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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:41:05 UTC

Update Date

2021-09-24 03:41:05 UTC

HMDB ID

HMDB0303665

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Glucoraphenin

Description

Glucoraphenin is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Glucoraphenin is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Glucoraphenin can be found in radish, which makes glucoraphenin a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241216192D          

 26 26  0  0  0  0            999 V2000
    3.2423   -2.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -1.2310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646   -1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690   -1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258   -1.2310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -2.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878   -0.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690    0.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214    1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    1.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -1.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991    0.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511    2.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690    1.2310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900    1.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519    1.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0303665
     RDKit          3D
Glucoraphenin
 47 47  0  0  0  0  0  0  0  0999 V2000
    7.0655    2.9678   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4293    1.5145   -1.2121 S   0  0  0  0  0  4  0  0  0  0  0  0
    7.0490    0.2326   -0.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707    1.4101   -1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334    0.8689   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    0.7920    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579   -0.6787    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650   -0.6745    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750   -1.1479    1.3174 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8790   -1.6654    2.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561   -3.3533    2.3539 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.1039   -4.0716    3.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268   -3.5857    2.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -3.9578    0.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767   -0.0022   -1.0350 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416   -0.0825   -0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592    0.7063    0.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189    0.9502    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8819    2.4350   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1942    2.8398   -0.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4647    0.1210   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8206    0.1372   -0.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0334   -1.3183   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6368   -1.9973    0.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5274   -1.4500   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -2.1087    0.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3023    3.7802   -0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2194    2.6982    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0003    3.3141   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0585    1.7972   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297    0.4908    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.3168    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650    1.1709   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147   -1.2424   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -1.1210    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -3.7452    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152    0.3307   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1313    0.7532    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707    3.0395    0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3941    2.7200   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172    3.7082   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307    0.5130   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8537    0.1460    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4002   -1.8044   -1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1640   -2.8408    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014   -2.1435   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -1.7629    1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  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  2  0
 11 13  2  0
 11 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
 14 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
M  END

  Mrv0541 02241216192D          

 26 26  0  0  0  0            999 V2000
    3.2423   -2.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -1.2310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646   -1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690   -1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258   -1.2310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -2.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878   -0.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690    0.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214    1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    1.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -1.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991    0.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511    2.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690    1.2310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900    1.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519    1.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303665

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)\C=C\CC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3+,13-8+

> <INCHI_KEY>
ZFLXCZJBYSPSKU-WOXYBUCVSA-N

> <FORMULA>
C12H21NO10S3

> <MOLECULAR_WEIGHT>
435.491

> <EXACT_MASS>
435.032757967

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
40.68704698035255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-4.6082772352225705

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447642408638867

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.8093038934467414

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4794546391973692

> <JCHEM_POLAR_SURFACE_AREA>
183.17999999999998

> <JCHEM_REFRACTIVITY>
93.74989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.95e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303665
     RDKit          3D
Glucoraphenin
 47 47  0  0  0  0  0  0  0  0999 V2000
    7.0655    2.9678   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4293    1.5145   -1.2121 S   0  0  0  0  0  4  0  0  0  0  0  0
    7.0490    0.2326   -0.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707    1.4101   -1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334    0.8689   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    0.7920    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579   -0.6787    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650   -0.6745    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750   -1.1479    1.3174 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8790   -1.6654    2.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561   -3.3533    2.3539 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.1039   -4.0716    3.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268   -3.5857    2.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -3.9578    0.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767   -0.0022   -1.0350 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416   -0.0825   -0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592    0.7063    0.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189    0.9502    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8819    2.4350   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1942    2.8398   -0.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4647    0.1210   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8206    0.1372   -0.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0334   -1.3183   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6368   -1.9973    0.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5274   -1.4500   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -2.1087    0.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3023    3.7802   -0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2194    2.6982    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0003    3.3141   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0585    1.7972   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297    0.4908    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.3168    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650    1.1709   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147   -1.2424   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -1.1210    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -3.7452    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152    0.3307   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1313    0.7532    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707    3.0395    0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3941    2.7200   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172    3.7082   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307    0.5130   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8537    0.1460    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4002   -1.8044   -1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1640   -2.8408    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014   -2.1435   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -1.7629    1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  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  2  0
 11 13  2  0
 11 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
 14 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  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       6.052  -3.830   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       6.052  -2.298   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       7.278  -1.532   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.673  -1.532   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.294  -2.298   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.068  -1.532   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.689  -2.298   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.690  -1.532   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      -1.915  -2.298   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0      -3.294  -1.532   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.673  -2.298   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.673  -3.830   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -0.537  -0.001   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       0.689   0.766   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -3.294  -0.001   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.673   0.766   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.520   2.298   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.899   3.064   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -7.278  -2.298   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.899  -1.532   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.899  -0.001   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -7.278   0.766   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.842   3.830   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0       0.689   2.298   0.000  0.00  0.00           S+0
HETATM   25  O   UNK     0       2.221   2.298   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.844   2.451   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11                                                            
CONECT   13    8   14                                                       
CONECT   14   13   24                                                       
CONECT   15   10   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   11   19   21                                                  
CONECT   21   16   20   22                                                  
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   14   23   25   26                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

COMPND    HMDB0303665
HETATM    1  C1  UNL     1       7.065   2.968  -0.370  1.00  0.00           C  
HETATM    2  S1  UNL     1       6.429   1.514  -1.212  1.00  0.00           S  
HETATM    3  O1  UNL     1       7.049   0.233  -0.709  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.671   1.410  -1.083  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.133   0.869  -0.003  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.664   0.792   0.084  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.258  -0.679   0.213  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.765  -0.674   0.295  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.175  -1.148   1.317  1.00  0.00           N  
HETATM   10  O2  UNL     1       0.879  -1.665   2.353  1.00  0.00           O  
HETATM   11  S2  UNL     1       1.156  -3.353   2.354  1.00  0.00           S  
HETATM   12  O3  UNL     1       0.104  -4.072   3.142  1.00  0.00           O  
HETATM   13  O4  UNL     1       2.527  -3.586   2.923  1.00  0.00           O  
HETATM   14  O5  UNL     1       1.152  -3.958   0.785  1.00  0.00           O  
HETATM   15  S3  UNL     1      -0.177  -0.002  -1.035  1.00  0.00           S  
HETATM   16  C7  UNL     1      -1.942  -0.082  -0.839  1.00  0.00           C  
HETATM   17  O6  UNL     1      -2.359   0.706   0.227  1.00  0.00           O  
HETATM   18  C8  UNL     1      -3.719   0.950   0.181  1.00  0.00           C  
HETATM   19  C9  UNL     1      -3.882   2.435  -0.070  1.00  0.00           C  
HETATM   20  O7  UNL     1      -5.194   2.840  -0.142  1.00  0.00           O  
HETATM   21  C10 UNL     1      -4.465   0.121  -0.809  1.00  0.00           C  
HETATM   22  O8  UNL     1      -5.821   0.137  -0.447  1.00  0.00           O  
HETATM   23  C11 UNL     1      -4.033  -1.318  -0.741  1.00  0.00           C  
HETATM   24  O9  UNL     1      -4.637  -1.997   0.317  1.00  0.00           O  
HETATM   25  C12 UNL     1      -2.527  -1.450  -0.683  1.00  0.00           C  
HETATM   26  O10 UNL     1      -2.137  -2.109   0.483  1.00  0.00           O  
HETATM   27  H1  UNL     1       6.302   3.780  -0.396  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.219   2.698   0.680  1.00  0.00           H  
HETATM   29  H3  UNL     1       8.000   3.314  -0.874  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.059   1.797  -1.905  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.730   0.491   0.798  1.00  0.00           H  
HETATM   32  H6  UNL     1       2.269   1.317   0.981  1.00  0.00           H  
HETATM   33  H7  UNL     1       2.165   1.171  -0.831  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.615  -1.242  -0.685  1.00  0.00           H  
HETATM   35  H9  UNL     1       2.631  -1.121   1.154  1.00  0.00           H  
HETATM   36  H10 UNL     1       2.045  -3.745   0.404  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.415   0.331  -1.787  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.131   0.753   1.193  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.371   3.039   0.706  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.394   2.720  -1.048  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.217   3.708  -0.645  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.431   0.513  -1.855  1.00  0.00           H  
HETATM   43  H17 UNL     1      -5.854   0.146   0.538  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.400  -1.804  -1.689  1.00  0.00           H  
HETATM   45  H19 UNL     1      -4.164  -2.841   0.491  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.201  -2.143  -1.514  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.591  -1.763   1.287  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3    4
CONECT    4    5    5   30
CONECT    5    6   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9    9   15
CONECT    9   10
CONECT   10   11
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   36
CONECT   15   16
CONECT   16   17   25   37
CONECT   17   18
CONECT   18   19   21   38
CONECT   19   20   39   40
CONECT   20   41
CONECT   21   22   23   42
CONECT   22   43
CONECT   23   24   25   44
CONECT   24   45
CONECT   25   26   46
CONECT   26   47
END

HMDB0303665
     RDKit          3D
Glucoraphenin
 47 47  0  0  0  0  0  0  0  0999 V2000
    7.0655    2.9678   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4293    1.5145   -1.2121 S   0  0  0  0  0  4  0  0  0  0  0  0
    7.0490    0.2326   -0.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707    1.4101   -1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334    0.8689   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    0.7920    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579   -0.6787    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650   -0.6745    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750   -1.1479    1.3174 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8790   -1.6654    2.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561   -3.3533    2.3539 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.1039   -4.0716    3.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268   -3.5857    2.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -3.9578    0.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767   -0.0022   -1.0350 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416   -0.0825   -0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592    0.7063    0.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189    0.9502    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8819    2.4350   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1942    2.8398   -0.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4647    0.1210   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8206    0.1372   -0.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0334   -1.3183   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6368   -1.9973    0.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5274   -1.4500   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -2.1087    0.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3023    3.7802   -0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2194    2.6982    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0003    3.3141   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0585    1.7972   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297    0.4908    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.3168    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650    1.1709   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147   -1.2424   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -1.1210    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -3.7452    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152    0.3307   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1313    0.7532    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707    3.0395    0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3941    2.7200   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172    3.7082   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307    0.5130   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8537    0.1460    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4002   -1.8044   -1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1640   -2.8408    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014   -2.1435   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -1.7629    1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  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  2  0
 11 13  2  0
 11 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
 14 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₁₂H₂₁NO₁₀S₃

Average Molecular Weight

435.491

Monoisotopic Molecular Weight

435.032757967

IUPAC Name

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

Traditional Name

[(E)-[(4E)-5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CS(=O)\C=C\CC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O

InChI Identifier

InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3+,13-8+

InChI Key

ZFLXCZJBYSPSKU-WOXYBUCVSA-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
Oxane
Monothioacetal
Organic sulfuric acid or derivatives
Secondary alcohol
Sulfoxide
Sulfinyl compound
Oxacycle
Polyol
Sulfenyl compound
Organoheterocyclic compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303665)

Food

Vegetable

Cabbage

Broccoli (FooDB: FOOD00034)

Root vegetable

Radish (FooDB: FOOD00153)

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	-1.3	ALOGPS
logP	-4.6	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	-3.8	ChemAxon
pKa (Strongest Basic)	-0.48	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	183.18 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	93.75 m³·mol⁻¹	ChemAxon
Polarizability	40.69 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	192.031	32859911
AllCCS	[M+H-H2O]+	189.969	32859911
AllCCS	[M+Na]+	194.456	32859911
AllCCS	[M+NH4]+	193.918	32859911
AllCCS	[M-H]-	183.762	32859911
AllCCS	[M+Na-2H]-	184.338	32859911
AllCCS	[M+HCOO]-	185.105	32859911
DeepCCS	[M+H]+	189.114	30932474
DeepCCS	[M-H]-	186.756	30932474
DeepCCS	[M-2H]-	219.888	30932474
DeepCCS	[M+Na]+	195.357	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glucoraphenin,5TMS,isomer #1	CS(=O)/C=C/CC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3237.4	Semi standard non polar	33892256
Glucoraphenin,5TMS,isomer #1	CS(=O)/C=C/CC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4282.2	Standard non polar	33892256
Glucoraphenin,5TMS,isomer #1	CS(=O)/C=C/CC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4110.6	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 - Glucoraphenin 10V, Positive-QTOF	splash10-014s-0851900000-42a56a839710a825628c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoraphenin 20V, Positive-QTOF	splash10-076r-0937000000-9b453d9a3ec75799aebe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoraphenin 40V, Positive-QTOF	splash10-0aor-9320000000-a796efa1996d019c94df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoraphenin 10V, Negative-QTOF	splash10-0229-9281100000-f14481917a5a554505d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoraphenin 20V, Negative-QTOF	splash10-03di-9320000000-f8e805c81c328232125b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoraphenin 40V, Negative-QTOF	splash10-03di-9620000000-472876484f93e046decb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoraphenin 10V, Positive-QTOF	splash10-000i-0000900000-1db991ff3eeca08a93a7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoraphenin 20V, Positive-QTOF	splash10-00kr-0127900000-bba457eb7c54107c8e65	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoraphenin 40V, Positive-QTOF	splash10-00sj-4449000000-459eca1378693db203a8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoraphenin 10V, Negative-QTOF	splash10-001i-0100900000-a0f2f48a0b4c770e859e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoraphenin 20V, Negative-QTOF	splash10-0239-4982600000-67d079400b0af6b7aa92	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoraphenin 40V, Negative-QTOF	splash10-0nmi-5980100000-cbe6d06f91900499d5da	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

FDB017757

KNApSAcK ID

Not Available

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

15559530

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 Glucoraphenin (HMDB0303665)

MOL for HMDB0303665 (Glucoraphenin)

3D MOL for HMDB0303665 (Glucoraphenin)

3D SDF for HMDB0303665 (Glucoraphenin)

3D-SDF for HMDB0303665 (Glucoraphenin)

PDB for HMDB0303665 (Glucoraphenin)

3D PDB for HMDB0303665 (Glucoraphenin)

SMILES for HMDB0303665 (Glucoraphenin)

INCHI for HMDB0303665 (Glucoraphenin)

Structure for HMDB0303665 (Glucoraphenin)

3D Structure for HMDB0303665 (Glucoraphenin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra