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Showing metabocard for Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside (HMDB0032789)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:51:50 UTC
Update Date2022-03-07 02:53:28 UTC
HMDB IDHMDB0032789
Secondary Accession Numbers
  • HMDB32789
Metabolite Identification
Common NameKaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside
DescriptionKaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside has been detected, but not quantified in, brassicas. This could make kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside.
Structure
Data?1563862307
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032789 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside)


  Mrv0541 05061306412D          

 80 87  0  0  0  0            999 V2000
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    6.4302   -0.4125    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
    7.8592    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
    7.1447    0.8250    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
    4.2868    0.8250    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
    0.0000   -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
    6.4302    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
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 80 46  1  0  0  0  0
 80 49  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032789 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside)

HMDB0032789
     RDKit          3D
Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside
140147  0  0  0  0  0  0  0  0999 V2000
   10.2868   -0.7017    5.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5641   -0.1080    5.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9298    0.5818    3.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0567    0.7226    2.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4411    1.4075    1.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5271    1.5413    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3579    0.9517    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4002    1.0453   -0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6214    1.7393   -1.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2287    0.3558   -0.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1788    0.2573   -1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839    0.1087   -0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970   -0.8605   -1.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152   -0.6063   -1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246   -1.6450   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   -1.3755   -0.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   -0.8809    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961   -0.9630   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -1.6767   -1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   -1.2969   -2.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598   -2.0081   -3.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341   -3.1215   -4.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3805   -3.8384   -5.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1452   -3.5061   -3.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093   -2.7873   -2.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287   -0.3707   -0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9848    0.8828    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509    1.5926    2.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594    2.1776    2.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2329    3.1721    1.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3061    2.9051    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8467    3.3267   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8354    1.5266    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1757    1.4876    0.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3734    0.7680   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8736    1.6266   -1.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2024    1.9304   -1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5249    3.4014   -1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9257    4.2053   -0.7394 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9189    1.4105   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2939    1.5382   -0.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6680   -0.0772   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9537   -0.3868    1.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2706   -0.4183   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3587   -0.9872   -1.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7334    0.8273    2.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5252   -0.5242    1.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5474    1.2957    3.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9271    2.2563    3.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745    1.7509    3.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    1.1816    2.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368    1.3033    3.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021    0.4579    1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265   -0.1376    1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -0.0158    2.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -2.9111   -0.7511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749   -3.1693   -1.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116   -4.6179   -2.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082   -5.5286   -1.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419   -2.3149   -3.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   -2.4532   -4.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -0.8558   -2.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439   -0.3379   -2.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3257   -0.4572    0.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7268   -1.7649    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5298   -2.1352    1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9588   -3.4552    1.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0032789 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside)


  Mrv0541 05061306412D          

 80 87  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0032789

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C50H60O30/c1-69-23-9-17(10-24(70-2)31(23)58)3-8-29(57)77-45-37(64)33(60)26(14-52)74-49(45)80-46-38(65)34(61)27(15-53)75-50(46)79-44-35(62)30-21(56)11-20(12-22(30)72-42(44)18-4-6-19(55)7-5-18)71-47-41(68)39(66)43(28(16-54)76-47)78-48-40(67)36(63)32(59)25(13-51)73-48/h3-12,25-28,32-34,36-41,43,45-56,58-61,63-68H,13-16H2,1-2H3/b8-3+

> <INCHI_KEY>
XDAUDAFKKQNYME-FPYGCLRLSA-N

> <FORMULA>
C50H60O30

> <MOLECULAR_WEIGHT>
1140.9934

> <EXACT_MASS>
1140.31694058

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
109.59305950148429

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
-3.236026493999999

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.657708985213786

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.074638833476117

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685812700221833

> <JCHEM_POLAR_SURFACE_AREA>
468.58000000000027

> <JCHEM_REFRACTIVITY>
258.7406000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032789 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside)

HMDB0032789
     RDKit          3D
Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside
140147  0  0  0  0  0  0  0  0999 V2000
   10.2868   -0.7017    5.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5641   -0.1080    5.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9298    0.5818    3.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0567    0.7226    2.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4411    1.4075    1.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5271    1.5413    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3579    0.9517    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4002    1.0453   -0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6214    1.7393   -1.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2287    0.3558   -0.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1788    0.2573   -1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839    0.1087   -0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970   -0.8605   -1.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152   -0.6063   -1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246   -1.6450   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   -1.3755   -0.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   -0.8809    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961   -0.9630   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -1.6767   -1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   -1.2969   -2.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598   -2.0081   -3.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341   -3.1215   -4.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3805   -3.8384   -5.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1452   -3.5061   -3.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093   -2.7873   -2.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287   -0.3707   -0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776    0.3032    0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848    0.8828    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509    1.5926    2.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594    2.1776    2.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5706    2.0234    2.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2329    3.1721    1.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3061    2.9051    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8467    3.3267   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5443    4.6899   -0.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8354    1.5266    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1757    1.4876    0.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3734    0.7680   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8736    1.6266   -1.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2024    1.9304   -1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5249    3.4014   -1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9257    4.2053   -0.7394 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9189    1.4105   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2939    1.5382   -0.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6680   -0.0772   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9537   -0.3868    1.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2706   -0.4183   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3587   -0.9872   -1.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7334    0.8273    2.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5252   -0.5242    1.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5474    1.2957    3.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9271    2.2563    3.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745    1.7509    3.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    1.1816    2.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368    1.3033    3.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021    0.4579    1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265   -0.1376    1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -0.0158    2.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -2.9111   -0.7511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749   -3.1693   -1.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116   -4.6179   -2.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082   -5.5286   -1.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419   -2.3149   -3.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   -2.4532   -4.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -0.8558   -2.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439   -0.3379   -2.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3257   -0.4572    0.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7268   -1.7649    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5298   -2.1352    1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9588   -3.4552    1.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6058   -2.0525   -0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5611   -3.3952   -1.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3549   -1.2352   -2.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3694   -1.2748   -2.9542 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7107    1.9417    1.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5972    1.8114    2.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8693    2.2903    2.7058 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5108    3.0300    1.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1830    1.1003    3.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0938    0.9930    4.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5077    0.1067    5.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2916   -1.2953    6.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0502   -1.3074    4.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0980    0.3001    2.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8449    2.1391   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0493    0.3563    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1924    0.8817   -2.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917    1.0354   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.3777   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161   -1.4466    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297   -0.4105   -2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450   -1.7078   -4.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700   -3.5588   -6.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647   -4.3868   -3.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395   -3.1214   -1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7912    0.7272    0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4911    1.3068    1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1013    3.6399    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6427    3.1887   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9731    2.7609   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6546    5.1135   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2413    0.9413    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4008    0.3832   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2859   -1.1013    2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0424    1.9379    4.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498    2.3037    4.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    1.7993    4.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886   -3.1911   -1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170   -4.7215   -2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012   -4.8675   -3.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139   -5.6289   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563   -2.7246   -3.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -1.7694   -4.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779   -0.2557   -3.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883    0.5182   -2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9717   -1.9120    2.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4184   -1.4385    1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9213   -0.4852   -3.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0411    2.4938    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3408    2.4109    1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7961    3.3692    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0014    3.9466    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9719    0.5416    5.6951 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  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 36 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 29 53  2  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
 56 57  1  0
 57 58  2  0
 15 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 60 63  1  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 12 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 68 71  1  0
 71 72  1  0
 71 73  1  0
 73 74  1  0
  5 75  2  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 76 79  2  0
 79 80  1  0
 79  3  1  0
 73 11  1  0
 65 14  1  0
 57 17  1  0
 25 19  1  0
 56 27  1  0
 51 31  1  0
 47 38  1  0
  1 81  1  0
  1 82  1  0
  1 83  1  0
  4 84  1  0
  6 85  1  0
  7 86  1  0
 11 87  1  0
 12 88  1  0
 14 89  1  0
 15 90  1  0
 20 91  1  0
 21 92  1  0
 23 93  1  0
 24 94  1  0
 25 95  1  0
 28 96  1  0
 31 97  1  0
 33 98  1  0
 34 99  1  0
 34100  1  0
 35101  1  0
 36102  1  0
 38103  1  0
 40104  1  0
 41105  1  0
 41106  1  0
 42107  1  0
 43108  1  0
 44109  1  0
 45110  1  0
 46111  1  0
 47112  1  0
 48113  1  0
 49114  1  0
 50115  1  0
 51116  1  0
 52117  1  0
 53118  1  0
 55119  1  0
 60120  1  0
 61121  1  0
 61122  1  0
 62123  1  0
 63124  1  0
 64125  1  0
 65126  1  0
 66127  1  0
 68128  1  0
 69129  1  0
 69130  1  0
 70131  1  0
 71132  1  0
 72133  1  0
 73134  1  0
 74135  1  0
 75136  1  0
 78137  1  0
 78138  1  0
 78139  1  0
 80140  1  0
M  END
Download

PDB for HMDB0032789 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside)

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      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337   1.540   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -5.335  10.780   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -5.335   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      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1   69                                                            
CONECT    2   70                                                            
CONECT    3    8   17                                                       
CONECT    4    6   18                                                       
CONECT    5    7   18                                                       
CONECT    6    4   19                                                       
CONECT    7    5   19                                                       
CONECT    8    3   29                                                       
CONECT    9   17   23                                                       
CONECT   10   17   24                                                       
CONECT   11   20   21                                                       
CONECT   12   20   22                                                       
CONECT   13   25   51                                                       
CONECT   14   26   52                                                       
CONECT   15   27   53                                                       
CONECT   16   28   54                                                       
CONECT   17    3    9   10                                                  
CONECT   18    4    5   42                                                  
CONECT   19    6    7   55                                                  
CONECT   20   11   12   71                                                  
CONECT   21   11   30   56                                                  
CONECT   22   12   30   72                                                  
CONECT   23    9   31   69                                                  
CONECT   24   10   31   70                                                  
CONECT   25   13   32   73                                                  
CONECT   26   14   33   74                                                  
CONECT   27   15   34   75                                                  
CONECT   28   16   43   76                                                  
CONECT   29    8   57   77                                                  
CONECT   30   21   22   35                                                  
CONECT   31   23   24   58                                                  
CONECT   32   25   36   59                                                  
CONECT   33   26   37   60                                                  
CONECT   34   27   38   61                                                  
CONECT   35   30   44   62                                                  
CONECT   36   32   40   63                                                  
CONECT   37   33   45   64                                                  
CONECT   38   34   46   65                                                  
CONECT   39   41   43   66                                                  
CONECT   40   36   48   67                                                  
CONECT   41   39   47   68                                                  
CONECT   42   18   44   72                                                  
CONECT   43   28   39   78                                                  
CONECT   44   35   42   79                                                  
CONECT   45   37   49   77                                                  
CONECT   46   38   50   80                                                  
CONECT   47   41   71   76                                                  
CONECT   48   40   73   78                                                  
CONECT   49   45   74   80                                                  
CONECT   50   46   75   79                                                  
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   19                                                            
CONECT   56   21                                                            
CONECT   57   29                                                            
CONECT   58   31                                                            
CONECT   59   32                                                            
CONECT   60   33                                                            
CONECT   61   34                                                            
CONECT   62   35                                                            
CONECT   63   36                                                            
CONECT   64   37                                                            
CONECT   65   38                                                            
CONECT   66   39                                                            
CONECT   67   40                                                            
CONECT   68   41                                                            
CONECT   69    1   23                                                       
CONECT   70    2   24                                                       
CONECT   71   20   47                                                       
CONECT   72   22   42                                                       
CONECT   73   25   48                                                       
CONECT   74   26   49                                                       
CONECT   75   27   50                                                       
CONECT   76   28   47                                                       
CONECT   77   29   45                                                       
CONECT   78   43   48                                                       
CONECT   79   44   50                                                       
CONECT   80   46   49                                                       
MASTER        0    0    0    0    0    0    0    0   80    0  174    0
END
Download

3D PDB for HMDB0032789 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside)

COMPND    HMDB0032789
HETATM    1  C1  UNL     1      10.287  -0.702   5.170  1.00  0.00           C  
HETATM    2  O1  UNL     1      11.564  -0.108   5.009  1.00  0.00           O  
HETATM    3  C2  UNL     1      11.930   0.582   3.846  1.00  0.00           C  
HETATM    4  C3  UNL     1      11.057   0.723   2.796  1.00  0.00           C  
HETATM    5  C4  UNL     1      11.441   1.407   1.660  1.00  0.00           C  
HETATM    6  C5  UNL     1      10.527   1.541   0.514  1.00  0.00           C  
HETATM    7  C6  UNL     1       9.358   0.952   0.496  1.00  0.00           C  
HETATM    8  C7  UNL     1       8.400   1.045  -0.618  1.00  0.00           C  
HETATM    9  O2  UNL     1       8.621   1.739  -1.634  1.00  0.00           O  
HETATM   10  O3  UNL     1       7.229   0.356  -0.575  1.00  0.00           O  
HETATM   11  C8  UNL     1       6.179   0.257  -1.491  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.884   0.109  -0.731  1.00  0.00           C  
HETATM   13  O4  UNL     1       4.097  -0.861  -1.278  1.00  0.00           O  
HETATM   14  C10 UNL     1       2.715  -0.606  -1.341  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.025  -1.645  -0.411  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.787  -1.375  -0.102  1.00  0.00           O  
HETATM   17  C12 UNL     1      -0.375  -0.881   0.146  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.496  -0.963  -0.611  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.626  -1.677  -1.892  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.628  -1.297  -2.791  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.860  -2.008  -3.944  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.134  -3.121  -4.286  1.00  0.00           C  
HETATM   23  O6  UNL     1      -2.380  -3.838  -5.463  1.00  0.00           O  
HETATM   24  C18 UNL     1      -1.145  -3.506  -3.410  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.909  -2.787  -2.245  1.00  0.00           C  
HETATM   26  O7  UNL     1      -2.629  -0.371  -0.217  1.00  0.00           O  
HETATM   27  C20 UNL     1      -2.778   0.303   0.868  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.985   0.883   1.212  1.00  0.00           C  
HETATM   29  C22 UNL     1      -4.151   1.593   2.355  1.00  0.00           C  
HETATM   30  O8  UNL     1      -5.359   2.178   2.728  1.00  0.00           O  
HETATM   31  C23 UNL     1      -6.571   2.023   2.071  1.00  0.00           C  
HETATM   32  O9  UNL     1      -7.233   3.172   1.729  1.00  0.00           O  
HETATM   33  C24 UNL     1      -8.306   2.905   0.882  1.00  0.00           C  
HETATM   34  C25 UNL     1      -7.847   3.327  -0.522  1.00  0.00           C  
HETATM   35  O10 UNL     1      -7.544   4.690  -0.483  1.00  0.00           O  
HETATM   36  C26 UNL     1      -8.835   1.527   0.903  1.00  0.00           C  
HETATM   37  O11 UNL     1     -10.176   1.488   0.531  1.00  0.00           O  
HETATM   38  C27 UNL     1     -10.373   0.768  -0.640  1.00  0.00           C  
HETATM   39  O12 UNL     1     -10.874   1.627  -1.596  1.00  0.00           O  
HETATM   40  C28 UNL     1     -12.202   1.930  -1.517  1.00  0.00           C  
HETATM   41  C29 UNL     1     -12.525   3.401  -1.693  1.00  0.00           C  
HETATM   42  O13 UNL     1     -11.926   4.205  -0.739  1.00  0.00           O  
HETATM   43  C30 UNL     1     -12.919   1.410  -0.307  1.00  0.00           C  
HETATM   44  O14 UNL     1     -14.294   1.538  -0.562  1.00  0.00           O  
HETATM   45  C31 UNL     1     -12.668  -0.077  -0.105  1.00  0.00           C  
HETATM   46  O15 UNL     1     -12.954  -0.387   1.215  1.00  0.00           O  
HETATM   47  C32 UNL     1     -11.271  -0.418  -0.504  1.00  0.00           C  
HETATM   48  O16 UNL     1     -11.359  -0.987  -1.801  1.00  0.00           O  
HETATM   49  C33 UNL     1      -8.733   0.827   2.232  1.00  0.00           C  
HETATM   50  O17 UNL     1      -8.525  -0.524   1.970  1.00  0.00           O  
HETATM   51  C34 UNL     1      -7.547   1.296   3.035  1.00  0.00           C  
HETATM   52  O18 UNL     1      -7.927   2.256   3.965  1.00  0.00           O  
HETATM   53  C35 UNL     1      -3.074   1.751   3.220  1.00  0.00           C  
HETATM   54  C36 UNL     1      -1.866   1.182   2.896  1.00  0.00           C  
HETATM   55  O19 UNL     1      -0.737   1.303   3.724  1.00  0.00           O  
HETATM   56  C37 UNL     1      -1.702   0.458   1.730  1.00  0.00           C  
HETATM   57  C38 UNL     1      -0.527  -0.138   1.351  1.00  0.00           C  
HETATM   58  O20 UNL     1       0.468  -0.016   2.111  1.00  0.00           O  
HETATM   59  O21 UNL     1       2.335  -2.911  -0.751  1.00  0.00           O  
HETATM   60  C39 UNL     1       2.875  -3.169  -1.971  1.00  0.00           C  
HETATM   61  C40 UNL     1       2.512  -4.618  -2.344  1.00  0.00           C  
HETATM   62  O22 UNL     1       3.008  -5.529  -1.426  1.00  0.00           O  
HETATM   63  C41 UNL     1       2.442  -2.315  -3.111  1.00  0.00           C  
HETATM   64  O23 UNL     1       3.470  -2.453  -4.094  1.00  0.00           O  
HETATM   65  C42 UNL     1       2.305  -0.856  -2.748  1.00  0.00           C  
HETATM   66  O24 UNL     1       1.044  -0.338  -2.969  1.00  0.00           O  
HETATM   67  O25 UNL     1       5.326  -0.457   0.511  1.00  0.00           O  
HETATM   68  C43 UNL     1       5.727  -1.765   0.334  1.00  0.00           C  
HETATM   69  C44 UNL     1       6.530  -2.135   1.596  1.00  0.00           C  
HETATM   70  O26 UNL     1       6.959  -3.455   1.518  1.00  0.00           O  
HETATM   71  C45 UNL     1       6.606  -2.052  -0.829  1.00  0.00           C  
HETATM   72  O27 UNL     1       6.561  -3.395  -1.139  1.00  0.00           O  
HETATM   73  C46 UNL     1       6.355  -1.235  -2.043  1.00  0.00           C  
HETATM   74  O28 UNL     1       7.369  -1.275  -2.954  1.00  0.00           O  
HETATM   75  C47 UNL     1      12.711   1.942   1.607  1.00  0.00           C  
HETATM   76  C48 UNL     1      13.597   1.811   2.645  1.00  0.00           C  
HETATM   77  O29 UNL     1      14.869   2.290   2.706  1.00  0.00           O  
HETATM   78  C49 UNL     1      15.511   3.030   1.658  1.00  0.00           C  
HETATM   79  C50 UNL     1      13.183   1.100   3.812  1.00  0.00           C  
HETATM   80  O30 UNL     1      14.094   0.993   4.828  1.00  0.00           O  
HETATM   81  H1  UNL     1       9.508   0.107   5.231  1.00  0.00           H  
HETATM   82  H2  UNL     1      10.292  -1.295   6.082  1.00  0.00           H  
HETATM   83  H3  UNL     1      10.050  -1.307   4.265  1.00  0.00           H  
HETATM   84  H4  UNL     1      10.098   0.300   2.882  1.00  0.00           H  
HETATM   85  H5  UNL     1      10.845   2.139  -0.324  1.00  0.00           H  
HETATM   86  H6  UNL     1       9.049   0.356   1.329  1.00  0.00           H  
HETATM   87  H7  UNL     1       6.192   0.882  -2.362  1.00  0.00           H  
HETATM   88  H8  UNL     1       4.392   1.035  -0.437  1.00  0.00           H  
HETATM   89  H9  UNL     1       2.424   0.378  -0.991  1.00  0.00           H  
HETATM   90  H10 UNL     1       2.716  -1.447   0.558  1.00  0.00           H  
HETATM   91  H11 UNL     1      -3.230  -0.411  -2.543  1.00  0.00           H  
HETATM   92  H12 UNL     1      -3.645  -1.708  -4.648  1.00  0.00           H  
HETATM   93  H13 UNL     1      -1.870  -3.559  -6.311  1.00  0.00           H  
HETATM   94  H14 UNL     1      -0.565  -4.387  -3.653  1.00  0.00           H  
HETATM   95  H15 UNL     1      -0.139  -3.121  -1.572  1.00  0.00           H  
HETATM   96  H16 UNL     1      -4.791   0.727   0.495  1.00  0.00           H  
HETATM   97  H17 UNL     1      -6.491   1.307   1.222  1.00  0.00           H  
HETATM   98  H18 UNL     1      -9.101   3.640   1.156  1.00  0.00           H  
HETATM   99  H19 UNL     1      -8.643   3.189  -1.276  1.00  0.00           H  
HETATM  100  H20 UNL     1      -6.973   2.761  -0.849  1.00  0.00           H  
HETATM  101  H21 UNL     1      -7.655   5.113  -1.377  1.00  0.00           H  
HETATM  102  H22 UNL     1      -8.241   0.941   0.138  1.00  0.00           H  
HETATM  103  H23 UNL     1      -9.401   0.383  -1.050  1.00  0.00           H  
HETATM  104  H24 UNL     1     -12.700   1.431  -2.404  1.00  0.00           H  
HETATM  105  H25 UNL     1     -12.329   3.746  -2.707  1.00  0.00           H  
HETATM  106  H26 UNL     1     -13.641   3.487  -1.530  1.00  0.00           H  
HETATM  107  H27 UNL     1     -12.318   4.083   0.165  1.00  0.00           H  
HETATM  108  H28 UNL     1     -12.726   1.989   0.618  1.00  0.00           H  
HETATM  109  H29 UNL     1     -14.856   1.190   0.175  1.00  0.00           H  
HETATM  110  H30 UNL     1     -13.425  -0.643  -0.717  1.00  0.00           H  
HETATM  111  H31 UNL     1     -12.500   0.232   1.853  1.00  0.00           H  
HETATM  112  H32 UNL     1     -10.878  -1.221   0.148  1.00  0.00           H  
HETATM  113  H33 UNL     1     -10.767  -1.752  -1.923  1.00  0.00           H  
HETATM  114  H34 UNL     1      -9.640   0.918   2.849  1.00  0.00           H  
HETATM  115  H35 UNL     1      -9.286  -1.101   2.225  1.00  0.00           H  
HETATM  116  H36 UNL     1      -6.998   0.505   3.558  1.00  0.00           H  
HETATM  117  H37 UNL     1      -8.042   1.938   4.877  1.00  0.00           H  
HETATM  118  H38 UNL     1      -3.150   2.304   4.132  1.00  0.00           H  
HETATM  119  H39 UNL     1      -0.731   1.799   4.598  1.00  0.00           H  
HETATM  120  H40 UNL     1       3.989  -3.191  -1.898  1.00  0.00           H  
HETATM  121  H41 UNL     1       1.417  -4.721  -2.426  1.00  0.00           H  
HETATM  122  H42 UNL     1       3.001  -4.868  -3.332  1.00  0.00           H  
HETATM  123  H43 UNL     1       2.414  -5.629  -0.644  1.00  0.00           H  
HETATM  124  H44 UNL     1       1.556  -2.725  -3.629  1.00  0.00           H  
HETATM  125  H45 UNL     1       3.359  -1.769  -4.793  1.00  0.00           H  
HETATM  126  H46 UNL     1       2.978  -0.256  -3.448  1.00  0.00           H  
HETATM  127  H47 UNL     1       0.888   0.518  -2.527  1.00  0.00           H  
HETATM  128  H48 UNL     1       4.840  -2.418   0.375  1.00  0.00           H  
HETATM  129  H49 UNL     1       5.972  -1.912   2.521  1.00  0.00           H  
HETATM  130  H50 UNL     1       7.418  -1.439   1.596  1.00  0.00           H  
HETATM  131  H51 UNL     1       7.646  -3.579   2.229  1.00  0.00           H  
HETATM  132  H52 UNL     1       7.689  -1.860  -0.549  1.00  0.00           H  
HETATM  133  H53 UNL     1       6.537  -3.581  -2.115  1.00  0.00           H  
HETATM  134  H54 UNL     1       5.402  -1.442  -2.510  1.00  0.00           H  
HETATM  135  H55 UNL     1       7.921  -0.485  -3.050  1.00  0.00           H  
HETATM  136  H56 UNL     1      13.041   2.494   0.700  1.00  0.00           H  
HETATM  137  H57 UNL     1      16.341   2.411   1.233  1.00  0.00           H  
HETATM  138  H58 UNL     1      14.796   3.369   0.909  1.00  0.00           H  
HETATM  139  H59 UNL     1      16.001   3.947   2.090  1.00  0.00           H  
HETATM  140  H60 UNL     1      13.972   0.542   5.695  1.00  0.00           H  
CONECT    1    2   81   82   83
CONECT    2    3
CONECT    3    4    4   79
CONECT    4    5   84
CONECT    5    6   75   75
CONECT    6    7    7   85
CONECT    7    8   86
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   73   87
CONECT   12   13   67   88
CONECT   13   14
CONECT   14   15   65   89
CONECT   15   16   59   90
CONECT   16   17
CONECT   17   18   18   57
CONECT   18   19   26
CONECT   19   20   20   25
CONECT   20   21   91
CONECT   21   22   22   92
CONECT   22   23   24
CONECT   23   93
CONECT   24   25   25   94
CONECT   25   95
CONECT   26   27
CONECT   27   28   28   56
CONECT   28   29   96
CONECT   29   30   53   53
CONECT   30   31
CONECT   31   32   51   97
CONECT   32   33
CONECT   33   34   36   98
CONECT   34   35   99  100
CONECT   35  101
CONECT   36   37   49  102
CONECT   37   38
CONECT   38   39   47  103
CONECT   39   40
CONECT   40   41   43  104
CONECT   41   42  105  106
CONECT   42  107
CONECT   43   44   45  108
CONECT   44  109
CONECT   45   46   47  110
CONECT   46  111
CONECT   47   48  112
CONECT   48  113
CONECT   49   50   51  114
CONECT   50  115
CONECT   51   52  116
CONECT   52  117
CONECT   53   54  118
CONECT   54   55   56   56
CONECT   55  119
CONECT   56   57
CONECT   57   58   58
CONECT   59   60
CONECT   60   61   63  120
CONECT   61   62  121  122
CONECT   62  123
CONECT   63   64   65  124
CONECT   64  125
CONECT   65   66  126
CONECT   66  127
CONECT   67   68
CONECT   68   69   71  128
CONECT   69   70  129  130
CONECT   70  131
CONECT   71   72   73  132
CONECT   72  133
CONECT   73   74  134
CONECT   74  135
CONECT   75   76  136
CONECT   76   77   79   79
CONECT   77   78
CONECT   78  137  138  139
CONECT   79   80
CONECT   80  140
END
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SMILES for HMDB0032789 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside)

COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O
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INCHI for HMDB0032789 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside)

InChI=1S/C50H60O30/c1-69-23-9-17(10-24(70-2)31(23)58)3-8-29(57)77-45-37(64)33(60)26(14-52)74-49(45)80-46-38(65)34(61)27(15-53)75-50(46)79-44-35(62)30-21(56)11-20(12-22(30)72-42(44)18-4-6-19(55)7-5-18)71-47-41(68)39(66)43(28(16-54)76-47)78-48-40(67)36(63)32(59)25(13-51)73-48/h3-12,25-28,32-34,36-41,43,45-56,58-61,63-68H,13-16H2,1-2H3/b8-3+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-({2-[(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acidHMDB
Chemical FormulaC50H60O30
Average Molecular Weight1140.9934
Monoisotopic Molecular Weight1140.31694058
IUPAC Name2-({2-[(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Traditional Name2-({2-[(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CAS Registry Number220342-43-8
SMILES
COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O
InChI Identifier
InChI=1S/C50H60O30/c1-69-23-9-17(10-24(70-2)31(23)58)3-8-29(57)77-45-37(64)33(60)26(14-52)74-49(45)80-46-38(65)34(61)27(15-53)75-50(46)79-44-35(62)30-21(56)11-20(12-22(30)72-42(44)18-4-6-19(55)7-5-18)71-47-41(68)39(66)43(28(16-54)76-47)78-48-40(67)36(63)32(59)25(13-51)73-48/h3-12,25-28,32-34,36-41,43,45-56,58-61,63-68H,13-16H2,1-2H3/b8-3+
InChI KeyXDAUDAFKKQNYME-FPYGCLRLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-7-O-glycosides
Alternative Parents
Substituents
  • Flavonoid-3-o-glycoside
  • Flavonoid-7-o-glycoside
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Hydroxyflavonoid
  • Flavone
  • Phenolic glycoside
  • Cinnamic acid ester
  • Cinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • O-glycosyl compound
  • Chromone
  • Glycosyl compound
  • Disaccharide
  • Methoxyphenol
  • Benzopyran
  • M-dimethoxybenzene
  • 1-benzopyran
  • Dimethoxybenzene
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Phenoxy compound
  • Styrene
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Fatty acid ester
  • Phenol
  • Pyranone
  • Pyran
  • Oxane
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Heteroaromatic compound
  • Enoate ester
  • Vinylogous acid
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Ether
  • Acetal
  • Oxacycle
  • Polyol
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Primary alcohol
  • Organic oxide
  • Carbonyl group
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • 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 Solubility3.71 g/LALOGPS
logP0.32ALOGPS
logP-3.2ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)8.07ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count29ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area468.58 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity258.74 m³·mol⁻¹ChemAxon
Polarizability109.59 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]+326.82830932474
DeepCCS[M-H]-325.00230932474
DeepCCS[M-2H]-359.03530932474
DeepCCS[M+Na]+332.95730932474
AllCCS[M+H]+297.832859911
AllCCS[M+H-H2O]+298.732859911
AllCCS[M+NH4]+296.832859911
AllCCS[M+Na]+296.632859911
AllCCS[M-H]-285.232859911
AllCCS[M+Na-2H]-290.732859911
AllCCS[M+HCOO]-296.732859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside 10V, Positive-QTOFsplash10-074l-0841664925-0c8728cbaf814ea12d6a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside 20V, Positive-QTOFsplash10-06r2-0460936612-c9bc1583a6b8a8b1ce072016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside 40V, Positive-QTOFsplash10-06rb-0540924211-7ea12870f3e303bcc0de2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside 10V, Negative-QTOFsplash10-00di-0941013423-5abf54714a28b7799baa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside 20V, Negative-QTOFsplash10-00di-1941231201-948fc979d13858a57be02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside 40V, Negative-QTOFsplash10-05fr-2492202000-2246fcd166c75297118e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside 10V, Positive-QTOFsplash10-03di-0200009000-16f19a5a7708440c97592021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside 20V, Positive-QTOFsplash10-03do-0900009000-76928ae9e8410a4a097d2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside 40V, Positive-QTOFsplash10-03di-0000009000-0107d61688e5f0ce4c2d2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside 10V, Negative-QTOFsplash10-000i-0900000000-ed2d5d34142d865fdaad2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside 20V, Negative-QTOFsplash10-052r-0900005000-7557c6c39724fc7746252021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside 40V, Negative-QTOFsplash10-0a4i-0100009000-19e9418ef492ad7015bc2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB010760
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751309
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.. .