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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:07 UTC

Update Date

2022-03-07 02:53:12 UTC

HMDB ID

HMDB0032000

Secondary Accession Numbers

HMDB32000

Metabolite Identification

Common Name

Raphanatin

Description

Raphanatin belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). Based on a literature review very few articles have been published on Raphanatin.

Structure

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

  Mrv0541 02241218482D          

 27 29  0  0  0  0            999 V2000
   -3.4179   -4.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -5.1268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -5.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179   -6.3643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188   -4.8718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -5.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -5.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188   -6.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339   -5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179   -3.8893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -3.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468   -3.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5613   -3.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2757   -3.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5613   -2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2757   -4.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043   -4.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898   -4.0468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4898   -3.2218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2043   -2.8093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9188   -3.2218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9188   -4.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332   -2.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043   -1.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246   -2.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246   -4.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -4.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  1  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  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
 17 22  1  0  0  0  0
 21 23  1  6  0  0  0
 20 24  1  1  0  0  0
 19 25  1  6  0  0  0
 18 26  1  1  0  0  0
 26 27  1  0  0  0  0
  5 22  1  0  0  0  0
M  END

HMDB0032000
     RDKit          3D
Raphanatin
 50 52  0  0  0  0  0  0  0  0999 V2000
    4.6173   -1.4180    1.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795    0.0165    1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767    0.5404    1.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750   -0.2529    1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133   -0.1893    0.7183 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -0.5539   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573   -0.9449   -0.7215 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105   -1.2932   -1.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271   -1.2828   -2.9992 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -0.9135   -2.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485   -0.8113   -3.8110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501   -0.3940   -3.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672   -0.2188   -1.8518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    0.2272   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975    0.8865   -1.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9203    0.6569   -1.0435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7768    1.8869   -1.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8565    2.0404   -2.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220    0.5270    0.4388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3532    0.1959    0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1066   -0.5118    0.9892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4073    0.0294    2.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658   -0.9323   -0.1179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9252   -1.8006   -0.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -0.5337   -1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5831    0.8912    1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    2.1864    1.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -2.0302    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845   -1.8321    2.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6773   -1.5714    2.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922    1.6054    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817   -0.0937    2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -1.3484    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083    0.1201    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652   -1.5921   -1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403   -0.1958   -3.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633    1.0148   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4910   -0.1890   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7650    1.8312   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451    2.7682   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887    2.9222   -3.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376    1.4910    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3811   -0.3652    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020   -1.4068    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385    0.6795    2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -1.5710    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246   -2.4438   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1366    0.4636    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2256    0.8648    2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899    2.8451    1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 13 25  1  0
  2 26  1  0
 26 27  1  0
 25  6  1  0
 25 10  2  0
 23 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
 12 36  1  0
 14 37  1  0
 16 38  1  6
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  1
 20 43  1  0
 21 44  1  1
 22 45  1  0
 23 46  1  1
 24 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
M  END

  Mrv0541 02241218482D          

 27 29  0  0  0  0            999 V2000
   -3.4179   -4.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -5.1268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -5.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179   -6.3643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188   -4.8718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -5.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -5.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188   -6.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339   -5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179   -3.8893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -3.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468   -3.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5613   -3.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2757   -3.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5613   -2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2757   -4.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043   -4.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898   -4.0468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4898   -3.2218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2043   -2.8093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9188   -3.2218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9188   -4.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332   -2.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043   -1.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246   -2.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246   -4.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -4.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  1  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  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
 17 22  1  0  0  0  0
 21 23  1  6  0  0  0
 20 24  1  1  0  0  0
 19 25  1  6  0  0  0
 18 26  1  1  0  0  0
 26 27  1  0  0  0  0
  5 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032000

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CO)=C/CNC1=NC=NC2=C1N(C=N2)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16?/m1/s1

> <INCHI_KEY>
HTDHRCLVWUEXIS-OOHPNJKUSA-N

> <FORMULA>
C16H23N5O6

> <MOLECULAR_WEIGHT>
381.3837

> <EXACT_MASS>
381.164833493

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
37.56725004723302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6R)-2-(6-{[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]amino}-7H-purin-7-yl)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-2.3815772999999996

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.26785356082619

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.358459105761963

> <JCHEM_PKA_STRONGEST_BASIC>
5.104098242311718

> <JCHEM_POLAR_SURFACE_AREA>
166.01

> <JCHEM_REFRACTIVITY>
97.16459999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5S,6R)-2-(6-{[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]amino}purin-7-yl)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032000
     RDKit          3D
Raphanatin
 50 52  0  0  0  0  0  0  0  0999 V2000
    4.6173   -1.4180    1.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795    0.0165    1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767    0.5404    1.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750   -0.2529    1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133   -0.1893    0.7183 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -0.5539   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573   -0.9449   -0.7215 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105   -1.2932   -1.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271   -1.2828   -2.9992 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -0.9135   -2.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485   -0.8113   -3.8110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501   -0.3940   -3.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672   -0.2188   -1.8518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    0.2272   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975    0.8865   -1.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9203    0.6569   -1.0435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7768    1.8869   -1.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8565    2.0404   -2.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220    0.5270    0.4388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3532    0.1959    0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1066   -0.5118    0.9892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4073    0.0294    2.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658   -0.9323   -0.1179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9252   -1.8006   -0.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -0.5337   -1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5831    0.8912    1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    2.1864    1.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -2.0302    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845   -1.8321    2.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6773   -1.5714    2.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922    1.6054    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817   -0.0937    2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -1.3484    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083    0.1201    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652   -1.5921   -1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403   -0.1958   -3.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633    1.0148   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4910   -0.1890   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7650    1.8312   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451    2.7682   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887    2.9222   -3.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376    1.4910    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3811   -0.3652    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020   -1.4068    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385    0.6795    2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -1.5710    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246   -2.4438   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1366    0.4636    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2256    0.8648    2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899    2.8451    1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 13 25  1  0
  2 26  1  0
 26 27  1  0
 25  6  1  0
 25 10  2  0
 23 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
 12 36  1  0
 14 37  1  0
 16 38  1  6
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  1
 20 43  1  0
 21 44  1  1
 22 45  1  0
 23 46  1  1
 24 47  1  0
 26 48  1  0
 26 49  1  0
 27 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      -6.380  -8.800   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -7.714  -9.570   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -7.714 -11.110   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -6.380 -11.880   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      -3.582  -9.094   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -5.046  -9.570   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.046 -11.110   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -3.582 -11.586   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.677 -10.340   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -6.380  -7.260   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -7.714  -6.490   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.047  -7.260   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.381  -6.490   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.715  -7.260   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.381  -4.950   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -11.715  -8.800   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.248  -8.324   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.914  -7.554   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.914  -6.014   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.248  -5.244   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.582  -6.014   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.582  -7.554   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.915  -5.244   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.248  -3.704   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.419  -5.244   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.419  -8.324   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.753  -7.554   0.000  0.00  0.00           O+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    7                                                       
CONECT    5    6    9   22                                                  
CONECT    6    1    5    7                                                  
CONECT    7    4    8    6                                                  
CONECT    8    7    9                                                       
CONECT    9    8    5                                                       
CONECT   10    1   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   16                                                       
CONECT   15   13                                                            
CONECT   16   14                                                            
CONECT   17   18   22                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   17    5                                                  
CONECT   23   21                                                            
CONECT   24   20                                                            
CONECT   25   19                                                            
CONECT   26   18   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0032000
HETATM    1  C1  UNL     1       4.617  -1.418   1.939  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.380   0.017   1.682  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.177   0.540   1.637  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.975  -0.253   1.835  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.013  -0.189   0.718  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.451  -0.554  -0.550  1.00  0.00           C  
HETATM    7  N2  UNL     1       2.757  -0.945  -0.722  1.00  0.00           N  
HETATM    8  C6  UNL     1       3.211  -1.293  -1.911  1.00  0.00           C  
HETATM    9  N3  UNL     1       2.427  -1.283  -2.999  1.00  0.00           N  
HETATM   10  C7  UNL     1       1.144  -0.913  -2.908  1.00  0.00           C  
HETATM   11  N4  UNL     1       0.148  -0.811  -3.811  1.00  0.00           N  
HETATM   12  C8  UNL     1      -0.950  -0.394  -3.191  1.00  0.00           C  
HETATM   13  N5  UNL     1      -0.667  -0.219  -1.852  1.00  0.00           N  
HETATM   14  C9  UNL     1      -1.637   0.227  -0.885  1.00  0.00           C  
HETATM   15  O1  UNL     1      -2.697   0.886  -1.570  1.00  0.00           O  
HETATM   16  C10 UNL     1      -3.920   0.657  -1.043  1.00  0.00           C  
HETATM   17  C11 UNL     1      -4.777   1.887  -1.404  1.00  0.00           C  
HETATM   18  O2  UNL     1      -4.856   2.040  -2.771  1.00  0.00           O  
HETATM   19  C12 UNL     1      -4.022   0.527   0.439  1.00  0.00           C  
HETATM   20  O3  UNL     1      -5.353   0.196   0.797  1.00  0.00           O  
HETATM   21  C13 UNL     1      -3.107  -0.512   0.989  1.00  0.00           C  
HETATM   22  O4  UNL     1      -2.407   0.029   2.074  1.00  0.00           O  
HETATM   23  C14 UNL     1      -2.166  -0.932  -0.118  1.00  0.00           C  
HETATM   24  O5  UNL     1      -2.925  -1.801  -0.940  1.00  0.00           O  
HETATM   25  C15 UNL     1       0.618  -0.534  -1.658  1.00  0.00           C  
HETATM   26  C16 UNL     1       5.583   0.891   1.465  1.00  0.00           C  
HETATM   27  O6  UNL     1       5.174   2.186   1.242  1.00  0.00           O  
HETATM   28  H1  UNL     1       4.577  -2.030   1.024  1.00  0.00           H  
HETATM   29  H2  UNL     1       3.984  -1.832   2.758  1.00  0.00           H  
HETATM   30  H3  UNL     1       5.677  -1.571   2.316  1.00  0.00           H  
HETATM   31  H4  UNL     1       3.092   1.605   1.445  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.482  -0.094   2.819  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.257  -1.348   1.856  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.108   0.120   0.988  1.00  0.00           H  
HETATM   35  H8  UNL     1       4.265  -1.592  -1.960  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.940  -0.196  -3.574  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.263   1.015  -0.242  1.00  0.00           H  
HETATM   38  H11 UNL     1      -4.491  -0.189  -1.506  1.00  0.00           H  
HETATM   39  H12 UNL     1      -5.765   1.831  -0.923  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.245   2.768  -0.943  1.00  0.00           H  
HETATM   41  H14 UNL     1      -4.489   2.922  -3.020  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.838   1.491   0.974  1.00  0.00           H  
HETATM   43  H16 UNL     1      -5.381  -0.365   1.606  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.702  -1.407   1.310  1.00  0.00           H  
HETATM   45  H18 UNL     1      -3.039   0.679   2.512  1.00  0.00           H  
HETATM   46  H19 UNL     1      -1.408  -1.571   0.340  1.00  0.00           H  
HETATM   47  H20 UNL     1      -2.325  -2.444  -1.389  1.00  0.00           H  
HETATM   48  H21 UNL     1       6.137   0.464   0.617  1.00  0.00           H  
HETATM   49  H22 UNL     1       6.226   0.865   2.367  1.00  0.00           H  
HETATM   50  H23 UNL     1       5.890   2.845   1.457  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3   26
CONECT    3    4   31
CONECT    4    5   32   33
CONECT    5    6   34
CONECT    6    7    7   25
CONECT    7    8
CONECT    8    9    9   35
CONECT    9   10
CONECT   10   11   25   25
CONECT   11   12   12
CONECT   12   13   36
CONECT   13   14   25
CONECT   14   15   23   37
CONECT   15   16
CONECT   16   17   19   38
CONECT   17   18   39   40
CONECT   18   41
CONECT   19   20   21   42
CONECT   20   43
CONECT   21   22   23   44
CONECT   22   45
CONECT   23   24   46
CONECT   24   47
CONECT   26   27   48   49
CONECT   27   50
END

HMDB0032000
     RDKit          3D
Raphanatin
 50 52  0  0  0  0  0  0  0  0999 V2000
    4.6173   -1.4180    1.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795    0.0165    1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767    0.5404    1.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750   -0.2529    1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133   -0.1893    0.7183 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -0.5539   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573   -0.9449   -0.7215 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105   -1.2932   -1.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271   -1.2828   -2.9992 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -0.9135   -2.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485   -0.8113   -3.8110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501   -0.3940   -3.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672   -0.2188   -1.8518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    0.2272   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975    0.8865   -1.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9203    0.6569   -1.0435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7768    1.8869   -1.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8565    2.0404   -2.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220    0.5270    0.4388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3532    0.1959    0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1066   -0.5118    0.9892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4073    0.0294    2.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658   -0.9323   -0.1179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9252   -1.8006   -0.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -0.5337   -1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5831    0.8912    1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    2.1864    1.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -2.0302    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845   -1.8321    2.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6773   -1.5714    2.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922    1.6054    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817   -0.0937    2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -1.3484    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083    0.1201    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652   -1.5921   -1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403   -0.1958   -3.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633    1.0148   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4910   -0.1890   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7650    1.8312   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451    2.7682   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887    2.9222   -3.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376    1.4910    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3811   -0.3652    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020   -1.4068    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385    0.6795    2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -1.5710    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246   -2.4438   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1366    0.4636    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2256    0.8648    2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899    2.8451    1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 13 25  1  0
  2 26  1  0
 26 27  1  0
 25  6  1  0
 25 10  2  0
 23 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
 12 36  1  0
 14 37  1  0
 16 38  1  6
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  1
 20 43  1  0
 21 44  1  1
 22 45  1  0
 23 46  1  1
 24 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
e-Zeatin-7-N-glucoside	HMDB
trans-Zeatin 7-glucoside	HMDB
trans-Zeatin-7-N-glucoside	HMDB
7-beta-D-Glucopyranosylzeatin	HMDB
Raphanatin	MeSH

Chemical Formula

C₁₆H₂₃N₅O₆

Average Molecular Weight

381.3837

Monoisotopic Molecular Weight

381.164833493

IUPAC Name

(3R,4S,5S,6R)-2-(6-{[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]amino}-7H-purin-7-yl)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(3R,4S,5S,6R)-2-(6-{[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]amino}purin-7-yl)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

38165-56-9

SMILES

C\C(CO)=C/CNC1=NC=NC2=C1N(C=N2)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16?/m1/s1

InChI Key

HTDHRCLVWUEXIS-OOHPNJKUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glycosylamines

Alternative Parents

Substituents

Hexose monosaccharide
N-glycosyl compound
6-alkylaminopurine
6-aminopurine
Imidazopyrimidine
Purine
Aminopyrimidine
Secondary aliphatic/aromatic amine
Monosaccharide
N-substituted imidazole
Oxane
Pyrimidine
Imidolactam
Azole
Heteroaromatic compound
Imidazole
Secondary alcohol
Azacycle
Secondary amine
Polyol
Organoheterocyclic compound
Oxacycle
Primary alcohol
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organopnictogen compound
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032000)
Cytoplasm (HMDB: HMDB0032000)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032000)

Source

Endogenous

Endogenous (HMDB: HMDB0032000)

Plant

Plant (HMDB: HMDB0032000)

Exogenous

Food

Food (HMDB: HMDB0032000)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Exogenous (HMDB: HMDB0032000)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	266 - 271 °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	6.78 g/L	ALOGPS
logP	-0.73	ALOGPS
logP	-2.4	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	12.36	ChemAxon
pKa (Strongest Basic)	5.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.01 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	97.16 m³·mol⁻¹	ChemAxon
Polarizability	37.57 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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]+	189.749	31661259
DarkChem	[M-H]-	186.175	31661259
DeepCCS	[M+H]+	191.109	30932474
DeepCCS	[M-H]-	188.713	30932474
DeepCCS	[M-2H]-	221.596	30932474
DeepCCS	[M+Na]+	197.543	30932474
AllCCS	[M+H]+	189.5	32859911
AllCCS	[M+H-H2O]+	186.9	32859911
AllCCS	[M+NH4]+	191.9	32859911
AllCCS	[M+Na]+	192.5	32859911
AllCCS	[M-H]-	186.6	32859911
AllCCS	[M+Na-2H]-	186.7	32859911
AllCCS	[M+HCOO]-	186.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Raphanatin	C\C(CO)=C/CNC1=NC=NC2=C1N(C=N2)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4091.2	Standard polar	33892256
Raphanatin	C\C(CO)=C/CNC1=NC=NC2=C1N(C=N2)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3044.6	Standard non polar	33892256
Raphanatin	C\C(CO)=C/CNC1=NC=NC2=C1N(C=N2)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3671.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Raphanatin,1TMS,isomer #1	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=N2)CO[Si](C)(C)C	3530.7	Semi standard non polar	33892256
Raphanatin,1TMS,isomer #2	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C=N2)CO	3516.8	Semi standard non polar	33892256
Raphanatin,1TMS,isomer #3	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C=N2)CO	3496.1	Semi standard non polar	33892256
Raphanatin,1TMS,isomer #4	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C=N2)CO	3498.4	Semi standard non polar	33892256
Raphanatin,1TMS,isomer #5	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C=N2)CO	3484.9	Semi standard non polar	33892256
Raphanatin,1TMS,isomer #6	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=N2)[Si](C)(C)C)CO	3489.0	Semi standard non polar	33892256
Raphanatin,2TMS,isomer #1	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C=N2)CO[Si](C)(C)C	3444.7	Semi standard non polar	33892256
Raphanatin,2TMS,isomer #10	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C=N2)CO	3377.6	Semi standard non polar	33892256
Raphanatin,2TMS,isomer #11	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C=N2)CO	3371.6	Semi standard non polar	33892256
Raphanatin,2TMS,isomer #12	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C=N2)[Si](C)(C)C)CO	3378.7	Semi standard non polar	33892256
Raphanatin,2TMS,isomer #13	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C=N2)CO	3366.0	Semi standard non polar	33892256
Raphanatin,2TMS,isomer #14	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C=N2)[Si](C)(C)C)CO	3364.3	Semi standard non polar	33892256
Raphanatin,2TMS,isomer #15	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C=N2)[Si](C)(C)C)CO	3363.7	Semi standard non polar	33892256
Raphanatin,2TMS,isomer #2	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C=N2)CO[Si](C)(C)C	3427.4	Semi standard non polar	33892256
Raphanatin,2TMS,isomer #3	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C=N2)CO[Si](C)(C)C	3416.7	Semi standard non polar	33892256
Raphanatin,2TMS,isomer #4	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C=N2)CO[Si](C)(C)C	3404.7	Semi standard non polar	33892256
Raphanatin,2TMS,isomer #5	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=N2)[Si](C)(C)C)CO[Si](C)(C)C	3407.6	Semi standard non polar	33892256
Raphanatin,2TMS,isomer #6	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C=N2)CO	3415.5	Semi standard non polar	33892256
Raphanatin,2TMS,isomer #7	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C=N2)CO	3384.6	Semi standard non polar	33892256
Raphanatin,2TMS,isomer #8	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C=N2)CO	3391.5	Semi standard non polar	33892256
Raphanatin,2TMS,isomer #9	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C=N2)[Si](C)(C)C)CO	3377.3	Semi standard non polar	33892256
Raphanatin,3TMS,isomer #1	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C=N2)CO[Si](C)(C)C	3385.0	Semi standard non polar	33892256
Raphanatin,3TMS,isomer #10	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C=N2)[Si](C)(C)C)CO[Si](C)(C)C	3318.8	Semi standard non polar	33892256
Raphanatin,3TMS,isomer #11	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C=N2)CO	3339.0	Semi standard non polar	33892256
Raphanatin,3TMS,isomer #12	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C=N2)CO	3342.5	Semi standard non polar	33892256
Raphanatin,3TMS,isomer #13	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C=N2)[Si](C)(C)C)CO	3319.0	Semi standard non polar	33892256
Raphanatin,3TMS,isomer #14	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C=N2)CO	3319.8	Semi standard non polar	33892256
Raphanatin,3TMS,isomer #15	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C=N2)[Si](C)(C)C)CO	3288.1	Semi standard non polar	33892256
Raphanatin,3TMS,isomer #16	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C=N2)[Si](C)(C)C)CO	3289.0	Semi standard non polar	33892256
Raphanatin,3TMS,isomer #17	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C=N2)CO	3339.9	Semi standard non polar	33892256
Raphanatin,3TMS,isomer #18	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C=N2)[Si](C)(C)C)CO	3297.8	Semi standard non polar	33892256
Raphanatin,3TMS,isomer #19	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C=N2)[Si](C)(C)C)CO	3301.1	Semi standard non polar	33892256
Raphanatin,3TMS,isomer #2	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C=N2)CO[Si](C)(C)C	3359.4	Semi standard non polar	33892256
Raphanatin,3TMS,isomer #20	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C=N2)[Si](C)(C)C)CO	3290.3	Semi standard non polar	33892256
Raphanatin,3TMS,isomer #3	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C=N2)CO[Si](C)(C)C	3366.6	Semi standard non polar	33892256
Raphanatin,3TMS,isomer #4	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C=N2)[Si](C)(C)C)CO[Si](C)(C)C	3332.5	Semi standard non polar	33892256
Raphanatin,3TMS,isomer #5	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C=N2)CO[Si](C)(C)C	3351.8	Semi standard non polar	33892256
Raphanatin,3TMS,isomer #6	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C=N2)CO[Si](C)(C)C	3353.9	Semi standard non polar	33892256
Raphanatin,3TMS,isomer #7	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C=N2)[Si](C)(C)C)CO[Si](C)(C)C	3339.2	Semi standard non polar	33892256
Raphanatin,3TMS,isomer #8	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C=N2)CO[Si](C)(C)C	3349.1	Semi standard non polar	33892256
Raphanatin,3TMS,isomer #9	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C=N2)[Si](C)(C)C)CO[Si](C)(C)C	3319.2	Semi standard non polar	33892256
Raphanatin,4TMS,isomer #1	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C=N2)CO[Si](C)(C)C	3343.0	Semi standard non polar	33892256
Raphanatin,4TMS,isomer #10	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C=N2)[Si](C)(C)C)CO[Si](C)(C)C	3291.0	Semi standard non polar	33892256
Raphanatin,4TMS,isomer #11	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO[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)C=N2)CO	3338.9	Semi standard non polar	33892256
Raphanatin,4TMS,isomer #12	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C=N2)[Si](C)(C)C)CO	3283.9	Semi standard non polar	33892256
Raphanatin,4TMS,isomer #13	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C=N2)[Si](C)(C)C)CO	3292.7	Semi standard non polar	33892256
Raphanatin,4TMS,isomer #14	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C=N2)[Si](C)(C)C)CO	3269.8	Semi standard non polar	33892256
Raphanatin,4TMS,isomer #15	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C=N2)[Si](C)(C)C)CO	3293.8	Semi standard non polar	33892256
Raphanatin,4TMS,isomer #2	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C=N2)CO[Si](C)(C)C	3355.9	Semi standard non polar	33892256
Raphanatin,4TMS,isomer #3	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C=N2)[Si](C)(C)C)CO[Si](C)(C)C	3308.5	Semi standard non polar	33892256
Raphanatin,4TMS,isomer #4	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C=N2)CO[Si](C)(C)C	3331.6	Semi standard non polar	33892256
Raphanatin,4TMS,isomer #5	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C=N2)[Si](C)(C)C)CO[Si](C)(C)C	3285.9	Semi standard non polar	33892256
Raphanatin,4TMS,isomer #6	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C=N2)[Si](C)(C)C)CO[Si](C)(C)C	3287.7	Semi standard non polar	33892256
Raphanatin,4TMS,isomer #7	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C=N2)CO[Si](C)(C)C	3355.0	Semi standard non polar	33892256
Raphanatin,4TMS,isomer #8	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C=N2)[Si](C)(C)C)CO[Si](C)(C)C	3292.1	Semi standard non polar	33892256
Raphanatin,4TMS,isomer #9	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C=N2)[Si](C)(C)C)CO[Si](C)(C)C	3297.1	Semi standard non polar	33892256
Raphanatin,5TMS,isomer #1	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO[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)C=N2)CO[Si](C)(C)C	3358.2	Semi standard non polar	33892256
Raphanatin,5TMS,isomer #2	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C=N2)[Si](C)(C)C)CO[Si](C)(C)C	3288.5	Semi standard non polar	33892256
Raphanatin,5TMS,isomer #3	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C=N2)[Si](C)(C)C)CO[Si](C)(C)C	3295.4	Semi standard non polar	33892256
Raphanatin,5TMS,isomer #4	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C=N2)[Si](C)(C)C)CO[Si](C)(C)C	3281.4	Semi standard non polar	33892256
Raphanatin,5TMS,isomer #5	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C=N2)[Si](C)(C)C)CO[Si](C)(C)C	3298.1	Semi standard non polar	33892256
Raphanatin,5TMS,isomer #6	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO[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)C=N2)[Si](C)(C)C)CO	3300.9	Semi standard non polar	33892256
Raphanatin,6TMS,isomer #1	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO[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)C=N2)[Si](C)(C)C)CO[Si](C)(C)C	3322.2	Semi standard non polar	33892256
Raphanatin,6TMS,isomer #1	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO[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)C=N2)[Si](C)(C)C)CO[Si](C)(C)C	3063.6	Standard non polar	33892256
Raphanatin,1TBDMS,isomer #1	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=N2)CO[Si](C)(C)C(C)(C)C	3766.8	Semi standard non polar	33892256
Raphanatin,1TBDMS,isomer #2	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C=N2)CO	3734.2	Semi standard non polar	33892256
Raphanatin,1TBDMS,isomer #3	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C=N2)CO	3702.6	Semi standard non polar	33892256
Raphanatin,1TBDMS,isomer #4	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C=N2)CO	3701.1	Semi standard non polar	33892256
Raphanatin,1TBDMS,isomer #5	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2)CO	3700.1	Semi standard non polar	33892256
Raphanatin,1TBDMS,isomer #6	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=N2)[Si](C)(C)C(C)(C)C)CO	3711.6	Semi standard non polar	33892256
Raphanatin,2TBDMS,isomer #1	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C=N2)CO[Si](C)(C)C(C)(C)C	3861.7	Semi standard non polar	33892256
Raphanatin,2TBDMS,isomer #10	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C=N2)CO	3734.8	Semi standard non polar	33892256
Raphanatin,2TBDMS,isomer #11	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2)CO	3737.0	Semi standard non polar	33892256
Raphanatin,2TBDMS,isomer #12	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C=N2)[Si](C)(C)C(C)(C)C)CO	3778.0	Semi standard non polar	33892256
Raphanatin,2TBDMS,isomer #13	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2)CO	3735.9	Semi standard non polar	33892256
Raphanatin,2TBDMS,isomer #14	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C=N2)[Si](C)(C)C(C)(C)C)CO	3764.0	Semi standard non polar	33892256
Raphanatin,2TBDMS,isomer #15	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C)CO	3761.4	Semi standard non polar	33892256
Raphanatin,2TBDMS,isomer #2	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C=N2)CO[Si](C)(C)C(C)(C)C	3842.1	Semi standard non polar	33892256
Raphanatin,2TBDMS,isomer #3	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C=N2)CO[Si](C)(C)C(C)(C)C	3832.3	Semi standard non polar	33892256
Raphanatin,2TBDMS,isomer #4	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2)CO[Si](C)(C)C(C)(C)C	3835.7	Semi standard non polar	33892256
Raphanatin,2TBDMS,isomer #5	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=N2)[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3828.8	Semi standard non polar	33892256
Raphanatin,2TBDMS,isomer #6	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C=N2)CO	3793.6	Semi standard non polar	33892256
Raphanatin,2TBDMS,isomer #7	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C=N2)CO	3758.1	Semi standard non polar	33892256
Raphanatin,2TBDMS,isomer #8	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2)CO	3778.2	Semi standard non polar	33892256
Raphanatin,2TBDMS,isomer #9	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C=N2)[Si](C)(C)C(C)(C)C)CO	3780.7	Semi standard non polar	33892256
Raphanatin,3TBDMS,isomer #1	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C=N2)CO[Si](C)(C)C(C)(C)C	3956.7	Semi standard non polar	33892256
Raphanatin,3TBDMS,isomer #10	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3898.2	Semi standard non polar	33892256
Raphanatin,3TBDMS,isomer #11	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C=N2)CO	3874.9	Semi standard non polar	33892256
Raphanatin,3TBDMS,isomer #12	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2)CO	3880.0	Semi standard non polar	33892256
Raphanatin,3TBDMS,isomer #13	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C=N2)[Si](C)(C)C(C)(C)C)CO	3885.1	Semi standard non polar	33892256
Raphanatin,3TBDMS,isomer #14	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2)CO	3867.0	Semi standard non polar	33892256
Raphanatin,3TBDMS,isomer #15	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C=N2)[Si](C)(C)C(C)(C)C)CO	3874.5	Semi standard non polar	33892256
Raphanatin,3TBDMS,isomer #16	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C)CO	3868.6	Semi standard non polar	33892256
Raphanatin,3TBDMS,isomer #17	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2)CO	3855.1	Semi standard non polar	33892256
Raphanatin,3TBDMS,isomer #18	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C=N2)[Si](C)(C)C(C)(C)C)CO	3859.0	Semi standard non polar	33892256
Raphanatin,3TBDMS,isomer #19	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C)CO	3863.1	Semi standard non polar	33892256
Raphanatin,3TBDMS,isomer #2	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C=N2)CO[Si](C)(C)C(C)(C)C	3949.1	Semi standard non polar	33892256
Raphanatin,3TBDMS,isomer #20	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C)CO	3858.1	Semi standard non polar	33892256
Raphanatin,3TBDMS,isomer #3	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2)CO[Si](C)(C)C(C)(C)C	3954.0	Semi standard non polar	33892256
Raphanatin,3TBDMS,isomer #4	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C=N2)[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3915.4	Semi standard non polar	33892256
Raphanatin,3TBDMS,isomer #5	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C=N2)CO[Si](C)(C)C(C)(C)C	3908.0	Semi standard non polar	33892256
Raphanatin,3TBDMS,isomer #6	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2)CO[Si](C)(C)C(C)(C)C	3925.6	Semi standard non polar	33892256
Raphanatin,3TBDMS,isomer #7	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C=N2)[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3917.5	Semi standard non polar	33892256
Raphanatin,3TBDMS,isomer #8	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2)CO[Si](C)(C)C(C)(C)C	3920.7	Semi standard non polar	33892256
Raphanatin,3TBDMS,isomer #9	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C=N2)[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3904.7	Semi standard non polar	33892256
Raphanatin,4TBDMS,isomer #1	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C=N2)CO[Si](C)(C)C(C)(C)C	4052.1	Semi standard non polar	33892256
Raphanatin,4TBDMS,isomer #10	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4013.4	Semi standard non polar	33892256
Raphanatin,4TBDMS,isomer #11	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2)CO	4015.9	Semi standard non polar	33892256
Raphanatin,4TBDMS,isomer #12	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C=N2)[Si](C)(C)C(C)(C)C)CO	3995.3	Semi standard non polar	33892256
Raphanatin,4TBDMS,isomer #13	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C)CO	3998.6	Semi standard non polar	33892256
Raphanatin,4TBDMS,isomer #14	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C)CO	3992.3	Semi standard non polar	33892256
Raphanatin,4TBDMS,isomer #15	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C)CO	3983.5	Semi standard non polar	33892256
Raphanatin,4TBDMS,isomer #2	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2)CO[Si](C)(C)C(C)(C)C	4056.6	Semi standard non polar	33892256
Raphanatin,4TBDMS,isomer #3	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C=N2)[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4030.3	Semi standard non polar	33892256
Raphanatin,4TBDMS,isomer #4	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2)CO[Si](C)(C)C(C)(C)C	4054.1	Semi standard non polar	33892256
Raphanatin,4TBDMS,isomer #5	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C=N2)[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4032.0	Semi standard non polar	33892256
Raphanatin,4TBDMS,isomer #6	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4026.7	Semi standard non polar	33892256
Raphanatin,4TBDMS,isomer #7	C/C(=C\CNC1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2)CO[Si](C)(C)C(C)(C)C	4025.6	Semi standard non polar	33892256
Raphanatin,4TBDMS,isomer #8	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C=N2)[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4004.1	Semi standard non polar	33892256
Raphanatin,4TBDMS,isomer #9	C/C(=C\CN(C1=NC=NC2=C1N(C1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4009.9	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 - Raphanatin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0mb9-5239000000-5a39e73e49156d9e42bb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Raphanatin GC-MS (4 TMS) - 70eV, Positive	splash10-1000-2252169000-191fccb7ee63ec98392d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Raphanatin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Raphanatin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Raphanatin 10V, Positive-QTOF	splash10-0230-1079000000-784dc5364c094eff1661	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Raphanatin 20V, Positive-QTOF	splash10-0uk9-3291000000-17692ba35f0617a05bde	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Raphanatin 40V, Positive-QTOF	splash10-0fl9-9660000000-6b52d26cb91702ef6cab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Raphanatin 10V, Negative-QTOF	splash10-00lr-0189000000-1e8995bf15c5f1606015	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Raphanatin 20V, Negative-QTOF	splash10-014i-0190000000-0dd95f54e8eb478161d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Raphanatin 40V, Negative-QTOF	splash10-001i-1920000000-28bde4aeb05f980ee3d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Raphanatin 10V, Positive-QTOF	splash10-00di-0093000000-6578557d69d7d9afbcf5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Raphanatin 20V, Positive-QTOF	splash10-0uk9-0590000000-17b572eda6befeb0fcbb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Raphanatin 40V, Positive-QTOF	splash10-0k9i-1960000000-aba701e9a7a98c371cb0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Raphanatin 10V, Negative-QTOF	splash10-001i-0029000000-61ca817869679526309e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Raphanatin 20V, Negative-QTOF	splash10-002b-0194000000-0a370e2bd8b930293679	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Raphanatin 40V, Negative-QTOF	splash10-0ue9-0940000000-3b3e96796740552f79bf	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

FDB008695

KNApSAcK ID

C00007549

Chemspider ID

35013427

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751241

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 Raphanatin (HMDB0032000)

MOL for HMDB0032000 (Raphanatin)

3D MOL for HMDB0032000 (Raphanatin)

3D SDF for HMDB0032000 (Raphanatin)

3D-SDF for HMDB0032000 (Raphanatin)

PDB for HMDB0032000 (Raphanatin)

3D PDB for HMDB0032000 (Raphanatin)

SMILES for HMDB0032000 (Raphanatin)

INCHI for HMDB0032000 (Raphanatin)

Structure for HMDB0032000 (Raphanatin)

3D Structure for HMDB0032000 (Raphanatin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra