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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 21:05:46 UTC

Update Date

2021-09-22 21:05:46 UTC

HMDB ID

HMDB0301786

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Hydroxyglucobrassicin

Description

5-hydroxyglucobrassicin is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. 5-hydroxyglucobrassicin is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). 5-hydroxyglucobrassicin can be found in broccoli, cauliflower, and kohlrabi, which makes 5-hydroxyglucobrassicin a potential biomarker for the consumption of these food products.

Structure

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

  Mrv0541 02241212162D          

 30 32  0  0  0  0            999 V2000
   -3.7420    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130   -1.1491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183    0.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650    1.0416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1709    0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    1.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753    1.0049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    0.1803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753    1.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    1.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193   -1.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193   -2.4011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0048   -2.8136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7097   -2.4011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7097   -1.5761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0048   -1.1636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0048   -0.3386    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241   -1.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -2.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -3.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -2.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -3.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 25  1  0  0  0  0
 11 12  2  0  0  0  0
 12 18  1  0  0  0  0
  2 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 23 26  1  6  0  0  0
 20 27  1  1  0  0  0
 21 28  1  6  0  0  0
 22 29  1  1  0  0  0
 27 30  1  0  0  0  0
M  END

HMDB0301786
     RDKit          3D
5-Hydroxyglucobrassicin
 50 52  0  0  0  0  0  0  0  0999 V2000
   -0.6851    4.4728   -0.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423    3.6037    1.0352 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.6711    4.2524    2.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075    3.5171    1.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    2.0566    0.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890    2.0771    0.4098 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470    1.4441   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829    1.5228   -0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    0.1784   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269   -0.5888   -2.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689   -1.7183   -1.5834 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986   -1.6814   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489   -2.5760    0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6533   -2.2685    2.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117   -1.0716    2.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.7582    3.8682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663   -0.1867    1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587   -0.4883    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876    0.4580   -1.5995 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339    0.4196   -1.0602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5792   -0.2048    0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092   -0.2581    0.4966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1980   -0.4106    1.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600    0.6679    2.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -1.4097   -0.3320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7639   -1.7499    0.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684   -0.9213   -1.7577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6623   -2.0416   -2.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2248   -0.2281   -2.1623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5678    0.7849   -3.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    4.0566    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    1.9565   -1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    2.1637   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5654   -0.3193   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127   -2.5022   -2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721   -3.5115    0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9957   -2.9452    2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949   -1.0049    4.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    0.7612    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912    1.4602   -0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571    0.6486    0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -1.3852    2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2980   -0.3807    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643    1.2674    2.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406   -2.3104   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550   -1.4403   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3692   -0.2621   -1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9107   -2.6863   -2.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772   -0.9329   -2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107    0.4732   -3.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18  9  1  0
 29 20  1  0
 18 12  1  0
  4 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  1
 22 41  1  6
 23 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  6
 26 46  1  0
 27 47  1  1
 28 48  1  0
 29 49  1  6
 30 50  1  0
M  END

  Mrv0541 02241212162D          

 30 32  0  0  0  0            999 V2000
   -3.7420    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130   -1.1491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183    0.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650    1.0416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1709    0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    1.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753    1.0049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    0.1803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753    1.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    1.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193   -1.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193   -2.4011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0048   -2.8136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7097   -2.4011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7097   -1.5761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0048   -1.1636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0048   -0.3386    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241   -1.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -2.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -3.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -2.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -3.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 25  1  0  0  0  0
 11 12  2  0  0  0  0
 12 18  1  0  0  0  0
  2 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 23 26  1  6  0  0  0
 20 27  1  1  0  0  0
 21 28  1  6  0  0  0
 22 29  1  1  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301786

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](S\C(=N/OS(O)(=O)=O)CC2=CNC3=CC=C(O)C=C23)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O10S2/c19-6-11-13(21)14(22)15(23)16(27-11)29-12(18-28-30(24,25)26)3-7-5-17-10-2-1-8(20)4-9(7)10/h1-2,4-5,11,13-17,19-23H,3,6H2,(H,24,25,26)/b18-12-/t11-,13-,14+,15-,16+/m1/s1

> <INCHI_KEY>
SNGNIBNFTIUEHD-PIAXYHQTSA-N

> <FORMULA>
C16H20N2O10S2

> <MOLECULAR_WEIGHT>
464.467

> <EXACT_MASS>
464.05593625

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
42.598065862654195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(Z)-[2-(5-hydroxy-1H-indol-3-yl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-2.4200027404129805

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.553214199147979

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.588465288288691

> <JCHEM_PKA_STRONGEST_BASIC>
-0.43549244268675535

> <JCHEM_POLAR_SURFACE_AREA>
202.12999999999997

> <JCHEM_REFRACTIVITY>
103.21439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(Z)-[2-(5-hydroxy-1H-indol-3-yl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301786
     RDKit          3D
5-Hydroxyglucobrassicin
 50 52  0  0  0  0  0  0  0  0999 V2000
   -0.6851    4.4728   -0.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423    3.6037    1.0352 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.6711    4.2524    2.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075    3.5171    1.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    2.0566    0.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890    2.0771    0.4098 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470    1.4441   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829    1.5228   -0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    0.1784   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269   -0.5888   -2.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689   -1.7183   -1.5834 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986   -1.6814   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489   -2.5760    0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6533   -2.2685    2.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117   -1.0716    2.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.7582    3.8682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663   -0.1867    1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587   -0.4883    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876    0.4580   -1.5995 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339    0.4196   -1.0602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5792   -0.2048    0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092   -0.2581    0.4966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1980   -0.4106    1.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600    0.6679    2.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -1.4097   -0.3320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7639   -1.7499    0.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684   -0.9213   -1.7577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6623   -2.0416   -2.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2248   -0.2281   -2.1623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5678    0.7849   -3.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    4.0566    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    1.9565   -1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    2.1637   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5654   -0.3193   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127   -2.5022   -2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721   -3.5115    0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9957   -2.9452    2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949   -1.0049    4.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    0.7612    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912    1.4602   -0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571    0.6486    0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -1.3852    2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2980   -0.3807    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643    1.2674    2.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406   -2.3104   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550   -1.4403   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3692   -0.2621   -1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9107   -2.6863   -2.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772   -0.9329   -2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107    0.4732   -3.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18  9  1  0
 29 20  1  0
 18 12  1  0
  4 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  1
 22 41  1  6
 23 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  6
 26 46  1  0
 27 47  1  1
 28 48  1  0
 29 49  1  6
 30 50  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      -6.985   0.935   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.319   0.165   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.319  -1.375   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.985  -2.145   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.651  -1.375   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.651   0.165   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -4.318  -2.145   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -2.984   0.165   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.984  -1.375   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.895   1.254   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.407   0.855   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.681   1.944   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -9.652   0.935   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.414   1.876   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0       3.874   1.876   0.000  0.00  0.00           S+0
HETATM   16  O   UNK     0       3.876   0.337   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.874   3.416   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.334   1.876   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.343  -2.942   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.343  -4.482   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.009  -5.252   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.325  -4.482   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.325  -2.942   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.009  -2.172   0.000  0.00  0.00           C+0
HETATM   25  S   UNK     0      -0.009  -0.632   0.000  0.00  0.00           S+0
HETATM   26  O   UNK     0       2.658  -2.172   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.676  -5.252   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.009  -6.792   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.659  -5.252   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.676  -6.792   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    1    8    5                                                  
CONECT    7    5    9                                                       
CONECT    8    6    9   10                                                  
CONECT    9    7    8                                                       
CONECT   10    8   11                                                       
CONECT   11   10   25   12                                                  
CONECT   12   11   18                                                       
CONECT   13    2                                                            
CONECT   14   15                                                            
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   12   15                                                       
CONECT   19   20   24                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   26                                                  
CONECT   24   19   23   25                                                  
CONECT   25   11   24                                                       
CONECT   26   23                                                            
CONECT   27   20   30                                                       
CONECT   28   21                                                            
CONECT   29   22                                                            
CONECT   30   27                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0301786
HETATM    1  O1  UNL     1      -0.685   4.473  -0.123  1.00  0.00           O  
HETATM    2  S1  UNL     1      -1.142   3.604   1.035  1.00  0.00           S  
HETATM    3  O2  UNL     1      -0.671   4.252   2.301  1.00  0.00           O  
HETATM    4  O3  UNL     1      -2.807   3.517   1.014  1.00  0.00           O  
HETATM    5  O4  UNL     1      -0.420   2.057   0.819  1.00  0.00           O  
HETATM    6  N1  UNL     1       0.889   2.077   0.410  1.00  0.00           N  
HETATM    7  C1  UNL     1       1.347   1.444  -0.607  1.00  0.00           C  
HETATM    8  C2  UNL     1       2.783   1.523  -0.980  1.00  0.00           C  
HETATM    9  C3  UNL     1       3.408   0.178  -0.967  1.00  0.00           C  
HETATM   10  C4  UNL     1       3.727  -0.589  -2.065  1.00  0.00           C  
HETATM   11  N2  UNL     1       4.269  -1.718  -1.583  1.00  0.00           N  
HETATM   12  C5  UNL     1       4.299  -1.681  -0.242  1.00  0.00           C  
HETATM   13  C6  UNL     1       4.749  -2.576   0.735  1.00  0.00           C  
HETATM   14  C7  UNL     1       4.653  -2.269   2.081  1.00  0.00           C  
HETATM   15  C8  UNL     1       4.112  -1.072   2.500  1.00  0.00           C  
HETATM   16  O5  UNL     1       4.014  -0.758   3.868  1.00  0.00           O  
HETATM   17  C9  UNL     1       3.666  -0.187   1.543  1.00  0.00           C  
HETATM   18  C10 UNL     1       3.759  -0.488   0.185  1.00  0.00           C  
HETATM   19  S2  UNL     1       0.288   0.458  -1.600  1.00  0.00           S  
HETATM   20  C11 UNL     1      -1.434   0.420  -1.060  1.00  0.00           C  
HETATM   21  O6  UNL     1      -1.579  -0.205   0.169  1.00  0.00           O  
HETATM   22  C12 UNL     1      -2.909  -0.258   0.497  1.00  0.00           C  
HETATM   23  C13 UNL     1      -3.198  -0.411   1.954  1.00  0.00           C  
HETATM   24  O7  UNL     1      -2.660   0.668   2.635  1.00  0.00           O  
HETATM   25  C14 UNL     1      -3.494  -1.410  -0.332  1.00  0.00           C  
HETATM   26  O8  UNL     1      -4.764  -1.750   0.056  1.00  0.00           O  
HETATM   27  C15 UNL     1      -3.468  -0.921  -1.758  1.00  0.00           C  
HETATM   28  O9  UNL     1      -3.662  -2.042  -2.572  1.00  0.00           O  
HETATM   29  C16 UNL     1      -2.225  -0.228  -2.162  1.00  0.00           C  
HETATM   30  O10 UNL     1      -2.568   0.785  -3.078  1.00  0.00           O  
HETATM   31  H1  UNL     1      -3.193   4.057   0.273  1.00  0.00           H  
HETATM   32  H2  UNL     1       2.940   1.957  -1.979  1.00  0.00           H  
HETATM   33  H3  UNL     1       3.330   2.164  -0.261  1.00  0.00           H  
HETATM   34  H4  UNL     1       3.565  -0.319  -3.121  1.00  0.00           H  
HETATM   35  H5  UNL     1       4.613  -2.502  -2.181  1.00  0.00           H  
HETATM   36  H6  UNL     1       5.172  -3.512   0.434  1.00  0.00           H  
HETATM   37  H7  UNL     1       4.996  -2.945   2.867  1.00  0.00           H  
HETATM   38  H8  UNL     1       3.195  -1.005   4.410  1.00  0.00           H  
HETATM   39  H9  UNL     1       3.235   0.761   1.806  1.00  0.00           H  
HETATM   40  H10 UNL     1      -1.791   1.460  -0.956  1.00  0.00           H  
HETATM   41  H11 UNL     1      -3.457   0.649   0.137  1.00  0.00           H  
HETATM   42  H12 UNL     1      -2.853  -1.385   2.363  1.00  0.00           H  
HETATM   43  H13 UNL     1      -4.298  -0.381   2.086  1.00  0.00           H  
HETATM   44  H14 UNL     1      -3.364   1.267   2.986  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.841  -2.310  -0.184  1.00  0.00           H  
HETATM   46  H16 UNL     1      -5.455  -1.440  -0.562  1.00  0.00           H  
HETATM   47  H17 UNL     1      -4.369  -0.262  -1.891  1.00  0.00           H  
HETATM   48  H18 UNL     1      -2.911  -2.686  -2.449  1.00  0.00           H  
HETATM   49  H19 UNL     1      -1.577  -0.933  -2.699  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.211   0.473  -3.751  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   31
CONECT    5    6
CONECT    6    7    7
CONECT    7    8   19
CONECT    8    9   32   33
CONECT    9   10   10   18
CONECT   10   11   34
CONECT   11   12   35
CONECT   12   13   13   18
CONECT   13   14   36
CONECT   14   15   15   37
CONECT   15   16   17
CONECT   16   38
CONECT   17   18   18   39
CONECT   19   20
CONECT   20   21   29   40
CONECT   21   22
CONECT   22   23   25   41
CONECT   23   24   42   43
CONECT   24   44
CONECT   25   26   27   45
CONECT   26   46
CONECT   27   28   29   47
CONECT   28   48
CONECT   29   30   49
CONECT   30   50
END

HMDB0301786
     RDKit          3D
5-Hydroxyglucobrassicin
 50 52  0  0  0  0  0  0  0  0999 V2000
   -0.6851    4.4728   -0.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423    3.6037    1.0352 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.6711    4.2524    2.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075    3.5171    1.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    2.0566    0.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890    2.0771    0.4098 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470    1.4441   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829    1.5228   -0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    0.1784   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269   -0.5888   -2.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689   -1.7183   -1.5834 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986   -1.6814   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489   -2.5760    0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6533   -2.2685    2.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117   -1.0716    2.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.7582    3.8682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663   -0.1867    1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587   -0.4883    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876    0.4580   -1.5995 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339    0.4196   -1.0602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5792   -0.2048    0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092   -0.2581    0.4966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1980   -0.4106    1.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600    0.6679    2.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -1.4097   -0.3320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7639   -1.7499    0.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684   -0.9213   -1.7577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6623   -2.0416   -2.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2248   -0.2281   -2.1623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5678    0.7849   -3.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    4.0566    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    1.9565   -1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    2.1637   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5654   -0.3193   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127   -2.5022   -2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721   -3.5115    0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9957   -2.9452    2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949   -1.0049    4.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    0.7612    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912    1.4602   -0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571    0.6486    0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -1.3852    2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2980   -0.3807    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643    1.2674    2.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406   -2.3104   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550   -1.4403   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3692   -0.2621   -1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9107   -2.6863   -2.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772   -0.9329   -2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107    0.4732   -3.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18  9  1  0
 29 20  1  0
 18 12  1  0
  4 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  1
 22 41  1  6
 23 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  6
 26 46  1  0
 27 47  1  1
 28 48  1  0
 29 49  1  6
 30 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
{[(Z)-[2-(5-hydroxy-1H-indol-3-yl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonate	Generator
{[(Z)-[2-(5-hydroxy-1H-indol-3-yl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}ethylidene]amino]oxy}sulphonate	Generator
{[(Z)-[2-(5-hydroxy-1H-indol-3-yl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}ethylidene]amino]oxy}sulphonic acid	Generator

Chemical Formula

C₁₆H₂₀N₂O₁₀S₂

Average Molecular Weight

464.467

Monoisotopic Molecular Weight

464.05593625

IUPAC Name

{[(Z)-[2-(5-hydroxy-1H-indol-3-yl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid

Traditional Name

[(Z)-[2-(5-hydroxy-1H-indol-3-yl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxysulfonic acid

CAS Registry Number

87592-99-2

SMILES

OC[C@H]1O[C@@H](S\C(=N/OS(O)(=O)=O)CC2=CNC3=CC=C(O)C=C23)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C16H20N2O10S2/c19-6-11-13(21)14(22)15(23)16(27-11)29-12(18-28-30(24,25)26)3-7-5-17-10-2-1-8(20)4-9(7)10/h1-2,4-5,11,13-17,19-23H,3,6H2,(H,24,25,26)/b18-12-/t11-,13-,14+,15-,16+/m1/s1

InChI Key

SNGNIBNFTIUEHD-PIAXYHQTSA-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
Glycosyl compound
S-glycosyl compound
Hydroxyindole
3-alkylindole
Indole
Indole or derivatives
1-hydroxy-2-unsubstituted benzenoid
Oxane
Benzenoid
Substituted pyrrole
Monothioacetal
Heteroaromatic compound
Organic sulfuric acid or derivatives
Pyrrole
Secondary alcohol
Oxacycle
Azacycle
Polyol
Organoheterocyclic compound
Sulfenyl compound
Organosulfur compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic nitrogen compound
Primary alcohol
Organopnictogen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301786)

Food

Vegetable

Cabbage

Broccoli (FooDB: FOOD00034)
Cauliflower (FooDB: FOOD00031)

Root vegetable

Kohlrabi (FooDB: FOOD00033)

Process

Not Available

Role

Not Available

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
logP	-1.1	ALOGPS
logP	-2.4	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-3.6	ChemAxon
pKa (Strongest Basic)	-0.44	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	202.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	103.21 m³·mol⁻¹	ChemAxon
Polarizability	42.6 Å³	ChemAxon
Number of Rings	3	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
AllCCS	[M+H]+	199.394	32859911
AllCCS	[M+H-H2O]+	197.302	32859911
AllCCS	[M+Na]+	201.853	32859911
AllCCS	[M+NH4]+	201.308	32859911
AllCCS	[M-H]-	191.914	32859911
AllCCS	[M+Na-2H]-	192.315	32859911
AllCCS	[M+HCOO]-	192.898	32859911
DeepCCS	[M-2H]-	225.549	30932474
DeepCCS	[M+Na]+	200.868	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxyglucobrassicin,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=C[NH]C3=CC=C(O[Si](C)(C)C)C=C23)=N\OS(=O)(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3797.5	Semi standard non polar	33892256
5-Hydroxyglucobrassicin,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=C[NH]C3=CC=C(O[Si](C)(C)C)C=C23)=N\OS(=O)(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4146.2	Standard non polar	33892256
5-Hydroxyglucobrassicin,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=C[NH]C3=CC=C(O[Si](C)(C)C)C=C23)=N\OS(=O)(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4786.7	Standard polar	33892256
5-Hydroxyglucobrassicin,6TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CN([Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C23)=N\OS(=O)(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3837.9	Semi standard non polar	33892256
5-Hydroxyglucobrassicin,6TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CN([Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C23)=N\OS(=O)(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3789.1	Standard non polar	33892256
5-Hydroxyglucobrassicin,6TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CN([Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C23)=N\OS(=O)(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4963.4	Standard polar	33892256
5-Hydroxyglucobrassicin,6TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CN([Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C23)=N\OS(=O)(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3824.2	Semi standard non polar	33892256
5-Hydroxyglucobrassicin,6TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CN([Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C23)=N\OS(=O)(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4161.9	Standard non polar	33892256
5-Hydroxyglucobrassicin,6TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CN([Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C23)=N\OS(=O)(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4930.7	Standard polar	33892256
5-Hydroxyglucobrassicin,6TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CN([Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C23)=N\OS(=O)(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3804.8	Semi standard non polar	33892256
5-Hydroxyglucobrassicin,6TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CN([Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C23)=N\OS(=O)(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4176.4	Standard non polar	33892256
5-Hydroxyglucobrassicin,6TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CN([Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C23)=N\OS(=O)(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4885.9	Standard polar	33892256
5-Hydroxyglucobrassicin,6TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CN([Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C23)=N\OS(=O)(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3818.0	Semi standard non polar	33892256
5-Hydroxyglucobrassicin,6TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CN([Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C23)=N\OS(=O)(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4167.2	Standard non polar	33892256
5-Hydroxyglucobrassicin,6TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CN([Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C23)=N\OS(=O)(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4892.0	Standard polar	33892256
5-Hydroxyglucobrassicin,6TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CN([Si](C)(C)C)C3=CC=C(O)C=C23)=N\OS(=O)(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3789.8	Semi standard non polar	33892256
5-Hydroxyglucobrassicin,6TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CN([Si](C)(C)C)C3=CC=C(O)C=C23)=N\OS(=O)(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4176.5	Standard non polar	33892256
5-Hydroxyglucobrassicin,6TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CN([Si](C)(C)C)C3=CC=C(O)C=C23)=N\OS(=O)(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4890.6	Standard polar	33892256
5-Hydroxyglucobrassicin,6TMS,isomer #7	C[Si](C)(C)OC1=CC=C2C(=C1)C(C/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)=CN2[Si](C)(C)C	3831.5	Semi standard non polar	33892256
5-Hydroxyglucobrassicin,6TMS,isomer #7	C[Si](C)(C)OC1=CC=C2C(=C1)C(C/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)=CN2[Si](C)(C)C	4141.9	Standard non polar	33892256
5-Hydroxyglucobrassicin,6TMS,isomer #7	C[Si](C)(C)OC1=CC=C2C(=C1)C(C/C(=N/OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)=CN2[Si](C)(C)C	4867.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyglucobrassicin 10V, Positive-QTOF	splash10-0002-0914700000-2a03cdc22760b989b719	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyglucobrassicin 20V, Positive-QTOF	splash10-1159-0948000000-02ee3e810d572b7c20e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyglucobrassicin 40V, Positive-QTOF	splash10-0002-5900000000-8b74cdd599ad9ab5f16e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyglucobrassicin 10V, Negative-QTOF	splash10-0udi-3239100000-ae394220720516afb700	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyglucobrassicin 20V, Negative-QTOF	splash10-014i-7960000000-d17a6e71d5058d880f4b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyglucobrassicin 40V, Negative-QTOF	splash10-030u-6940000000-760b336c2edc86b35617	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyglucobrassicin 10V, Positive-QTOF	splash10-014i-0000900000-9411b93aecef03be4230	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyglucobrassicin 20V, Positive-QTOF	splash10-00mk-0105900000-c649169dc3b2404ef904	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyglucobrassicin 40V, Positive-QTOF	splash10-052b-1983200000-ab6666eada7b4b20cff3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyglucobrassicin 10V, Negative-QTOF	splash10-03di-0900600000-5f5ca95d94ae70790b01	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyglucobrassicin 20V, Negative-QTOF	splash10-0ik9-1319200000-da90ae7e6e31f74f1b6a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyglucobrassicin 40V, Negative-QTOF	splash10-0ue9-0900000000-214df2fb8a789428a4c3	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB001409

KNApSAcK ID

Not Available

Chemspider ID

59696183

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for 5-Hydroxyglucobrassicin (HMDB0301786)

MOL for HMDB0301786 (5-Hydroxyglucobrassicin)

3D MOL for HMDB0301786 (5-Hydroxyglucobrassicin)

3D SDF for HMDB0301786 (5-Hydroxyglucobrassicin)

3D-SDF for HMDB0301786 (5-Hydroxyglucobrassicin)

PDB for HMDB0301786 (5-Hydroxyglucobrassicin)

3D PDB for HMDB0301786 (5-Hydroxyglucobrassicin)

SMILES for HMDB0301786 (5-Hydroxyglucobrassicin)

INCHI for HMDB0301786 (5-Hydroxyglucobrassicin)

Structure for HMDB0301786 (5-Hydroxyglucobrassicin)

3D Structure for HMDB0301786 (5-Hydroxyglucobrassicin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra