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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:43:14 UTC

Update Date

2022-03-07 02:55:45 UTC

HMDB ID

HMDB0038405

Secondary Accession Numbers

HMDB38405

Metabolite Identification

Common Name

6-Sinapoylglucoraphenin

Description

6-Sinapoylglucoraphenin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. 6-Sinapoylglucoraphenin has been detected, but not quantified in, brassicas. This could make 6-sinapoylglucoraphenin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6-Sinapoylglucoraphenin.

Structure

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


  Mrv0541 05061310252D          

 41 42  0  0  0  0            999 V2000
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    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
    2.1434    3.7125    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
   -2.8579   -4.1250    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
   -2.1434   -3.7125    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
   -2.8579   -4.9500    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  2  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
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 15 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17  6  1  0  0  0  0
 18  8  1  0  0  0  0
 19 14  2  0  0  0  0
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 20 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 17  2  0  0  0  0
 25 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  1  0  0  0  0
 34  1  1  0  0  0  0
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 35  2  1  0  0  0  0
 35 15  1  0  0  0  0
 36 12  1  0  0  0  0
 36 18  1  0  0  0  0
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 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
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 39 23  1  0  0  0  0
 40  3  1  0  0  0  0
 40  9  1  0  0  0  0
 40 30  2  0  0  0  0
 41 31  1  0  0  0  0
 41 32  2  0  0  0  0
 41 33  2  0  0  0  0
 41 38  1  0  0  0  0
M  END

HMDB0038405
     RDKit          3D
6-Sinapoylglucoraphenin
 72 73  0  0  0  0  0  0  0  0999 V2000
   -6.0887    5.8424    2.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3592    5.2228    2.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3241    3.9045    2.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1315    3.2906    1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0705    1.9859    1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7623    1.3971    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4714    0.1446    0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330   -0.2392    0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288   -1.4211    0.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548    0.6787    0.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077    0.7187    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977    0.0934   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199   -1.2824   -0.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263   -1.9227   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -1.4210   -2.1267 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904   -1.8931   -2.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219   -2.5916   -2.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3480   -2.0635   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5767   -1.6750   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178   -2.3012   -0.4775 S   0  0  0  0  0  4  0  0  0  0  0  0
    9.9748   -0.9161    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8019   -3.2200   -1.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -1.6478   -4.2144 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0439   -1.7842    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942   -2.5287    0.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4671    0.0816    1.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283    0.5476    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665    1.8189    0.6252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2725    1.3537    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5247    1.9485    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2081    0.2478    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4870    3.2822    2.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7642    3.8259    2.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2469    6.8356    3.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5689    6.0473    1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4028    5.2175    3.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2274    3.8184    2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    2.0541    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2668   -0.5484    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    1.8312    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718    0.4321    1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6361   -0.9473   -2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5210   -0.4979   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4225   -2.6662    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398   -0.2365    2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042    1.0309    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    0.6643   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9686   -0.6850    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8438    4.7752    2.6238 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
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 16 24  2  0
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 11 48  1  0
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 34 66  1  0
 35 67  1  0
 36 68  1  0
 39 69  1  0
 39 70  1  0
 39 71  1  0
 41 72  1  0
M  END


  Mrv0541 05061310252D          

 41 42  0  0  0  0            999 V2000
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    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
    2.1434    3.7125    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
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    3.5724    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  2  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17  6  1  0  0  0  0
 18  8  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 17  2  0  0  0  0
 25 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  1  0  0  0  0
 34  1  1  0  0  0  0
 34 14  1  0  0  0  0
 35  2  1  0  0  0  0
 35 15  1  0  0  0  0
 36 12  1  0  0  0  0
 36 18  1  0  0  0  0
 37 16  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39 17  1  0  0  0  0
 39 23  1  0  0  0  0
 40  3  1  0  0  0  0
 40  9  1  0  0  0  0
 40 30  2  0  0  0  0
 41 31  1  0  0  0  0
 41 32  2  0  0  0  0
 41 33  2  0  0  0  0
 41 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038405

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OCC2OC(S\C(CC\C=C\S(C)=O)=N\OS(O)(=O)=O)C(O)C(O)C2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H31NO14S3/c1-34-14-10-13(11-15(35-2)19(14)26)7-8-18(25)36-12-16-20(27)21(28)22(29)23(37-16)39-17(24-38-41(31,32)33)6-4-5-9-40(3)30/h5,7-11,16,20-23,26-29H,4,6,12H2,1-3H3,(H,31,32,33)/b8-7+,9-5+,24-17+

> <INCHI_KEY>
ZXXHJOWBIQIEDP-FKHFMQJFSA-N

> <FORMULA>
C23H31NO14S3

> <MOLECULAR_WEIGHT>
641.686

> <EXACT_MASS>
641.090666775

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
61.74721951361508

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(E)-[(4E)-5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxy}sulfonic acid

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
-2.200231730566176

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.288467286432239

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.805741046526257

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5010358639332858

> <JCHEM_POLAR_SURFACE_AREA>
227.93999999999994

> <JCHEM_REFRACTIVITY>
148.22489999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(E)-[(4E)-5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038405
     RDKit          3D
6-Sinapoylglucoraphenin
 72 73  0  0  0  0  0  0  0  0999 V2000
   -6.0887    5.8424    2.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3592    5.2228    2.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3241    3.9045    2.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1315    3.2906    1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0705    1.9859    1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7623    1.3971    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4714    0.1446    0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330   -0.2392    0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288   -1.4211    0.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548    0.6787    0.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077    0.7187    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977    0.0934   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199   -1.2824   -0.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263   -1.9227   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -1.4210   -2.1267 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904   -1.8931   -2.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219   -2.5916   -2.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680   -1.5134   -1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3480   -2.0635   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5767   -1.6750   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178   -2.3012   -0.4775 S   0  0  0  0  0  4  0  0  0  0  0  0
    9.9748   -0.9161    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8019   -3.2200   -1.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -1.6478   -4.2144 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400   -2.0184   -4.8170 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714   -3.4030   -5.6187 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.0880   -4.5474   -5.2701 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965   -3.1070   -7.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6166   -3.7695   -5.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439   -1.7842    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942   -2.5287    0.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -0.3650    1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4671    0.0816    1.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283    0.5476    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665    1.8189    0.6252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2725    1.3537    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5247    1.9485    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6703    1.4025    1.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2081    0.2478    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4870    3.2822    2.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7642    3.8259    2.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2469    6.8356    3.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5689    6.0473    1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4028    5.2175    3.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2274    3.8184    2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    2.0541    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2668   -0.5484    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    1.8312    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718    0.4321    1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268    0.5296   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846   -3.0383   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0221   -3.0695   -3.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324   -3.4110   -1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729   -0.9208   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5230   -0.7803   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2296   -2.7872   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6361   -0.9473   -2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6430   -1.2478    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5210   -0.4979   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2568   -0.1355    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6902   -4.5897   -4.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770   -2.2818    1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225   -2.6662    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398   -0.2365    2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042    1.0309    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    0.6643   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015    1.7564    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2367    0.3393    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9686   -0.6850    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3138    0.2865    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7586    0.0682   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8438    4.7752    2.6238 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  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 16 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 14 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  5 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  2  0
 40 41  1  0
 40  3  1  0
 34 12  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 14 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 39 69  1  0
 39 70  1  0
 39 71  1  0
 41 72  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001 -10.010   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.898   2.516   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.438   5.184   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   39  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
HETATM   40  S   UNK     0       5.335  10.780   0.000  0.00  0.00           S+0
HETATM   41  S   UNK     0       6.668   3.850   0.000  0.00  0.00           S+0
CONECT    1   34                                                            
CONECT    2   35                                                            
CONECT    3   40                                                            
CONECT    4    5    6                                                       
CONECT    5    4    9                                                       
CONECT    6    4   17                                                       
CONECT    7    8   13                                                       
CONECT    8    7   18                                                       
CONECT    9    5   40                                                       
CONECT   10   13   14                                                       
CONECT   11   13   15                                                       
CONECT   12   16   36                                                       
CONECT   13    7   10   11                                                  
CONECT   14   10   19   34                                                  
CONECT   15   11   19   35                                                  
CONECT   16   12   20   37                                                  
CONECT   17    6   24   39                                                  
CONECT   18    8   25   36                                                  
CONECT   19   14   15   26                                                  
CONECT   20   16   21   27                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   37   39                                                  
CONECT   24   17   38                                                       
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29   22                                                            
CONECT   30   40                                                            
CONECT   31   41                                                            
CONECT   32   41                                                            
CONECT   33   41                                                            
CONECT   34    1   14                                                       
CONECT   35    2   15                                                       
CONECT   36   12   18                                                       
CONECT   37   16   23                                                       
CONECT   38   24   41                                                       
CONECT   39   17   23                                                       
CONECT   40    3    9   30                                                  
CONECT   41   31   32   33   38                                             
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

COMPND    HMDB0038405
HETATM    1  C1  UNL     1      -6.089   5.842   2.907  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.359   5.223   2.715  1.00  0.00           O  
HETATM    3  C2  UNL     1      -7.324   3.905   2.201  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.131   3.291   1.918  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.071   1.986   1.414  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.762   1.397   1.238  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.471   0.145   0.960  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.033  -0.239   0.831  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.729  -1.421   0.661  1.00  0.00           O  
HETATM   10  O3  UNL     1      -2.055   0.679   0.906  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.708   0.719   0.916  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.098   0.093  -0.187  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.020  -1.282  -0.274  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.226  -1.923  -0.565  1.00  0.00           C  
HETATM   15  S1  UNL     1       1.732  -1.421  -2.127  1.00  0.00           S  
HETATM   16  C11 UNL     1       3.190  -1.893  -2.912  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.322  -2.592  -2.268  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.168  -1.513  -1.602  1.00  0.00           C  
HETATM   19  C14 UNL     1       6.348  -2.064  -0.906  1.00  0.00           C  
HETATM   20  C15 UNL     1       7.577  -1.675  -1.276  1.00  0.00           C  
HETATM   21  S2  UNL     1       9.018  -2.301  -0.477  1.00  0.00           S  
HETATM   22  C16 UNL     1       9.975  -0.916   0.097  1.00  0.00           C  
HETATM   23  O5  UNL     1       9.802  -3.220  -1.400  1.00  0.00           O  
HETATM   24  N1  UNL     1       3.393  -1.648  -4.214  1.00  0.00           N  
HETATM   25  O6  UNL     1       4.540  -2.018  -4.817  1.00  0.00           O  
HETATM   26  S3  UNL     1       4.971  -3.403  -5.619  1.00  0.00           S  
HETATM   27  O7  UNL     1       4.088  -4.547  -5.270  1.00  0.00           O  
HETATM   28  O8  UNL     1       4.897  -3.107  -7.116  1.00  0.00           O  
HETATM   29  O9  UNL     1       6.617  -3.770  -5.341  1.00  0.00           O  
HETATM   30  C17 UNL     1       2.044  -1.784   0.663  1.00  0.00           C  
HETATM   31  O10 UNL     1       3.194  -2.529   0.745  1.00  0.00           O  
HETATM   32  C18 UNL     1       2.178  -0.365   1.079  1.00  0.00           C  
HETATM   33  O11 UNL     1       3.467   0.082   1.304  1.00  0.00           O  
HETATM   34  C19 UNL     1       1.528   0.548   0.050  1.00  0.00           C  
HETATM   35  O12 UNL     1       1.467   1.819   0.625  1.00  0.00           O  
HETATM   36  C20 UNL     1      -7.273   1.354   1.210  1.00  0.00           C  
HETATM   37  C21 UNL     1      -8.525   1.948   1.489  1.00  0.00           C  
HETATM   38  O13 UNL     1      -9.670   1.402   1.316  1.00  0.00           O  
HETATM   39  C22 UNL     1     -10.208   0.248   0.782  1.00  0.00           C  
HETATM   40  C23 UNL     1      -8.487   3.282   2.006  1.00  0.00           C  
HETATM   41  O14 UNL     1      -9.764   3.826   2.264  1.00  0.00           O  
HETATM   42  H1  UNL     1      -6.247   6.836   3.396  1.00  0.00           H  
HETATM   43  H2  UNL     1      -5.569   6.047   1.944  1.00  0.00           H  
HETATM   44  H3  UNL     1      -5.403   5.217   3.536  1.00  0.00           H  
HETATM   45  H4  UNL     1      -5.227   3.818   2.093  1.00  0.00           H  
HETATM   46  H5  UNL     1      -3.894   2.054   1.341  1.00  0.00           H  
HETATM   47  H6  UNL     1      -5.267  -0.548   0.835  1.00  0.00           H  
HETATM   48  H7  UNL     1      -0.385   1.831   0.879  1.00  0.00           H  
HETATM   49  H8  UNL     1      -0.272   0.432   1.929  1.00  0.00           H  
HETATM   50  H9  UNL     1      -0.227   0.530  -1.146  1.00  0.00           H  
HETATM   51  H10 UNL     1       0.885  -3.038  -0.548  1.00  0.00           H  
HETATM   52  H11 UNL     1       5.022  -3.070  -3.008  1.00  0.00           H  
HETATM   53  H12 UNL     1       4.032  -3.411  -1.601  1.00  0.00           H  
HETATM   54  H13 UNL     1       4.573  -0.921  -0.895  1.00  0.00           H  
HETATM   55  H14 UNL     1       5.523  -0.780  -2.380  1.00  0.00           H  
HETATM   56  H15 UNL     1       6.230  -2.787  -0.086  1.00  0.00           H  
HETATM   57  H16 UNL     1       7.636  -0.947  -2.100  1.00  0.00           H  
HETATM   58  H17 UNL     1      10.643  -1.248   0.916  1.00  0.00           H  
HETATM   59  H18 UNL     1      10.521  -0.498  -0.780  1.00  0.00           H  
HETATM   60  H19 UNL     1       9.257  -0.136   0.474  1.00  0.00           H  
HETATM   61  H20 UNL     1       6.690  -4.590  -4.788  1.00  0.00           H  
HETATM   62  H21 UNL     1       1.377  -2.282   1.487  1.00  0.00           H  
HETATM   63  H22 UNL     1       3.423  -2.666   1.700  1.00  0.00           H  
HETATM   64  H23 UNL     1       1.640  -0.236   2.074  1.00  0.00           H  
HETATM   65  H24 UNL     1       3.404   1.031   1.582  1.00  0.00           H  
HETATM   66  H25 UNL     1       2.094   0.664  -0.877  1.00  0.00           H  
HETATM   67  H26 UNL     1       1.501   1.756   1.622  1.00  0.00           H  
HETATM   68  H27 UNL     1      -7.237   0.339   0.808  1.00  0.00           H  
HETATM   69  H28 UNL     1      -9.969  -0.685   1.366  1.00  0.00           H  
HETATM   70  H29 UNL     1     -11.314   0.287   0.612  1.00  0.00           H  
HETATM   71  H30 UNL     1      -9.759   0.068  -0.241  1.00  0.00           H  
HETATM   72  H31 UNL     1      -9.844   4.775   2.624  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3
CONECT    3    4    4   40
CONECT    4    5   45
CONECT    5    6   36   36
CONECT    6    7    7   46
CONECT    7    8   47
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   48   49
CONECT   12   13   34   50
CONECT   13   14
CONECT   14   15   30   51
CONECT   15   16
CONECT   16   17   24   24
CONECT   17   18   52   53
CONECT   18   19   54   55
CONECT   19   20   20   56
CONECT   20   21   57
CONECT   21   22   23   23
CONECT   22   58   59   60
CONECT   24   25
CONECT   25   26
CONECT   26   27   27   28   28
CONECT   26   29
CONECT   29   61
CONECT   30   31   32   62
CONECT   31   63
CONECT   32   33   34   64
CONECT   33   65
CONECT   34   35   66
CONECT   35   67
CONECT   36   37   68
CONECT   37   38   40   40
CONECT   38   39
CONECT   39   69   70   71
CONECT   40   41
CONECT   41   72
END

HMDB0038405
     RDKit          3D
6-Sinapoylglucoraphenin
 72 73  0  0  0  0  0  0  0  0999 V2000
   -6.0887    5.8424    2.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3592    5.2228    2.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3241    3.9045    2.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1315    3.2906    1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0705    1.9859    1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7623    1.3971    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4714    0.1446    0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330   -0.2392    0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288   -1.4211    0.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548    0.6787    0.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077    0.7187    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977    0.0934   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199   -1.2824   -0.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263   -1.9227   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -1.4210   -2.1267 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904   -1.8931   -2.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219   -2.5916   -2.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680   -1.5134   -1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3480   -2.0635   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5767   -1.6750   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178   -2.3012   -0.4775 S   0  0  0  0  0  4  0  0  0  0  0  0
    9.9748   -0.9161    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8019   -3.2200   -1.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -1.6478   -4.2144 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400   -2.0184   -4.8170 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714   -3.4030   -5.6187 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.0880   -4.5474   -5.2701 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965   -3.1070   -7.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6166   -3.7695   -5.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439   -1.7842    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942   -2.5287    0.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -0.3650    1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4671    0.0816    1.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283    0.5476    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665    1.8189    0.6252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2725    1.3537    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5247    1.9485    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6703    1.4025    1.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2081    0.2478    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4870    3.2822    2.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7642    3.8259    2.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2469    6.8356    3.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5689    6.0473    1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4028    5.2175    3.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2274    3.8184    2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    2.0541    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2668   -0.5484    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    1.8312    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718    0.4321    1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268    0.5296   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846   -3.0383   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0221   -3.0695   -3.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324   -3.4110   -1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729   -0.9208   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5230   -0.7803   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2296   -2.7872   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6361   -0.9473   -2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6430   -1.2478    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5210   -0.4979   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2568   -0.1355    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6902   -4.5897   -4.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770   -2.2818    1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225   -2.6662    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398   -0.2365    2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042    1.0309    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    0.6643   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015    1.7564    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2367    0.3393    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9686   -0.6850    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3138    0.2865    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7586    0.0682   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8438    4.7752    2.6238 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  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 16 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 14 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  5 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  2  0
 40 41  1  0
 40  3  1  0
 34 12  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 14 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 39 69  1  0
 39 70  1  0
 39 71  1  0
 41 72  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
{[(e)-[(4E)-5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxy}sulfonate	HMDB
{[(e)-[(4E)-5-methanesulphinyl-1-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]sulphanyl}pent-4-en-1-ylidene]amino]oxy}sulphonate	HMDB
{[(e)-[(4E)-5-methanesulphinyl-1-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]sulphanyl}pent-4-en-1-ylidene]amino]oxy}sulphonic acid	HMDB

Chemical Formula

C₂₃H₃₁NO₁₄S₃

Average Molecular Weight

641.686

Monoisotopic Molecular Weight

641.090666775

IUPAC Name

{[(E)-[(4E)-5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxy}sulfonic acid

Traditional Name

[(E)-[(4E)-5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxysulfonic acid

CAS Registry Number

76653-80-0

SMILES

COC1=CC(\C=C\C(=O)OCC2OC(S\C(CC\C=C\S(C)=O)=N\OS(O)(=O)=O)C(O)C(O)C2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C23H31NO14S3/c1-34-14-10-13(11-15(35-2)19(14)26)7-8-18(25)36-12-16-20(27)21(28)22(29)23(37-16)39-17(24-38-41(31,32)33)6-4-5-9-40(3)30/h5,7-11,16,20-23,26-29H,4,6,12H2,1-3H3,(H,31,32,33)/b8-7+,9-5+,24-17+

InChI Key

ZXXHJOWBIQIEDP-FKHFMQJFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Alkylglucosinolates

Alternative Parents

Substituents

Alkylglucosinolate
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
S-glycosyl compound
Glycosyl compound
Methoxyphenol
M-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Styrene
Methoxybenzene
Phenol ether
Alkyl aryl ether
Phenol
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Oxane
Organic sulfuric acid or derivatives
Monothioacetal
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Sulfoxide
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Ether
Sulfenyl compound
Sulfinyl compound
Polyol
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Alcohol
Organosulfur compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038405)
Cytoplasm (HMDB: HMDB0038405)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038405)

Source

Exogenous

Food

Food (HMDB: HMDB0038405)

Vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Endogenous

Plant

Plant (HMDB: HMDB0038405)

Not Available

Nutrient (HMDB: HMDB0038405)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.12 g/L	ALOGPS
logP	0.96	ALOGPS
logP	-2.2	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-3.8	ChemAxon
pKa (Strongest Basic)	-0.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	227.94 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	148.22 m³·mol⁻¹	ChemAxon
Polarizability	61.75 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	221.509	30932474
DeepCCS	[M-H]-	219.113	30932474
DeepCCS	[M-2H]-	252.194	30932474
DeepCCS	[M+Na]+	228.069	30932474
AllCCS	[M+H]+	236.3	32859911
AllCCS	[M+H-H2O]+	235.4	32859911
AllCCS	[M+NH4]+	237.0	32859911
AllCCS	[M+Na]+	237.2	32859911
AllCCS	[M-H]-	224.0	32859911
AllCCS	[M+Na-2H]-	226.6	32859911
AllCCS	[M+HCOO]-	229.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Sinapoylglucoraphenin	COC1=CC(\C=C\C(=O)OCC2OC(S\C(CC\C=C\S(C)=O)=N\OS(O)(=O)=O)C(O)C(O)C2O)=CC(OC)=C1O	7614.3	Standard polar	33892256
6-Sinapoylglucoraphenin	COC1=CC(\C=C\C(=O)OCC2OC(S\C(CC\C=C\S(C)=O)=N\OS(O)(=O)=O)C(O)C(O)C2O)=CC(OC)=C1O	4161.2	Standard non polar	33892256
6-Sinapoylglucoraphenin	COC1=CC(\C=C\C(=O)OCC2OC(S\C(CC\C=C\S(C)=O)=N\OS(O)(=O)=O)C(O)C(O)C2O)=CC(OC)=C1O	5151.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Sinapoylglucoraphenin,1TMS,isomer #1	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	5030.7	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,1TMS,isomer #2	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5040.5	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,1TMS,isomer #3	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5036.7	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,1TMS,isomer #4	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5016.2	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,1TMS,isomer #5	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	5080.5	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,2TMS,isomer #1	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	4917.9	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,2TMS,isomer #10	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	4894.5	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,2TMS,isomer #2	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	4905.5	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,2TMS,isomer #3	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	4897.3	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,2TMS,isomer #4	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	4926.7	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,2TMS,isomer #5	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4920.9	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,2TMS,isomer #6	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	4891.2	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,2TMS,isomer #7	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	4927.2	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,2TMS,isomer #8	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4897.4	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,2TMS,isomer #9	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	4929.4	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,3TMS,isomer #1	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4789.1	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,3TMS,isomer #10	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4771.6	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,3TMS,isomer #2	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	4799.8	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,3TMS,isomer #3	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	4800.9	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,3TMS,isomer #4	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4775.0	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,3TMS,isomer #5	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	4788.5	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,3TMS,isomer #6	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	4772.5	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,3TMS,isomer #7	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4804.9	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,3TMS,isomer #8	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4808.7	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,3TMS,isomer #9	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	4779.8	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O	5260.2	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,1TBDMS,isomer #2	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	5274.5	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,1TBDMS,isomer #3	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	5260.4	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,1TBDMS,isomer #4	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5245.2	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,1TBDMS,isomer #5	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	5281.6	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,2TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	5335.9	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,2TBDMS,isomer #10	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5309.8	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,2TBDMS,isomer #2	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	5315.1	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,2TBDMS,isomer #3	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5291.1	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,2TBDMS,isomer #4	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O	5322.8	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,2TBDMS,isomer #5	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	5347.4	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,2TBDMS,isomer #6	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5295.6	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,2TBDMS,isomer #7	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	5323.4	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,2TBDMS,isomer #8	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5292.4	Semi standard non polar	33892256
6-Sinapoylglucoraphenin,2TBDMS,isomer #9	COC1=CC(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	5321.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sinapoylglucoraphenin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05g0-3195102000-7646f3a95c5e18995fd8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sinapoylglucoraphenin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sinapoylglucoraphenin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sinapoylglucoraphenin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sinapoylglucoraphenin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sinapoylglucoraphenin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sinapoylglucoraphenin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sinapoylglucoraphenin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sinapoylglucoraphenin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sinapoylglucoraphenin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sinapoylglucoraphenin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sinapoylglucoraphenin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sinapoylglucoraphenin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sinapoylglucoraphenin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sinapoylglucoraphenin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sinapoylglucoraphenin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sinapoylglucoraphenin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sinapoylglucoraphenin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sinapoylglucoraphenin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sinapoylglucoraphenin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sinapoylglucoraphenin GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sinapoylglucoraphenin GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sinapoylglucoraphenin GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sinapoylglucoraphenin GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sinapoylglucoraphenin GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sinapoylglucoraphenin 10V, Positive-QTOF	splash10-00xr-0390507000-fc978dccc4fa35d96837	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sinapoylglucoraphenin 20V, Positive-QTOF	splash10-056r-0787390000-4a29c688f267157126d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sinapoylglucoraphenin 40V, Positive-QTOF	splash10-0693-4490000000-8a4c9bd25a6c90faf340	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sinapoylglucoraphenin 10V, Negative-QTOF	splash10-0229-3190000000-bbae18dd9815eaf7e8d9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sinapoylglucoraphenin 20V, Negative-QTOF	splash10-03di-9380000000-47b0d26c08ec7535cfef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sinapoylglucoraphenin 40V, Negative-QTOF	splash10-0229-4291000000-2cedf986f3e124faf178	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sinapoylglucoraphenin 10V, Positive-QTOF	splash10-0006-0030009000-04dab36f3d938b34e319	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sinapoylglucoraphenin 20V, Positive-QTOF	splash10-02fx-0441879000-a22d634287f1065b9c1d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sinapoylglucoraphenin 40V, Positive-QTOF	splash10-00gr-2983032000-2c442636fe57aee11d45	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sinapoylglucoraphenin 10V, Negative-QTOF	splash10-0006-0230029000-63e67de9cfa748a5bf94	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sinapoylglucoraphenin 20V, Negative-QTOF	splash10-0229-0940112000-1fb51cc3926ebb7f0a58	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sinapoylglucoraphenin 40V, Negative-QTOF	splash10-03di-1930010000-a2d613245db784fe8246	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017758

KNApSAcK ID

C00058198

Chemspider ID

35014565

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752357

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 6-Sinapoylglucoraphenin (HMDB0038405)

MOL for HMDB0038405 (6-Sinapoylglucoraphenin)

3D MOL for HMDB0038405 (6-Sinapoylglucoraphenin)

3D SDF for HMDB0038405 (6-Sinapoylglucoraphenin)

3D-SDF for HMDB0038405 (6-Sinapoylglucoraphenin)

PDB for HMDB0038405 (6-Sinapoylglucoraphenin)

3D PDB for HMDB0038405 (6-Sinapoylglucoraphenin)

SMILES for HMDB0038405 (6-Sinapoylglucoraphenin)

INCHI for HMDB0038405 (6-Sinapoylglucoraphenin)

Structure for HMDB0038405 (6-Sinapoylglucoraphenin)

3D Structure for HMDB0038405 (6-Sinapoylglucoraphenin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra