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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:39 UTC

Update Date

2022-03-07 02:52:10 UTC

HMDB ID

HMDB0029480

Secondary Accession Numbers

HMDB29480

Metabolite Identification

Common Name

Brassicoside

Description

Brassicoside 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. Brassicoside has been detected, but not quantified in, spinaches (Spinacia oleracea) and swedes (Brassica napus). This could make brassicoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Brassicoside.

Structure

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

  Mrv0541 02241211442D          

 56 61  0  0  0  0            999 V2000
   -1.0710   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -3.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -3.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    3.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4 22  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 46  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 25 36  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 38  1  0  0  0  0
 28 29  1  0  0  0  0
 28 44  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 43  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 55  1  0  0  0  0
 49 50  1  0  0  0  0
 49 54  1  0  0  0  0
 50 51  1  0  0  0  0
 50 53  1  0  0  0  0
 51 52  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

HMDB0029480
     RDKit          3D
Brassicoside
 98103  0  0  0  0  0  0  0  0999 V2000
   -2.2768    6.1334    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183    6.2898    0.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843    5.3563   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107    4.0552    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277    3.1694   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239    1.7949    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078    1.1898    0.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627   -0.0294    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044   -0.6269    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -1.9148    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8783   -2.5706    0.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0044   -2.0229   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3043   -2.7805   -1.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3347   -2.2906   -2.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1937   -3.4757   -2.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2834   -3.1157   -3.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1341   -1.2020   -1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3953   -1.1414   -2.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3610   -1.4065    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5627   -2.1206    0.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2258   -2.1053    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741   -3.4284    0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713   -2.6531    1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315   -2.1062    1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092   -2.8210    1.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919   -0.7889    0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   -0.2174    1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9135   -0.9362    1.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883    1.0905    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636    1.6096    1.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    1.3742    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752    2.4624   -0.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8998    3.1946   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262    3.1411   -2.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0121    1.8613   -2.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516    3.1122    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1174    2.6836   -0.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4495    2.1584    1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031    2.7431    2.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843    0.9392    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781   -0.1625    1.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6227   -1.1611    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255   -2.2403    0.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6051   -3.1271   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6615   -4.0117   -0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255   -4.9373   -1.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4739   -3.8854    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383   -5.1164    1.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5921   -3.1883    2.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8905   -1.9050   -3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5905   -3.9911   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6105   -4.2166   -3.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1440   -3.3311   -2.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6846   -0.1995   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9168   -0.3759   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5090   -0.3997    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7067   -2.1008    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574   -1.5882    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9458   -3.8369    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8468   -3.6819    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -3.7860    2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602    0.5139   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2085   -2.4763   -0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809   -3.3368   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896   -4.5441   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0036   -1.1688    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1683    5.1955   -2.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    7.3451   -2.5073 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 21 22  1  0
 10 23  2  0
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 56 98  1  0
M  END

  Mrv0541 02241211442D          

 56 61  0  0  0  0            999 V2000
   -1.0710   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6444    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3576    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
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  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4 22  1  0  0  0  0
  6  7  1  0  0  0  0
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 31 35  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
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 50 51  1  0  0  0  0
 50 53  1  0  0  0  0
 51 52  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029480

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC=C1O)C1=C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O22/c1-49-14-4-10(2-3-12(14)38)29-30(23(43)19-13(39)5-11(6-15(19)51-29)50-32-27(47)24(44)20(40)16(7-35)52-32)55-34-31(26(46)22(42)18(9-37)54-34)56-33-28(48)25(45)21(41)17(8-36)53-33/h2-6,16-18,20-22,24-28,31-42,44-48H,7-9H2,1H3

> <INCHI_KEY>
GFXVHGLRIICEQY-UHFFFAOYSA-N

> <FORMULA>
C34H42O22

> <MOLECULAR_WEIGHT>
802.6841

> <EXACT_MASS>
802.216773028

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
75.83321699453512

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-4.037844979

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.097330716528278

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.223397046619471

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486922489988967

> <JCHEM_POLAR_SURFACE_AREA>
353.90000000000003

> <JCHEM_REFRACTIVITY>
178.31550000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029480
     RDKit          3D
Brassicoside
 98103  0  0  0  0  0  0  0  0999 V2000
   -2.2768    6.1334    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183    6.2898    0.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843    5.3563   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107    4.0552    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277    3.1694   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239    1.7949    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078    1.1898    0.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627   -0.0294    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044   -0.6269    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -1.9148    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8783   -2.5706    0.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0044   -2.0229   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3043   -2.7805   -1.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3347   -2.2906   -2.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1937   -3.4757   -2.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2834   -3.1157   -3.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1341   -1.2020   -1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3953   -1.1414   -2.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3610   -1.4065    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5627   -2.1206    0.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2258   -2.1053    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741   -3.4284    0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713   -2.6531    1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315   -2.1062    1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092   -2.8210    1.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919   -0.7889    0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   -0.2174    1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9135   -0.9362    1.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883    1.0905    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636    1.6096    1.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    1.3742    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752    2.4624   -0.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8998    3.1946   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262    3.1411   -2.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0121    1.8613   -2.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516    3.1122    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1174    2.6836   -0.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4495    2.1584    1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031    2.7431    2.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843    0.9392    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781   -0.1625    1.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6227   -1.1611    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255   -2.2403    0.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6051   -3.1271   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6615   -4.0117   -0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255   -4.9373   -1.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4739   -3.8854    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383   -5.1164    1.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5921   -3.1883    2.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5990   -3.6186    3.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5838   -1.6802    2.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9033   -1.2907    1.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989    3.6129   -1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515    4.8797   -1.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061    5.7601   -1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445    7.0596   -1.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131    5.0813    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    6.5901    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206    6.7154    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201    3.8044    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647   -0.0288   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8928   -0.9796   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905   -1.9050   -3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5905   -3.9911   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6105   -4.2166   -3.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1440   -3.3311   -2.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6846   -0.1995   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9168   -0.3759   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5090   -0.3997    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7067   -2.1008    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574   -1.5882    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9458   -3.8369    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8468   -3.6819    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -3.7860    2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602    0.5139   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416    4.2891   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4987    3.8599   -2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704    3.5312   -2.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    1.4110   -2.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0625    4.0845    0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7936    2.6873    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3409    1.9075    2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173    3.5290    2.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371    0.7155    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2052   -0.8538    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2085   -2.4763   -0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809   -3.3368   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896   -4.5441   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1470   -4.4762   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4759   -4.0899    0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0411   -5.7893    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5772   -3.4879    2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426   -3.7728    2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3621   -1.2859    3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0036   -1.1688    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521    2.9448   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683    5.1955   -2.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    7.3451   -2.5073 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
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 55  3  1  0
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 56 98  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.999  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.667  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.668   0.770   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -1.999   0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.999  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.334  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.334  -3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.666  -3.850   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.670  -3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.335  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.003  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.668  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.334  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.334  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.668  -6.159   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.003  -5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.335  -6.159   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.668  -3.850   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.002  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.002  -1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.334  -0.770   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.334   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.668   1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.003   0.770   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.335   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.670   0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.670  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.002   1.540   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.002   3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.668   3.850   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.668   5.390   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.334   5.390   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.334   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.668   3.080   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.003   3.850   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.335   3.080   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.670   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.670   5.390   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.002   6.159   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      11.336   3.850   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.002   3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.002   1.540   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      11.336   0.770   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.000  -3.080   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -7.335  -3.850   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -8.667  -3.080   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.667  -1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.335  -0.770   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.000  -1.540   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.666  -0.770   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -7.335   0.770   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -10.002  -0.770   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -10.002  -3.850   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -11.336  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3   20                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    3    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    1    8   10                                                  
CONECT   10    9   46                                                       
CONECT   11   12                                                            
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   13   17   19                                                  
CONECT   19   18                                                            
CONECT   20    2   21                                                       
CONECT   21   15   20   22                                                  
CONECT   22    4   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26   36                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   38                                                  
CONECT   28   27   29   44                                                  
CONECT   29   28                                                            
CONECT   30   24   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   35                                                            
CONECT   35   31   34   36                                                  
CONECT   36   25   35   37                                                  
CONECT   37   36                                                            
CONECT   38   27   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   39   42   44                                                  
CONECT   44   28   43   45                                                  
CONECT   45   44                                                            
CONECT   46   10   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   55                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51   53                                                  
CONECT   51   46   50   52                                                  
CONECT   52   51                                                            
CONECT   53   50                                                            
CONECT   54   49                                                            
CONECT   55   48   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

COMPND    HMDB0029480
HETATM    1  C1  UNL     1      -2.277   6.133   1.096  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.318   6.290   0.115  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.384   5.356  -0.299  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.311   4.055   0.220  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.628   3.169  -0.211  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.724   1.795   0.238  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.908   1.190   0.049  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.163  -0.029   0.396  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.404  -0.627   0.185  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.696  -1.915   0.546  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.878  -2.571   0.377  1.00  0.00           O  
HETATM   12  C9  UNL     1       6.004  -2.023  -0.197  1.00  0.00           C  
HETATM   13  O4  UNL     1       6.304  -2.781  -1.333  1.00  0.00           O  
HETATM   14  C10 UNL     1       7.335  -2.291  -2.090  1.00  0.00           C  
HETATM   15  C11 UNL     1       8.194  -3.476  -2.491  1.00  0.00           C  
HETATM   16  O5  UNL     1       9.283  -3.116  -3.264  1.00  0.00           O  
HETATM   17  C12 UNL     1       8.134  -1.202  -1.459  1.00  0.00           C  
HETATM   18  O6  UNL     1       9.395  -1.141  -2.073  1.00  0.00           O  
HETATM   19  C13 UNL     1       8.361  -1.407   0.014  1.00  0.00           C  
HETATM   20  O7  UNL     1       9.563  -2.121   0.207  1.00  0.00           O  
HETATM   21  C14 UNL     1       7.226  -2.105   0.707  1.00  0.00           C  
HETATM   22  O8  UNL     1       7.574  -3.428   0.915  1.00  0.00           O  
HETATM   23  C15 UNL     1       2.671  -2.653   1.159  1.00  0.00           C  
HETATM   24  C16 UNL     1       1.431  -2.106   1.387  1.00  0.00           C  
HETATM   25  O9  UNL     1       0.409  -2.821   1.991  1.00  0.00           O  
HETATM   26  C17 UNL     1       1.192  -0.789   0.999  1.00  0.00           C  
HETATM   27  C18 UNL     1      -0.050  -0.217   1.217  1.00  0.00           C  
HETATM   28  O10 UNL     1      -0.914  -0.936   1.770  1.00  0.00           O  
HETATM   29  C19 UNL     1      -0.288   1.090   0.829  1.00  0.00           C  
HETATM   30  O11 UNL     1      -1.564   1.610   1.055  1.00  0.00           O  
HETATM   31  C20 UNL     1      -2.646   1.374   0.127  1.00  0.00           C  
HETATM   32  O12 UNL     1      -2.775   2.462  -0.662  1.00  0.00           O  
HETATM   33  C21 UNL     1      -3.900   3.195  -0.704  1.00  0.00           C  
HETATM   34  C22 UNL     1      -4.626   3.141  -2.046  1.00  0.00           C  
HETATM   35  O13 UNL     1      -5.012   1.861  -2.408  1.00  0.00           O  
HETATM   36  C23 UNL     1      -4.852   3.112   0.451  1.00  0.00           C  
HETATM   37  O14 UNL     1      -6.117   2.684  -0.015  1.00  0.00           O  
HETATM   38  C24 UNL     1      -4.450   2.158   1.533  1.00  0.00           C  
HETATM   39  O15 UNL     1      -3.503   2.743   2.347  1.00  0.00           O  
HETATM   40  C25 UNL     1      -3.884   0.939   0.819  1.00  0.00           C  
HETATM   41  O16 UNL     1      -3.778  -0.162   1.613  1.00  0.00           O  
HETATM   42  C26 UNL     1      -4.623  -1.161   1.172  1.00  0.00           C  
HETATM   43  O17 UNL     1      -3.825  -2.240   0.763  1.00  0.00           O  
HETATM   44  C27 UNL     1      -4.605  -3.127  -0.005  1.00  0.00           C  
HETATM   45  C28 UNL     1      -3.662  -4.012  -0.764  1.00  0.00           C  
HETATM   46  O18 UNL     1      -4.325  -4.937  -1.562  1.00  0.00           O  
HETATM   47  C29 UNL     1      -5.474  -3.885   0.973  1.00  0.00           C  
HETATM   48  O19 UNL     1      -4.838  -5.116   1.207  1.00  0.00           O  
HETATM   49  C30 UNL     1      -5.592  -3.188   2.303  1.00  0.00           C  
HETATM   50  O20 UNL     1      -4.599  -3.619   3.161  1.00  0.00           O  
HETATM   51  C31 UNL     1      -5.584  -1.680   2.192  1.00  0.00           C  
HETATM   52  O21 UNL     1      -6.903  -1.291   1.888  1.00  0.00           O  
HETATM   53  C32 UNL     1       1.499   3.613  -1.178  1.00  0.00           C  
HETATM   54  C33 UNL     1       1.451   4.880  -1.704  1.00  0.00           C  
HETATM   55  C34 UNL     1       0.506   5.760  -1.266  1.00  0.00           C  
HETATM   56  O22 UNL     1       0.444   7.060  -1.797  1.00  0.00           O  
HETATM   57  H1  UNL     1      -2.513   5.081   1.329  1.00  0.00           H  
HETATM   58  H2  UNL     1      -1.905   6.590   2.063  1.00  0.00           H  
HETATM   59  H3  UNL     1      -3.221   6.715   0.889  1.00  0.00           H  
HETATM   60  H4  UNL     1      -1.020   3.804   0.971  1.00  0.00           H  
HETATM   61  H5  UNL     1       4.165  -0.029  -0.288  1.00  0.00           H  
HETATM   62  H6  UNL     1       5.893  -0.980  -0.531  1.00  0.00           H  
HETATM   63  H7  UNL     1       6.891  -1.905  -3.053  1.00  0.00           H  
HETATM   64  H8  UNL     1       8.590  -3.991  -1.582  1.00  0.00           H  
HETATM   65  H9  UNL     1       7.610  -4.217  -3.071  1.00  0.00           H  
HETATM   66  H10 UNL     1      10.144  -3.331  -2.830  1.00  0.00           H  
HETATM   67  H11 UNL     1       7.685  -0.199  -1.611  1.00  0.00           H  
HETATM   68  H12 UNL     1       9.917  -0.376  -1.764  1.00  0.00           H  
HETATM   69  H13 UNL     1       8.509  -0.400   0.477  1.00  0.00           H  
HETATM   70  H14 UNL     1       9.707  -2.101   1.197  1.00  0.00           H  
HETATM   71  H15 UNL     1       6.957  -1.588   1.652  1.00  0.00           H  
HETATM   72  H16 UNL     1       6.946  -3.837   1.585  1.00  0.00           H  
HETATM   73  H17 UNL     1       2.847  -3.682   1.466  1.00  0.00           H  
HETATM   74  H18 UNL     1       0.614  -3.786   2.266  1.00  0.00           H  
HETATM   75  H19 UNL     1      -2.260   0.514  -0.505  1.00  0.00           H  
HETATM   76  H20 UNL     1      -3.542   4.289  -0.676  1.00  0.00           H  
HETATM   77  H21 UNL     1      -5.499   3.860  -2.014  1.00  0.00           H  
HETATM   78  H22 UNL     1      -3.970   3.531  -2.862  1.00  0.00           H  
HETATM   79  H23 UNL     1      -4.184   1.411  -2.767  1.00  0.00           H  
HETATM   80  H24 UNL     1      -5.063   4.085   0.946  1.00  0.00           H  
HETATM   81  H25 UNL     1      -6.794   2.687   0.681  1.00  0.00           H  
HETATM   82  H26 UNL     1      -5.341   1.907   2.144  1.00  0.00           H  
HETATM   83  H27 UNL     1      -3.917   3.529   2.779  1.00  0.00           H  
HETATM   84  H28 UNL     1      -4.637   0.716   0.013  1.00  0.00           H  
HETATM   85  H29 UNL     1      -5.205  -0.854   0.274  1.00  0.00           H  
HETATM   86  H30 UNL     1      -5.209  -2.476  -0.675  1.00  0.00           H  
HETATM   87  H31 UNL     1      -3.081  -3.337  -1.447  1.00  0.00           H  
HETATM   88  H32 UNL     1      -2.990  -4.544  -0.092  1.00  0.00           H  
HETATM   89  H33 UNL     1      -5.147  -4.476  -1.907  1.00  0.00           H  
HETATM   90  H34 UNL     1      -6.476  -4.090   0.520  1.00  0.00           H  
HETATM   91  H35 UNL     1      -5.041  -5.789   0.516  1.00  0.00           H  
HETATM   92  H36 UNL     1      -6.577  -3.488   2.739  1.00  0.00           H  
HETATM   93  H37 UNL     1      -3.743  -3.773   2.683  1.00  0.00           H  
HETATM   94  H38 UNL     1      -5.362  -1.286   3.225  1.00  0.00           H  
HETATM   95  H39 UNL     1      -7.004  -1.169   0.900  1.00  0.00           H  
HETATM   96  H40 UNL     1       2.252   2.945  -1.540  1.00  0.00           H  
HETATM   97  H41 UNL     1       2.168   5.196  -2.479  1.00  0.00           H  
HETATM   98  H42 UNL     1       1.104   7.345  -2.507  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3
CONECT    3    4    4   55
CONECT    4    5   60
CONECT    5    6   53   53
CONECT    6    7   29   29
CONECT    7    8
CONECT    8    9    9   26
CONECT    9   10   61
CONECT   10   11   23   23
CONECT   11   12
CONECT   12   13   21   62
CONECT   13   14
CONECT   14   15   17   63
CONECT   15   16   64   65
CONECT   16   66
CONECT   17   18   19   67
CONECT   18   68
CONECT   19   20   21   69
CONECT   20   70
CONECT   21   22   71
CONECT   22   72
CONECT   23   24   73
CONECT   24   25   26   26
CONECT   25   74
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30
CONECT   30   31
CONECT   31   32   40   75
CONECT   32   33
CONECT   33   34   36   76
CONECT   34   35   77   78
CONECT   35   79
CONECT   36   37   38   80
CONECT   37   81
CONECT   38   39   40   82
CONECT   39   83
CONECT   40   41   84
CONECT   41   42
CONECT   42   43   51   85
CONECT   43   44
CONECT   44   45   47   86
CONECT   45   46   87   88
CONECT   46   89
CONECT   47   48   49   90
CONECT   48   91
CONECT   49   50   51   92
CONECT   50   93
CONECT   51   52   94
CONECT   52   95
CONECT   53   54   96
CONECT   54   55   55   97
CONECT   55   56
CONECT   56   98
END

HMDB0029480
     RDKit          3D
Brassicoside
 98103  0  0  0  0  0  0  0  0999 V2000
   -2.2768    6.1334    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183    6.2898    0.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843    5.3563   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107    4.0552    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277    3.1694   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239    1.7949    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078    1.1898    0.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627   -0.0294    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044   -0.6269    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -1.9148    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8783   -2.5706    0.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0044   -2.0229   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3043   -2.7805   -1.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3347   -2.2906   -2.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1937   -3.4757   -2.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2834   -3.1157   -3.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1341   -1.2020   -1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3953   -1.1414   -2.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3610   -1.4065    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5627   -2.1206    0.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2258   -2.1053    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741   -3.4284    0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713   -2.6531    1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315   -2.1062    1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092   -2.8210    1.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919   -0.7889    0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   -0.2174    1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9135   -0.9362    1.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883    1.0905    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636    1.6096    1.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    1.3742    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752    2.4624   -0.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8998    3.1946   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262    3.1411   -2.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0121    1.8613   -2.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516    3.1122    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1174    2.6836   -0.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4495    2.1584    1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031    2.7431    2.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843    0.9392    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781   -0.1625    1.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6227   -1.1611    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255   -2.2403    0.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6051   -3.1271   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6615   -4.0117   -0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255   -4.9373   -1.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4739   -3.8854    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383   -5.1164    1.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5921   -3.1883    2.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5990   -3.6186    3.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5838   -1.6802    2.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9033   -1.2907    1.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989    3.6129   -1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515    4.8797   -1.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061    5.7601   -1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445    7.0596   -1.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131    5.0813    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    6.5901    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206    6.7154    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201    3.8044    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647   -0.0288   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8928   -0.9796   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905   -1.9050   -3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5905   -3.9911   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6105   -4.2166   -3.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1440   -3.3311   -2.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6846   -0.1995   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9168   -0.3759   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5090   -0.3997    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7067   -2.1008    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574   -1.5882    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9458   -3.8369    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8468   -3.6819    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -3.7860    2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602    0.5139   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416    4.2891   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4987    3.8599   -2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704    3.5312   -2.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    1.4110   -2.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0625    4.0845    0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7936    2.6873    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3409    1.9075    2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173    3.5290    2.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371    0.7155    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2052   -0.8538    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2085   -2.4763   -0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809   -3.3368   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896   -4.5441   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1470   -4.4762   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4759   -4.0899    0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0411   -5.7893    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5772   -3.4879    2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426   -3.7728    2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3621   -1.2859    3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0036   -1.1688    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521    2.9448   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683    5.1955   -2.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    7.3451   -2.5073 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  1  0
  7  8  1  0
  8  9  2  0
  9 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
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 27 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
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 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
  5 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 55  3  1  0
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 51 42  1  0
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 21 12  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
  9 61  1  0
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 15 64  1  0
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 56 98  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Isorhamnetin 3-sophoroside-7-glucoside	HMDB

Chemical Formula

C₃₄H₄₂O₂₂

Average Molecular Weight

802.6841

Monoisotopic Molecular Weight

802.216773028

IUPAC Name

3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

CAS Registry Number

17331-29-2

SMILES

COC1=CC(=CC=C1O)C1=C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1

InChI Identifier

InChI=1S/C34H42O22/c1-49-14-4-10(2-3-12(14)38)29-30(23(43)19-13(39)5-11(6-15(19)51-29)50-32-27(47)24(44)20(40)16(7-35)52-32)55-34-31(26(46)22(42)18(9-37)54-34)56-33-28(48)25(45)21(41)17(8-36)53-33/h2-6,16-18,20-22,24-28,31-42,44-48H,7-9H2,1H3

InChI Key

GFXVHGLRIICEQY-UHFFFAOYSA-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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
3p-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Chromone
Benzopyran
1-benzopyran
Methoxyphenol
Methoxybenzene
Phenol ether
Anisole
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
Oxane
Pyran
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029480)
Cytoplasm (HMDB: HMDB0029480)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029480)

Source

Endogenous

Endogenous (HMDB: HMDB0029480)

Plant

Plant (HMDB: HMDB0029480)

Exogenous

Food

Food (HMDB: HMDB0029480)

Vegetable

Leaf vegetable

Spinach (FooDB: FOOD00178)

Root vegetable

Swede (FooDB: FOOD00028)

Exogenous (HMDB: HMDB0029480)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	209 - 212 °C	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	11.5 g/L	ALOGPS
logP	-0.97	ALOGPS
logP	-4	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	8.22	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	353.9 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	178.32 m³·mol⁻¹	ChemAxon
Polarizability	75.83 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	276.775	31661259
DarkChem	[M-H]-	259.964	31661259
DeepCCS	[M+H]+	270.83	30932474
DeepCCS	[M-H]-	268.935	30932474
DeepCCS	[M-2H]-	302.42	30932474
DeepCCS	[M+Na]+	276.591	30932474
AllCCS	[M+H]+	258.6	32859911
AllCCS	[M+H-H2O]+	258.4	32859911
AllCCS	[M+NH4]+	258.6	32859911
AllCCS	[M+Na]+	258.6	32859911
AllCCS	[M-H]-	260.2	32859911
AllCCS	[M+Na-2H]-	264.4	32859911
AllCCS	[M+HCOO]-	269.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Brassicoside	COC1=CC(=CC=C1O)C1=C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	5673.2	Standard polar	33892256
Brassicoside	COC1=CC(=CC=C1O)C1=C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	6311.4	Standard non polar	33892256
Brassicoside	COC1=CC(=CC=C1O)C1=C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	7190.1	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 - Brassicoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassicoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassicoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassicoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassicoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassicoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassicoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassicoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassicoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassicoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassicoside GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassicoside GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassicoside GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-19	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 - Brassicoside 10V, Positive-QTOF	splash10-024u-0102809310-f864fb27f7a5e45ebf2a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassicoside 20V, Positive-QTOF	splash10-02k9-0105905000-8009a1830ebf2e948b1d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassicoside 40V, Positive-QTOF	splash10-02di-0406903200-7fb09028a9de3e93f266	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassicoside 10V, Negative-QTOF	splash10-0uni-0202339440-3d6b939f12419ae0a3dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassicoside 20V, Negative-QTOF	splash10-00b9-0501918400-62cd843d151c50dcb38e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassicoside 40V, Negative-QTOF	splash10-004i-2916733200-4b883cb7b3c0d425e351	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassicoside 10V, Negative-QTOF	splash10-0udi-0000000090-687cd8c4e9bdd38fad60	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassicoside 20V, Negative-QTOF	splash10-0udr-0000005090-58292f2695092f1303aa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassicoside 40V, Negative-QTOF	splash10-000i-0000009010-5310ba28610047c9065c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassicoside 10V, Positive-QTOF	splash10-0f6x-0000009040-2d625a93af7046638f13	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassicoside 20V, Positive-QTOF	splash10-0006-0000009010-c87815e532f3eff7a0f0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassicoside 40V, Positive-QTOF	splash10-0006-0000009000-8fcc55a04373103133f8	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB000607

KNApSAcK ID

C00005579

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12302037

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 Brassicoside (HMDB0029480)

MOL for HMDB0029480 (Brassicoside)

3D MOL for HMDB0029480 (Brassicoside)

3D SDF for HMDB0029480 (Brassicoside)

3D-SDF for HMDB0029480 (Brassicoside)

PDB for HMDB0029480 (Brassicoside)

3D PDB for HMDB0029480 (Brassicoside)

SMILES for HMDB0029480 (Brassicoside)

INCHI for HMDB0029480 (Brassicoside)

Structure for HMDB0029480 (Brassicoside)

3D Structure for HMDB0029480 (Brassicoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra