(35)24-7-9-27(58)29(60)15-24)16-25(57)17-31(26)76-52-48(70)45(67)42(64)36(19-55)78-52/h4-18,36-38,42-48,50-56,64-70H,19-21H2,1-3H3,(H4-,57,58,59,60,61,62,63)/p+1

> <INCHI_KEY>
YDZFANGJNKDDKY-UHFFFAOYSA-O

> <FORMULA>
C54H59O28

> <MOLECULAR_WEIGHT>
1156.0295

> <EXACT_MASS>
1155.319286304

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
113.34788533919262

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({3-[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)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>
2.49

> <JCHEM_LOGP>
1.676299999999999

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.96593998700509

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.646937660432815

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685860784291764

> <JCHEM_POLAR_SURFACE_AREA>
432.0300000000002

> <JCHEM_REFRACTIVITY>
283.3019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({3-[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)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 HMDB0041158 (Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside)

HMDB0041158
     RDKit          3D
Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside
141148  0  0  0  0  0  0  0  0999 V2000
   -8.3554   -2.9207    3.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1085   -3.8988    2.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8359   -4.2283    1.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8311   -3.6193    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5220   -3.9083   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4360   -3.1935   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0152   -3.3869   -2.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9365   -2.6837   -3.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6357   -2.9873   -4.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797   -1.6774   -2.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1336   -1.0360   -3.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482    0.0345   -2.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255   -0.5606   -1.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677   -0.7125   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465   -1.6234   -1.7820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769   -2.2143   -2.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6100   -1.4426   -3.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870   -2.0624   -4.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -1.2658   -4.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    0.0535   -4.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    1.0650   -4.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9625    1.7281   -3.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3513    3.0067   -3.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6331    3.2478   -3.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9836    4.5749   -3.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883    3.5073   -5.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9002    3.4636   -5.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848    2.8596   -6.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4222    1.9755   -7.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742    2.0711   -5.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    2.9736   -4.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572   -1.8959   -5.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837   -3.2515   -5.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1853   -3.8590   -6.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875   -3.9954   -5.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814   -3.4005   -4.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -4.0686   -3.7322 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.5243   -3.5577   -2.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -4.4461   -2.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2429   -5.8272   -2.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951   -6.7986   -2.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -6.4247   -1.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -7.3845   -0.9106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -5.1070   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740   -4.6658   -0.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784   -4.1516   -1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128    0.6779   -0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945    0.5150   -0.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    1.0808    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027    1.8191    0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860    2.5218    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3212    3.4980    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690    4.2532    1.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841    1.5296    2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478    1.5653    1.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    0.1102    1.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2067   -0.4706    0.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538    0.0760    1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921    0.5019    2.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100   -0.2536    3.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179   -1.4101    3.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317    0.2816    4.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521    1.4906    5.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557    2.0405    6.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245    1.4172    7.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707    1.9783    8.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433    1.3338    8.9535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902    0.0605    8.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326    3.2227    8.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545    3.8153    9.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453    3.9019    7.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487    5.1457    8.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447    5.8311    7.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    3.2930    6.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    1.5000   -2.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004    1.9016   -2.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    0.8094   -2.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976    1.7568   -3.7721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2819   -4.8796   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3034   -5.5105   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5949   -5.2051    0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6007   -5.8150    1.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5448   -2.9568    4.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2667   -3.0398    3.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6872   -1.9269    3.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2387   -2.8472    1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9132   -2.4173   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5598   -4.1710   -2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5172   -0.4672   -4.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116   -1.7036   -3.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049    0.7226   -1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508   -1.0867    0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818   -0.4082   -2.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    0.6076   -5.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883    3.6701   -3.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438    3.1821   -2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3211    5.1975   -2.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2956    4.6022   -5.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4079    2.6853   -5.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175    3.5815   -7.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3920    2.2400   -7.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1867   -5.0613   -5.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242   -6.1682   -3.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5152    3.1244    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632    2.9373    0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7489    4.1371   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594    3.8900    1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    1.8192    3.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    0.9874    2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502   -0.4682    2.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4977   -1.4040    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600   -0.9410    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344   -0.3139    5.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8798    2.0952    4.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5893   -0.6587    8.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9486    0.1850    7.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171    4.7185   10.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    5.8873    6.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    6.8528    8.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    5.3119    7.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    3.8146    6.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610    2.4245   -1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    2.2935   -2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259    0.1206   -3.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4154    2.5452   -3.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0970   -5.1619   -2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9169   -6.2872   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7722   -5.5633    2.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  2  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 51 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 66 69  2  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 72 73  1  0
 71 74  2  0
 47 75  1  0
 75 76  1  0
 75 77  1  0
 77 78  1  0
  5 79  2  0
 79 80  1  0
 80 81  2  0
 81 82  1  0
 81  3  1  0
 77 12  1  0
 38 16  1  0
 46 39  1  0
 58 49  1  0
 74 64  1  0
 36 18  1  0
 30 21  1  0
  1 83  1  0
  1 84  1  0
  1 85  1  0
  4 86  1  0
  6 87  1  0
  7 88  1  0
 11 89  1  0
 11 90  1  0
 12 91  1  0
 14 92  1  0
 17 93  1  0
 21 94  1  0
 23 95  1  0
 24 96  1  0
 24 97  1  0
 25 98  1  0
 26 99  1  0
 27100  1  0
 28101  1  0
 29102  1  0
 30103  1  0
 31104  1  0
 32105  1  0
 34106  1  0
 35107  1  0
 40108  1  0
 41109  1  0
 43110  1  0
 45111  1  0
 46112  1  0
 47113  1  0
 49114  1  0
 51115  1  0
 52116  1  0
 52117  1  0
 53118  1  0
 54119  1  0
 55120  1  0
 56121  1  0
 57122  1  0
 58123  1  0
 62124  1  0
 63125  1  0
 65126  1  0
 68127  1  0
 68128  1  0
 68129  1  0
 70130  1  0
 73131  1  0
 73132  1  0
 73133  1  0
 74134  1  0
 75135  1  0
 76136  1  0
 77137  1  0
 78138  1  0
 79139  1  0
 80140  1  0
 82141  1  0
M  CHG  1  37   1
M  END
Download

PDB for HMDB0041158 (Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 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       0.000  15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.671  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.671  -6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      16.004   0.000   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      16.004  -9.240   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      18.672  -7.700   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   76  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
CONECT    1   71                                                            
CONECT    2   72                                                            
CONECT    3   73                                                            
CONECT    4    8   22                                                       
CONECT    5   10   22                                                       
CONECT    6   11   23                                                       
CONECT    7    9   24                                                       
CONECT    8    4   28                                                       
CONECT    9    7   27                                                       
CONECT   10    5   39                                                       
CONECT   11    6   40                                                       
CONECT   12   22   32                                                       
CONECT   13   23   33                                                       
CONECT   14   23   34                                                       
CONECT   15   24   29                                                       
CONECT   16   25   30                                                       
CONECT   17   25   31                                                       
CONECT   18   26   35                                                       
CONECT   19   36   55                                                       
CONECT   20   37   56                                                       
CONECT   21   38   74                                                       
CONECT   22    4    5   12                                                  
CONECT   23    6   13   14                                                  
CONECT   24    7   15   49                                                  
CONECT   25   16   17   57                                                  
CONECT   26   18   30   31                                                  
CONECT   27    9   29   58                                                  
CONECT   28    8   32   59                                                  
CONECT   29   15   27   60                                                  
CONECT   30   16   26   75                                                  
CONECT   31   17   26   76                                                  
CONECT   32   12   28   71                                                  
CONECT   33   13   41   72                                                  
CONECT   34   14   41   73                                                  
CONECT   35   18   49   77                                                  
CONECT   36   19   42   78                                                  
CONECT   37   20   43   79                                                  
CONECT   38   21   44   80                                                  
CONECT   39   10   61   74                                                  
CONECT   40   11   62   81                                                  
CONECT   41   33   34   63                                                  
CONECT   42   36   45   64                                                  
CONECT   43   37   46   65                                                  
CONECT   44   38   47   66                                                  
CONECT   45   42   48   67                                                  
CONECT   46   43   50   68                                                  
CONECT   47   44   51   69                                                  
CONECT   48   45   52   70                                                  
CONECT   49   24   35   75                                                  
CONECT   50   46   54   81                                                  
CONECT   51   47   53   82                                                  
CONECT   52   48   76   78                                                  
CONECT   53   51   77   80                                                  
CONECT   54   50   79   82                                                  
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   25                                                            
CONECT   58   27                                                            
CONECT   59   28                                                            
CONECT   60   29                                                            
CONECT   61   39                                                            
CONECT   62   40                                                            
CONECT   63   41                                                            
CONECT   64   42                                                            
CONECT   65   43                                                            
CONECT   66   44                                                            
CONECT   67   45                                                            
CONECT   68   46                                                            
CONECT   69   47                                                            
CONECT   70   48                                                            
CONECT   71    1   32                                                       
CONECT   72    2   33                                                       
CONECT   73    3   34                                                       
CONECT   74   21   39                                                       
CONECT   75   30   49                                                       
CONECT   76   31   52                                                       
CONECT   77   35   53                                                       
CONECT   78   36   52                                                       
CONECT   79   37   54                                                       
CONECT   80   38   53                                                       
CONECT   81   40   50                                                       
CONECT   82   51   54                                                       
MASTER        0    0    0    0    0    0    0    0   82    0  178    0
END
Download

3D PDB for HMDB0041158 (Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside)

COMPND    HMDB0041158
HETATM    1  C1  UNL     1      -8.355  -2.921   3.562  1.00  0.00           C  
HETATM    2  O1  UNL     1      -9.109  -3.899   2.878  1.00  0.00           O  
HETATM    3  C2  UNL     1      -8.836  -4.228   1.554  1.00  0.00           C  
HETATM    4  C3  UNL     1      -7.831  -3.619   0.836  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.522  -3.908  -0.474  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.436  -3.193  -1.126  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.015  -3.387  -2.350  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.936  -2.684  -3.013  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.636  -2.987  -4.204  1.00  0.00           O  
HETATM   10  O3  UNL     1      -4.180  -1.677  -2.440  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.134  -1.036  -3.137  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.548   0.035  -2.198  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.126  -0.561  -1.075  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.768  -0.713  -0.986  1.00  0.00           C  
HETATM   15  O5  UNL     1      -0.246  -1.623  -1.782  1.00  0.00           O  
HETATM   16  C11 UNL     1       0.577  -2.214  -2.588  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.610  -1.443  -3.197  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.487  -2.062  -4.044  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.476  -1.266  -4.624  1.00  0.00           C  
HETATM   20  O6  UNL     1       3.506   0.053  -4.317  1.00  0.00           O  
HETATM   21  C15 UNL     1       4.337   1.065  -4.773  1.00  0.00           C  
HETATM   22  O7  UNL     1       4.963   1.728  -3.773  1.00  0.00           O  
HETATM   23  C16 UNL     1       5.351   3.007  -3.948  1.00  0.00           C  
HETATM   24  C17 UNL     1       6.633   3.248  -3.145  1.00  0.00           C  
HETATM   25  O8  UNL     1       6.984   4.575  -3.381  1.00  0.00           O  
HETATM   26  C18 UNL     1       5.588   3.507  -5.321  1.00  0.00           C  
HETATM   27  O9  UNL     1       6.900   3.464  -5.751  1.00  0.00           O  
HETATM   28  C19 UNL     1       4.685   2.860  -6.355  1.00  0.00           C  
HETATM   29  O10 UNL     1       5.422   1.975  -7.140  1.00  0.00           O  
HETATM   30  C20 UNL     1       3.574   2.071  -5.638  1.00  0.00           C  
HETATM   31  O11 UNL     1       2.858   2.974  -4.875  1.00  0.00           O  
HETATM   32  C21 UNL     1       4.357  -1.896  -5.481  1.00  0.00           C  
HETATM   33  C22 UNL     1       4.284  -3.252  -5.769  1.00  0.00           C  
HETATM   34  O12 UNL     1       5.185  -3.859  -6.634  1.00  0.00           O  
HETATM   35  C23 UNL     1       3.288  -3.995  -5.173  1.00  0.00           C  
HETATM   36  C24 UNL     1       2.381  -3.400  -4.306  1.00  0.00           C  
HETATM   37  O13 UNL     1       1.429  -4.069  -3.732  1.00  0.00           O1+
HETATM   38  C25 UNL     1       0.524  -3.558  -2.891  1.00  0.00           C  
HETATM   39  C26 UNL     1      -0.464  -4.446  -2.336  1.00  0.00           C  
HETATM   40  C27 UNL     1      -0.243  -5.827  -2.573  1.00  0.00           C  
HETATM   41  C28 UNL     1      -1.095  -6.799  -2.115  1.00  0.00           C  
HETATM   42  C29 UNL     1      -2.209  -6.425  -1.397  1.00  0.00           C  
HETATM   43  O14 UNL     1      -3.102  -7.384  -0.911  1.00  0.00           O  
HETATM   44  C30 UNL     1      -2.482  -5.107  -1.135  1.00  0.00           C  
HETATM   45  O15 UNL     1      -3.574  -4.666  -0.427  1.00  0.00           O  
HETATM   46  C31 UNL     1      -1.578  -4.152  -1.627  1.00  0.00           C  
HETATM   47  C32 UNL     1      -0.113   0.678  -0.842  1.00  0.00           C  
HETATM   48  O16 UNL     1       1.195   0.515  -0.637  1.00  0.00           O  
HETATM   49  C33 UNL     1       1.716   1.081   0.511  1.00  0.00           C  
HETATM   50  O17 UNL     1       2.803   1.819   0.192  1.00  0.00           O  
HETATM   51  C34 UNL     1       3.286   2.522   1.271  1.00  0.00           C  
HETATM   52  C35 UNL     1       4.321   3.498   0.683  1.00  0.00           C  
HETATM   53  O18 UNL     1       4.869   4.253   1.707  1.00  0.00           O  
HETATM   54  C36 UNL     1       3.984   1.530   2.194  1.00  0.00           C  
HETATM   55  O19 UNL     1       5.348   1.565   1.859  1.00  0.00           O  
HETATM   56  C37 UNL     1       3.530   0.110   1.921  1.00  0.00           C  
HETATM   57  O20 UNL     1       4.207  -0.471   0.872  1.00  0.00           O  
HETATM   58  C38 UNL     1       2.054   0.076   1.586  1.00  0.00           C  
HETATM   59  O21 UNL     1       1.392   0.502   2.775  1.00  0.00           O  
HETATM   60  C39 UNL     1       0.510  -0.254   3.500  1.00  0.00           C  
HETATM   61  O22 UNL     1       0.218  -1.410   3.154  1.00  0.00           O  
HETATM   62  C40 UNL     1      -0.132   0.282   4.725  1.00  0.00           C  
HETATM   63  C41 UNL     1       0.152   1.491   5.155  1.00  0.00           C  
HETATM   64  C42 UNL     1      -0.456   2.040   6.336  1.00  0.00           C  
HETATM   65  C43 UNL     1      -1.425   1.417   7.085  1.00  0.00           C  
HETATM   66  C44 UNL     1      -1.971   1.978   8.222  1.00  0.00           C  
HETATM   67  O23 UNL     1      -2.943   1.334   8.954  1.00  0.00           O  
HETATM   68  C45 UNL     1      -3.390   0.061   8.516  1.00  0.00           C  
HETATM   69  C46 UNL     1      -1.533   3.223   8.640  1.00  0.00           C  
HETATM   70  O24 UNL     1      -2.054   3.815   9.768  1.00  0.00           O  
HETATM   71  C47 UNL     1      -0.545   3.902   7.911  1.00  0.00           C  
HETATM   72  O25 UNL     1      -0.149   5.146   8.382  1.00  0.00           O  
HETATM   73  C48 UNL     1       0.845   5.831   7.651  1.00  0.00           C  
HETATM   74  C49 UNL     1      -0.045   3.293   6.794  1.00  0.00           C  
HETATM   75  C50 UNL     1      -0.484   1.500  -2.014  1.00  0.00           C  
HETATM   76  O26 UNL     1       0.600   1.902  -2.743  1.00  0.00           O  
HETATM   77  C51 UNL     1      -1.487   0.809  -2.914  1.00  0.00           C  
HETATM   78  O27 UNL     1      -2.098   1.757  -3.772  1.00  0.00           O  
HETATM   79  C52 UNL     1      -8.282  -4.880  -1.100  1.00  0.00           C  
HETATM   80  C53 UNL     1      -9.303  -5.511  -0.393  1.00  0.00           C  
HETATM   81  C54 UNL     1      -9.595  -5.205   0.917  1.00  0.00           C  
HETATM   82  O28 UNL     1     -10.601  -5.815   1.634  1.00  0.00           O  
HETATM   83  H1  UNL     1      -8.545  -2.957   4.650  1.00  0.00           H  
HETATM   84  H2  UNL     1      -7.267  -3.040   3.372  1.00  0.00           H  
HETATM   85  H3  UNL     1      -8.687  -1.927   3.199  1.00  0.00           H  
HETATM   86  H4  UNL     1      -7.239  -2.847   1.354  1.00  0.00           H  
HETATM   87  H5  UNL     1      -5.913  -2.417  -0.557  1.00  0.00           H  
HETATM   88  H6  UNL     1      -6.560  -4.171  -2.900  1.00  0.00           H  
HETATM   89  H7  UNL     1      -3.517  -0.467  -4.020  1.00  0.00           H  
HETATM   90  H8  UNL     1      -2.312  -1.704  -3.414  1.00  0.00           H  
HETATM   91  H9  UNL     1      -3.405   0.723  -1.908  1.00  0.00           H  
HETATM   92  H10 UNL     1      -0.551  -1.087   0.116  1.00  0.00           H  
HETATM   93  H11 UNL     1       1.682  -0.408  -2.990  1.00  0.00           H  
HETATM   94  H12 UNL     1       5.077   0.608  -5.482  1.00  0.00           H  
HETATM   95  H13 UNL     1       4.588   3.670  -3.433  1.00  0.00           H  
HETATM   96  H14 UNL     1       6.444   3.182  -2.045  1.00  0.00           H  
HETATM   97  H15 UNL     1       7.430   2.535  -3.372  1.00  0.00           H  
HETATM   98  H16 UNL     1       6.321   5.198  -2.975  1.00  0.00           H  
HETATM   99  H17 UNL     1       5.296   4.602  -5.342  1.00  0.00           H  
HETATM  100  H18 UNL     1       7.408   2.685  -5.465  1.00  0.00           H  
HETATM  101  H19 UNL     1       4.218   3.581  -7.045  1.00  0.00           H  
HETATM  102  H20 UNL     1       6.392   2.240  -7.193  1.00  0.00           H  
HETATM  103  H21 UNL     1       3.005   1.581  -6.436  1.00  0.00           H  
HETATM  104  H22 UNL     1       1.959   3.181  -5.215  1.00  0.00           H  
HETATM  105  H23 UNL     1       5.151  -1.345  -5.966  1.00  0.00           H  
HETATM  106  H24 UNL     1       4.973  -3.911  -7.642  1.00  0.00           H  
HETATM  107  H25 UNL     1       3.187  -5.061  -5.365  1.00  0.00           H  
HETATM  108  H26 UNL     1       0.624  -6.168  -3.131  1.00  0.00           H  
HETATM  109  H27 UNL     1      -0.925  -7.850  -2.290  1.00  0.00           H  
HETATM  110  H28 UNL     1      -3.917  -7.132  -0.380  1.00  0.00           H  
HETATM  111  H29 UNL     1      -3.713  -3.687  -0.268  1.00  0.00           H  
HETATM  112  H30 UNL     1      -1.801  -3.146  -1.442  1.00  0.00           H  
HETATM  113  H31 UNL     1      -0.623   1.206   0.039  1.00  0.00           H  
HETATM  114  H32 UNL     1       0.896   1.718   0.925  1.00  0.00           H  
HETATM  115  H33 UNL     1       2.515   3.124   1.780  1.00  0.00           H  
HETATM  116  H34 UNL     1       5.063   2.937   0.083  1.00  0.00           H  
HETATM  117  H35 UNL     1       3.749   4.137  -0.023  1.00  0.00           H  
HETATM  118  H36 UNL     1       5.759   3.890   1.912  1.00  0.00           H  
HETATM  119  H37 UNL     1       3.825   1.819   3.239  1.00  0.00           H  
HETATM  120  H38 UNL     1       5.834   0.987   2.527  1.00  0.00           H  
HETATM  121  H39 UNL     1       3.750  -0.468   2.842  1.00  0.00           H  
HETATM  122  H40 UNL     1       4.498  -1.404   1.038  1.00  0.00           H  
HETATM  123  H41 UNL     1       1.760  -0.941   1.382  1.00  0.00           H  
HETATM  124  H42 UNL     1      -0.834  -0.314   5.278  1.00  0.00           H  
HETATM  125  H43 UNL     1       0.880   2.095   4.589  1.00  0.00           H  
HETATM  126  H44 UNL     1      -1.816   0.442   6.804  1.00  0.00           H  
HETATM  127  H45 UNL     1      -4.081  -0.410   9.240  1.00  0.00           H  
HETATM  128  H46 UNL     1      -2.589  -0.659   8.332  1.00  0.00           H  
HETATM  129  H47 UNL     1      -3.949   0.185   7.546  1.00  0.00           H  
HETATM  130  H48 UNL     1      -1.717   4.718  10.052  1.00  0.00           H  
HETATM  131  H49 UNL     1       0.556   5.887   6.567  1.00  0.00           H  
HETATM  132  H50 UNL     1       1.035   6.853   8.037  1.00  0.00           H  
HETATM  133  H51 UNL     1       1.824   5.312   7.692  1.00  0.00           H  
HETATM  134  H52 UNL     1       0.722   3.815   6.232  1.00  0.00           H  
HETATM  135  H53 UNL     1      -1.061   2.425  -1.641  1.00  0.00           H  
HETATM  136  H54 UNL     1       1.343   2.294  -2.251  1.00  0.00           H  
HETATM  137  H55 UNL     1      -0.926   0.121  -3.567  1.00  0.00           H  
HETATM  138  H56 UNL     1      -2.415   2.545  -3.250  1.00  0.00           H  
HETATM  139  H57 UNL     1      -8.097  -5.162  -2.122  1.00  0.00           H  
HETATM  140  H58 UNL     1      -9.917  -6.287  -0.871  1.00  0.00           H  
HETATM  141  H59 UNL     1     -10.772  -5.563   2.582  1.00  0.00           H  
CONECT    1    2   83   84   85
CONECT    2    3
CONECT    3    4    4   81
CONECT    4    5   86
CONECT    5    6   79   79
CONECT    6    7    7   87
CONECT    7    8   88
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   89   90
CONECT   12   13   77   91
CONECT   13   14
CONECT   14   15   47   92
CONECT   15   16
CONECT   16   17   17   38
CONECT   17   18   93
CONECT   18   19   19   36
CONECT   19   20   32
CONECT   20   21
CONECT   21   22   30   94
CONECT   22   23
CONECT   23   24   26   95
CONECT   24   25   96   97
CONECT   25   98
CONECT   26   27   28   99
CONECT   27  100
CONECT   28   29   30  101
CONECT   29  102
CONECT   30   31  103
CONECT   31  104
CONECT   32   33   33  105
CONECT   33   34   35
CONECT   34  106
CONECT   35   36   36  107
CONECT   36   37
CONECT   37   38   38
CONECT   38   39
CONECT   39   40   40   46
CONECT   40   41  108
CONECT   41   42   42  109
CONECT   42   43   44
CONECT   43  110
CONECT   44   45   46   46
CONECT   45  111
CONECT   46  112
CONECT   47   48   75  113
CONECT   48   49
CONECT   49   50   58  114
CONECT   50   51
CONECT   51   52   54  115
CONECT   52   53  116  117
CONECT   53  118
CONECT   54   55   56  119
CONECT   55  120
CONECT   56   57   58  121
CONECT   57  122
CONECT   58   59  123
CONECT   59   60
CONECT   60   61   61   62
CONECT   62   63   63  124
CONECT   63   64  125
CONECT   64   65   65   74
CONECT   65   66  126
CONECT   66   67   69   69
CONECT   67   68
CONECT   68  127  128  129
CONECT   69   70   71
CONECT   70  130
CONECT   71   72   74   74
CONECT   72   73
CONECT   73  131  132  133
CONECT   74  134
CONECT   75   76   77  135
CONECT   76  136
CONECT   77   78  137
CONECT   78  138
CONECT   79   80  139
CONECT   80   81   81  140
CONECT   81   82
CONECT   82  141
END
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SMILES for HMDB0041158 (Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside)

COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=C([O+]=C5C=C(O)C=C(OC6OC(CO)C(O)C(O)C6O)C5=C4)C4=CC(O)=C(O)C=C4)OC(COC(=O)\C=C\C4=CC(OC)=C(O)C=C4)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O
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INCHI for HMDB0041158 (Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside)

InChI=1S/C54H58O28/c1-71-32-12-22(4-8-28(32)59)5-10-39(61)74-21-38-44(66)47(69)51(82-54-50(46(68)43(65)37(20-56)79-54)81-40(62)11-6-23-13-33(72-2)41(63)34(14-23)73-3)53(80-38)77-35-18-26-30(75-49(35)24-7-9-27(58)29(60)15-24)16-25(57)17-31(26)76-52-48(70)45(67)42(64)36(19-55)78-52/h4-18,36-38,42-48,50-56,64-70H,19-21H2,1-3H3,(H4-,57,58,59,60,61,62,63)/p+1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC54H59O28
Average Molecular Weight1156.0295
Monoisotopic Molecular Weight1155.319286304
IUPAC Name3-({3-[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)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-({3-[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)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 Number110202-92-1
SMILES
COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=C([O+]=C5C=C(O)C=C(OC6OC(CO)C(O)C(O)C6O)C5=C4)C4=CC(O)=C(O)C=C4)OC(COC(=O)\C=C\C4=CC(OC)=C(O)C=C4)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O
InChI Identifier
InChI=1S/C54H58O28/c1-71-32-12-22(4-8-28(32)59)5-10-39(61)74-21-38-44(66)47(69)51(82-54-50(46(68)43(65)37(20-56)79-54)81-40(62)11-6-23-13-33(72-2)41(63)34(14-23)73-3)53(80-38)77-35-18-26-30(75-49(35)24-7-9-27(58)29(60)15-24)16-25(57)17-31(26)76-52-48(70)45(67)42(64)36(19-55)78-52/h4-18,36-38,42-48,50-56,64-70H,19-21H2,1-3H3,(H4-,57,58,59,60,61,62,63)/p+1
InChI KeyYDZFANGJNKDDKY-UHFFFAOYSA-O
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified 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 ParentFlavonoid 3-O-p-coumaroyl glycosides
Alternative Parents
Substituents
  • Flavonoid 3-o-6-p-coumaroyl-glycoside
  • Anthocyanidin-3-o-glycoside
  • Anthocyanidin-5-o-glycoside
  • Anthocyanin
  • Flavonoid-3-o-glycoside
  • 4'-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • Hydroxyflavonoid
  • Anthocyanidin
  • Phenolic glycoside
  • Hydroxycinnamic acid or derivatives
  • Cinnamic acid ester
  • Cinnamic acid or derivatives
  • Coumaric acid or derivatives
  • O-glycosyl compound
  • Glycosyl compound
  • Disaccharide
  • Benzopyran
  • Methoxyphenol
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • 1-benzopyran
  • Phenol ether
  • Styrene
  • Methoxybenzene
  • Anisole
  • Catechol
  • Phenoxy compound
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid ester
  • Alkyl aryl ether
  • Phenol
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Fatty acyl
  • Monocyclic benzene moiety
  • Oxane
  • Heteroaromatic compound
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Acetal
  • Ether
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Polyol
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Organooxygen compound
  • Primary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organic cation
  • Aromatic heteropolycyclic compound
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 Solubility0.13 g/LALOGPS
logP2.49ALOGPS
logP1.68ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)6.65ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count25ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area432.03 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity283.3 m³·mol⁻¹ChemAxon
Polarizability113.35 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]+328.71330932474
DeepCCS[M-H]-326.9930932474
DeepCCS[M-2H]-361.02230932474
DeepCCS[M+Na]+335.04330932474
AllCCS[M+H]+311.932859911
AllCCS[M+H-H2O]+312.732859911
AllCCS[M+NH4]+311.032859911
AllCCS[M+Na]+310.832859911
AllCCS[M-H]-283.032859911
AllCCS[M+Na-2H]-288.432859911
AllCCS[M+HCOO]-294.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.3.84 minutes32390414
Predicted by Siyang on May 30, 202214.7946 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.05 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid239.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2724.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid193.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid197.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid206.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid131.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid447.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid510.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)866.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1004.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid597.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1455.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid353.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid377.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate389.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA469.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water147.2 seconds40023050

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-feruloyl-2'-sinapoylsophoroside) 5-glucoside 10V, Positive-QTOFsplash10-000j-0540902403-ef0ef75c5906158863c42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside 20V, Positive-QTOFsplash10-002r-0790805401-789c40a178f5e669da352017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside 40V, Positive-QTOFsplash10-000j-0590604100-455c6c573036ef24da6c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside 10V, Positive-QTOFsplash10-0550-1900000001-ce8b401d6236241d9a092021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside 20V, Positive-QTOFsplash10-0a4m-1940001118-0bfaf6ece59d809c47ef2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside 40V, Positive-QTOFsplash10-05vk-1920000101-1f4b6a957859872ab47f2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB021047
KNApSAcK IDC00006853
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131753048
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.. .