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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:43 UTC

Update Date

2022-03-07 02:53:11 UTC

HMDB ID

HMDB0031943

Secondary Accession Numbers

HMDB31943

Metabolite Identification

Common Name

O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate

Description

O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate, also known as (e)-N-[(4-hydroxyphenyl)methyl]ethoxycarbothioamide 4’-(tri-acetylrhamnoside), belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate.

Structure

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

  Mrv1652309272007482D          

 32 33  0  0  0  0            999 V2000
10013.101710014.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10015.959410015.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.674610015.3053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10017.387810015.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10018.101010015.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10018.816210015.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.387810016.5419    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10011.676010013.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.245810014.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10011.676010016.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.245810015.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10015.245810015.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.531410015.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.816810015.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.816810014.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.531210014.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.245810014.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.674410015.7185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10010.960010015.3059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10010.960010014.4810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10011.674410014.0686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10012.388910014.4810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10012.388910015.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10009.531110015.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.816010015.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.531710014.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.246710013.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.532210012.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.391410012.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.962110012.8311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.392610012.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.105710013.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 15  1  0  0  0  0
 12  2  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
 18 23  1  0  0  0  0
 22 23  1  0  0  0  0
 22  1  1  1  0  0  0
 21  8  1  6  0  0  0
 20  9  1  6  0  0  0
 19 11  1  1  0  0  0
 18 10  1  6  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 29  1  0  0  0  0
 29 31  1  0  0  0  0
 27 30  2  0  0  0  0
 29 32  2  0  0  0  0
  4  7  2  0  0  0  0
M  END

HMDB0031943
     RDKit          3D
O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate
 59 60  0  0  0  0  0  0  0  0999 V2000
    8.7041    0.1909   -1.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9526    1.2394   -1.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7685    1.6741   -1.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7964    2.6942   -3.0502 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5333    1.2329   -1.2699 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4763    0.3132   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930   -0.0023    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976    0.9238    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891    0.6512    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972   -0.5892    0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438   -0.9614    1.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324   -0.2371    1.3585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5613   -0.3240    2.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -0.3217    2.6300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3306    0.4579    3.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913    0.1335    1.4551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9141   -0.6071    1.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1610   -0.0487    1.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4242   -0.8345    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2590    1.1889    1.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777    0.0566    0.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4895    1.3397   -0.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069    2.0371   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755    3.3887   -1.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    1.5014   -2.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511   -0.9376    0.3420 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1942   -1.2886   -0.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381   -2.6380   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691   -3.1115   -2.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970   -3.4736   -0.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045   -1.5374    1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808   -1.2458    0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0696   -0.7018   -1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6007    0.0496   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9870    0.4359   -2.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502    1.5718   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0114   -0.6070   -0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0023    0.8339    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    1.8978   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066    1.3815    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977    0.7754    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388   -1.3821    2.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650    0.2927    4.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216    1.5381    3.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2776    0.0271    4.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0037    1.1845    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0788   -0.2396    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2202   -1.7921    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9380   -1.0119    2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407   -0.2901   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479    4.1209   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622    3.5726   -2.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566    3.6282   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923   -1.8011    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625   -3.9984   -2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004   -2.3226   -2.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791   -3.5287   -3.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   -2.5049    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815   -1.9947    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 10 31  1  0
 31 32  2  0
 32  7  1  0
 26 12  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  8 39  1  0
  9 40  1  0
 12 41  1  6
 14 42  1  1
 15 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  1
 19 47  1  0
 19 48  1  0
 19 49  1  0
 21 50  1  6
 24 51  1  0
 24 52  1  0
 24 53  1  0
 26 54  1  1
 29 55  1  0
 29 56  1  0
 29 57  1  0
 31 58  1  0
 32 59  1  0
M  END

  Mrv1652309272007482D          

 32 33  0  0  0  0            999 V2000
10013.101710014.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10015.959410015.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.674610015.3053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10017.387810015.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10018.101010015.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10018.816210015.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.387810016.5419    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10011.676010013.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.245810014.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10011.676010016.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.245810015.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10015.245810015.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.531410015.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.816810015.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.816810014.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.531210014.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.245810014.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.674410015.7185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10010.960010015.3059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10010.960010014.4810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10011.674410014.0686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10012.388910014.4810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10012.388910015.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10009.531110015.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.816010015.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.531710014.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.246710013.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.532210012.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.391410012.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.962110012.8311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.392610012.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.105710013.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 15  1  0  0  0  0
 12  2  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
 18 23  1  0  0  0  0
 22 23  1  0  0  0  0
 22  1  1  1  0  0  0
 21  8  1  6  0  0  0
 20  9  1  6  0  0  0
 19 11  1  1  0  0  0
 18 10  1  6  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 29  1  0  0  0  0
 29 31  1  0  0  0  0
 27 30  2  0  0  0  0
 29 32  2  0  0  0  0
  4  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031943

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO9S/c1-11-17(28-12(2)23)18(29-13(3)24)19(30-14(4)25)20(27-11)31-16-8-6-15(7-9-16)10-22-21(32)26-5/h6-9,11,17-20H,10H2,1-5H3,(H,22,32)/t11-,17-,18+,19+,20-/m0/s1

> <INCHI_KEY>
IIJDSGYHWDZVCW-FXCHBBSNSA-N

> <FORMULA>
C21H27NO9S

> <MOLECULAR_WEIGHT>
469.505

> <EXACT_MASS>
469.140652157

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
47.66420057648401

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6S)-4,5-bis(acetyloxy)-6-(4-{[(methoxymethanethioyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.225674357999999

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.762452017980168

> <JCHEM_PKA_STRONGEST_BASIC>
-4.281671315052387

> <JCHEM_POLAR_SURFACE_AREA>
118.62

> <JCHEM_REFRACTIVITY>
113.62579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6S)-4,5-bis(acetyloxy)-6-(4-{[(methoxymethanethioyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031943
     RDKit          3D
O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate
 59 60  0  0  0  0  0  0  0  0999 V2000
    8.7041    0.1909   -1.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9526    1.2394   -1.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7685    1.6741   -1.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7964    2.6942   -3.0502 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5333    1.2329   -1.2699 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4763    0.3132   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930   -0.0023    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976    0.9238    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891    0.6512    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972   -0.5892    0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438   -0.9614    1.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324   -0.2371    1.3585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5613   -0.3240    2.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -0.3217    2.6300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3306    0.4579    3.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913    0.1335    1.4551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9141   -0.6071    1.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1610   -0.0487    1.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4242   -0.8345    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2590    1.1889    1.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777    0.0566    0.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4895    1.3397   -0.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069    2.0371   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755    3.3887   -1.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    1.5014   -2.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511   -0.9376    0.3420 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1942   -1.2886   -0.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381   -2.6380   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691   -3.1115   -2.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970   -3.4736   -0.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045   -1.5374    1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808   -1.2458    0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0696   -0.7018   -1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6007    0.0496   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9870    0.4359   -2.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502    1.5718   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0114   -0.6070   -0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0023    0.8339    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    1.8978   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066    1.3815    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977    0.7754    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388   -1.3821    2.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650    0.2927    4.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216    1.5381    3.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2776    0.0271    4.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0037    1.1845    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0788   -0.2396    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2202   -1.7921    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9380   -1.0119    2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407   -0.2901   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479    4.1209   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622    3.5726   -2.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566    3.6282   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923   -1.8011    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625   -3.9984   -2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004   -2.3226   -2.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791   -3.5287   -3.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   -2.5049    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815   -1.9947    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 10 31  1  0
 31 32  2  0
 32  7  1  0
 26 12  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  8 39  1  0
  9 40  1  0
 12 41  1  6
 14 42  1  1
 15 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  1
 19 47  1  0
 19 48  1  0
 19 49  1  0
 21 50  1  6
 24 51  1  0
 24 52  1  0
 24 53  1  0
 26 54  1  1
 29 55  1  0
 29 56  1  0
 29 57  1  0
 31 58  1  0
 32 59  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0    8691.1238692.928   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8696.4588696.006   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    8697.7938695.237   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0    8699.1248696.006   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8700.4558695.237   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8701.7908696.006   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0    8699.1248697.545   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0    8688.4628691.389   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8685.7928692.928   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    8688.4628697.545   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8685.7928696.006   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8695.1258695.238   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8693.7928696.008   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8692.4588695.238   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8692.4588693.698   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8693.7928692.928   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8695.1258693.698   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8688.4598696.008   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8687.1258695.238   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8687.1258693.698   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8688.4598692.928   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8689.7938693.698   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8689.7938695.238   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0    8684.4588695.235   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8683.1238696.005   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0    8684.4598693.694   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0    8685.7948691.387   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8684.4608690.615   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8689.7978690.621   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0    8687.1298690.618   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0    8689.8008689.080   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0    8691.1318691.393   0.000  0.00  0.00           O+0
CONECT    1   15   22                                                       
CONECT    2    3   12                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4                                                            
CONECT    8   21   29                                                       
CONECT    9   20   27                                                       
CONECT   10   18                                                            
CONECT   11   19   24                                                       
CONECT   12   13   17    2                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16    1                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   19   23   10                                                  
CONECT   19   18   20   11                                                  
CONECT   20   19   21    9                                                  
CONECT   21   20   22    8                                                  
CONECT   22   21   23    1                                                  
CONECT   23   18   22                                                       
CONECT   24   11   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    9   28   30                                                  
CONECT   28   27                                                            
CONECT   29    8   31   32                                                  
CONECT   30   27                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

COMPND    HMDB0031943
HETATM    1  C1  UNL     1       8.704   0.191  -1.825  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.953   1.239  -1.243  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.769   1.674  -1.795  1.00  0.00           C  
HETATM    4  S1  UNL     1       6.796   2.694  -3.050  1.00  0.00           S  
HETATM    5  N1  UNL     1       5.533   1.233  -1.270  1.00  0.00           N  
HETATM    6  C3  UNL     1       5.476   0.313  -0.139  1.00  0.00           C  
HETATM    7  C4  UNL     1       4.093  -0.002   0.256  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.098   0.924   0.135  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.789   0.651   0.496  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.497  -0.589   0.988  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.244  -0.961   1.373  1.00  0.00           O  
HETATM   12  C8  UNL     1      -0.932  -0.237   1.359  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.561  -0.324   2.578  1.00  0.00           O  
HETATM   14  C9  UNL     1      -2.903  -0.322   2.630  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.331   0.458   3.883  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.691   0.133   1.455  1.00  0.00           C  
HETATM   17  O4  UNL     1      -4.914  -0.607   1.312  1.00  0.00           O  
HETATM   18  C12 UNL     1      -6.161  -0.049   1.379  1.00  0.00           C  
HETATM   19  C13 UNL     1      -7.424  -0.834   1.228  1.00  0.00           C  
HETATM   20  O5  UNL     1      -6.259   1.189   1.579  1.00  0.00           O  
HETATM   21  C14 UNL     1      -2.978   0.057   0.144  1.00  0.00           C  
HETATM   22  O6  UNL     1      -2.490   1.340  -0.187  1.00  0.00           O  
HETATM   23  C15 UNL     1      -2.807   2.037  -1.333  1.00  0.00           C  
HETATM   24  C16 UNL     1      -2.276   3.389  -1.655  1.00  0.00           C  
HETATM   25  O7  UNL     1      -3.592   1.501  -2.158  1.00  0.00           O  
HETATM   26  C17 UNL     1      -1.851  -0.938   0.342  1.00  0.00           C  
HETATM   27  O8  UNL     1      -1.194  -1.289  -0.829  1.00  0.00           O  
HETATM   28  C18 UNL     1      -1.138  -2.638  -1.214  1.00  0.00           C  
HETATM   29  C19 UNL     1      -0.469  -3.111  -2.433  1.00  0.00           C  
HETATM   30  O9  UNL     1      -1.697  -3.474  -0.461  1.00  0.00           O  
HETATM   31  C20 UNL     1       2.505  -1.537   1.115  1.00  0.00           C  
HETATM   32  C21 UNL     1       3.781  -1.246   0.754  1.00  0.00           C  
HETATM   33  H1  UNL     1       8.070  -0.702  -1.841  1.00  0.00           H  
HETATM   34  H2  UNL     1       9.601   0.050  -1.193  1.00  0.00           H  
HETATM   35  H3  UNL     1       8.987   0.436  -2.888  1.00  0.00           H  
HETATM   36  H4  UNL     1       4.650   1.572  -1.703  1.00  0.00           H  
HETATM   37  H5  UNL     1       6.011  -0.607  -0.447  1.00  0.00           H  
HETATM   38  H6  UNL     1       6.002   0.834   0.696  1.00  0.00           H  
HETATM   39  H7  UNL     1       3.297   1.898  -0.243  1.00  0.00           H  
HETATM   40  H8  UNL     1       1.007   1.381   0.400  1.00  0.00           H  
HETATM   41  H9  UNL     1      -0.798   0.775   0.987  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.239  -1.382   2.848  1.00  0.00           H  
HETATM   43  H11 UNL     1      -2.565   0.293   4.680  1.00  0.00           H  
HETATM   44  H12 UNL     1      -3.422   1.538   3.669  1.00  0.00           H  
HETATM   45  H13 UNL     1      -4.278   0.027   4.266  1.00  0.00           H  
HETATM   46  H14 UNL     1      -4.004   1.185   1.620  1.00  0.00           H  
HETATM   47  H15 UNL     1      -8.079  -0.240   0.544  1.00  0.00           H  
HETATM   48  H16 UNL     1      -7.220  -1.792   0.666  1.00  0.00           H  
HETATM   49  H17 UNL     1      -7.938  -1.012   2.171  1.00  0.00           H  
HETATM   50  H18 UNL     1      -3.641  -0.290  -0.646  1.00  0.00           H  
HETATM   51  H19 UNL     1      -3.048   4.121  -1.283  1.00  0.00           H  
HETATM   52  H20 UNL     1      -2.162   3.573  -2.727  1.00  0.00           H  
HETATM   53  H21 UNL     1      -1.357   3.628  -1.078  1.00  0.00           H  
HETATM   54  H22 UNL     1      -2.292  -1.801   0.892  1.00  0.00           H  
HETATM   55  H23 UNL     1       0.163  -3.998  -2.180  1.00  0.00           H  
HETATM   56  H24 UNL     1       0.100  -2.323  -2.945  1.00  0.00           H  
HETATM   57  H25 UNL     1      -1.279  -3.529  -3.099  1.00  0.00           H  
HETATM   58  H26 UNL     1       2.281  -2.505   1.498  1.00  0.00           H  
HETATM   59  H27 UNL     1       4.582  -1.995   0.853  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   36
CONECT    6    7   37   38
CONECT    7    8    8   32
CONECT    8    9   39
CONECT    9   10   10   40
CONECT   10   11   31
CONECT   11   12
CONECT   12   13   26   41
CONECT   13   14
CONECT   14   15   16   42
CONECT   15   43   44   45
CONECT   16   17   21   46
CONECT   17   18
CONECT   18   19   20   20
CONECT   19   47   48   49
CONECT   21   22   26   50
CONECT   22   23
CONECT   23   24   25   25
CONECT   24   51   52   53
CONECT   26   27   54
CONECT   27   28
CONECT   28   29   30   30
CONECT   29   55   56   57
CONECT   31   32   32   58
CONECT   32   59
END

HMDB0031943
     RDKit          3D
O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate
 59 60  0  0  0  0  0  0  0  0999 V2000
    8.7041    0.1909   -1.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9526    1.2394   -1.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7685    1.6741   -1.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7964    2.6942   -3.0502 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5333    1.2329   -1.2699 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4763    0.3132   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930   -0.0023    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976    0.9238    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891    0.6512    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972   -0.5892    0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438   -0.9614    1.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324   -0.2371    1.3585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5613   -0.3240    2.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -0.3217    2.6300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3306    0.4579    3.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913    0.1335    1.4551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9141   -0.6071    1.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1610   -0.0487    1.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4242   -0.8345    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2590    1.1889    1.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777    0.0566    0.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4895    1.3397   -0.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069    2.0371   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755    3.3887   -1.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    1.5014   -2.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511   -0.9376    0.3420 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1942   -1.2886   -0.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381   -2.6380   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691   -3.1115   -2.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970   -3.4736   -0.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045   -1.5374    1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808   -1.2458    0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0696   -0.7018   -1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6007    0.0496   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9870    0.4359   -2.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502    1.5718   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0114   -0.6070   -0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0023    0.8339    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    1.8978   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066    1.3815    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977    0.7754    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388   -1.3821    2.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650    0.2927    4.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216    1.5381    3.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2776    0.0271    4.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0037    1.1845    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0788   -0.2396    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2202   -1.7921    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9380   -1.0119    2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407   -0.2901   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479    4.1209   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622    3.5726   -2.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566    3.6282   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923   -1.8011    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625   -3.9984   -2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004   -2.3226   -2.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791   -3.5287   -3.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   -2.5049    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815   -1.9947    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 10 31  1  0
 31 32  2  0
 32  7  1  0
 26 12  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  8 39  1  0
  9 40  1  0
 12 41  1  6
 14 42  1  1
 15 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  1
 19 47  1  0
 19 48  1  0
 19 49  1  0
 21 50  1  6
 24 51  1  0
 24 52  1  0
 24 53  1  0
 26 54  1  1
 29 55  1  0
 29 56  1  0
 29 57  1  0
 31 58  1  0
 32 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
O-Methyl-4-[(2',3',4'-tri-O-acetyl-a-L-rhamnosyloxy)benzyl]thiocarbamate	Generator
O-Methyl-4-[(2',3',4'-tri-O-acetyl-a-L-rhamnosyloxy)benzyl]thiocarbamic acid	Generator
O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamic acid	Generator
O-Methyl-4-[(2',3',4'-tri-O-acetyl-α-L-rhamnosyloxy)benzyl]thiocarbamate	Generator
O-Methyl-4-[(2',3',4'-tri-O-acetyl-α-L-rhamnosyloxy)benzyl]thiocarbamic acid	Generator
(e)-N-[(4-Hydroxyphenyl)methyl]ethoxycarbothioamide 4'-(tri-acetylrhamnoside)	HMDB
(e)-N-[(4-Hydroxyphenyl)methyl]ethoxycarbothioamide 4’-(tri-acetylrhamnoside)	HMDB
(e)-O-Methyl 4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
(e)-O-Methyl 4-[(2’,3’,4’-tri-O-acetyl-α-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
(e)-O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
(e)-O-Methyl-4-[(2’,3’,4’-tri-O-acetyl-α-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
(Z)-N-[(4-Hydroxyphenyl)methyl]ethoxycarbothioamide 4'-(tri-acetylrhamnoside)	HMDB
(Z)-N-[(4-Hydroxyphenyl)methyl]ethoxycarbothioamide 4’-(tri-acetylrhamnoside)	HMDB
(Z)-O-Methyl 4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
(Z)-O-Methyl 4-[(2’,3’,4’-tri-O-acetyl-α-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
(Z)-O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
(Z)-O-Methyl-4-[(2’,3’,4’-tri-O-acetyl-α-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
N-[(4-Hydroxyphenyl)methyl]ethoxycarbothioamide 4'-(tri-acetylrhamnoside)	HMDB
N-[(4-Hydroxyphenyl)methyl]ethoxycarbothioamide 4’-(tri-acetylrhamnoside)	HMDB
O-Methyl 4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
O-Methyl 4-[(2’,3’,4’-tri-O-acetyl-α-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
O-Methyl-4-[(2’,3’,4’-tri-O-acetyl-α-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB

Chemical Formula

C₂₁H₂₇NO₉S

Average Molecular Weight

469.505

Monoisotopic Molecular Weight

469.140652157

IUPAC Name

(2S,3S,4R,5R,6S)-4,5-bis(acetyloxy)-6-(4-{[(methoxymethanethioyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate

Traditional Name

(2S,3S,4R,5R,6S)-4,5-bis(acetyloxy)-6-(4-{[(methoxymethanethioyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate

CAS Registry Number

147821-48-5

SMILES

COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)C=C1

InChI Identifier

InChI=1S/C21H27NO9S/c1-11-17(28-12(2)23)18(29-13(3)24)19(30-14(4)25)20(27-11)31-16-8-6-15(7-9-16)10-22-21(32)26-5/h6-9,11,17-20H,10H2,1-5H3,(H,22,32)/t11-,17-,18+,19+,20-/m0/s1

InChI Key

IIJDSGYHWDZVCW-FXCHBBSNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Tricarboxylic acid or derivatives
Phenoxy compound
Phenol ether
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Thiocarbamic acid ester
Carboxylic acid ester
Thiocarbamic acid derivative
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organosulfur compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031943)
Cell membrane (HMDB: HMDB0031943)

Source

Endogenous

Endogenous (HMDB: HMDB0031943)

Exogenous

Food

Food (HMDB: HMDB0031943)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0031943)

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
Water Solubility	0.0052 g/L	ALOGPS
logP	2.95	ALOGPS
logP	2.23	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.76	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	118.62 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	113.63 m³·mol⁻¹	ChemAxon
Polarizability	47.66 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	207.941	30932474
DeepCCS	[M-H]-	206.046	30932474
DeepCCS	[M-2H]-	239.288	30932474
DeepCCS	[M+Na]+	213.587	30932474
AllCCS	[M+H]+	208.3	32859911
AllCCS	[M+H-H2O]+	206.4	32859911
AllCCS	[M+NH4]+	210.1	32859911
AllCCS	[M+Na]+	210.6	32859911
AllCCS	[M-H]-	207.2	32859911
AllCCS	[M+Na-2H]-	208.3	32859911
AllCCS	[M+HCOO]-	209.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate	COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)C=C1	4815.6	Standard polar	33892256
O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate	COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)C=C1	2997.5	Standard non polar	33892256
O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate	COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)C=C1	3114.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate,1TMS,isomer #1	COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)C=C1)[Si](C)(C)C	2935.0	Semi standard non polar	33892256
O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate,1TMS,isomer #1	COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)C=C1)[Si](C)(C)C	2757.1	Standard non polar	33892256
O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate,1TBDMS,isomer #1	COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)C=C1)[Si](C)(C)C(C)(C)C	3157.9	Semi standard non polar	33892256
O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate,1TBDMS,isomer #1	COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)C=C1)[Si](C)(C)C(C)(C)C	2949.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate 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 - O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate 10V, Positive-QTOF	splash10-002b-0904800000-64360cc3ce9f6900bc82	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate 20V, Positive-QTOF	splash10-00r2-0903000000-71664962d410e6ae6de6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate 40V, Positive-QTOF	splash10-0a4j-1912000000-e867283bcdf70f892b98	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate 10V, Negative-QTOF	splash10-00fr-9203700000-ac426dcef0e1786a3003	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate 20V, Negative-QTOF	splash10-0cfv-6729300000-630ad9ffcfa1daf2dd7e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate 40V, Negative-QTOF	splash10-0a4i-9600000000-6845ba5da1688b647f0f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate 10V, Negative-QTOF	splash10-014i-2101900000-77eb2bbad88961761bf0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate 20V, Negative-QTOF	splash10-0a4i-7419200000-20c35635092b53a830aa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate 40V, Negative-QTOF	splash10-0ab9-9705100000-cb9fc61f4b3824ce68bd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate 10V, Positive-QTOF	splash10-00di-0182900000-1d4803ae36c96751248b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate 20V, Positive-QTOF	splash10-00b9-1449800000-820c670c3329862fa846	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate 40V, Positive-QTOF	splash10-0036-3795200000-3ccce9018dd422706419	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

FDB008632

KNApSAcK ID

Not Available

Chemspider ID

8542846

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10367398

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 O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate (HMDB0031943)

MOL for HMDB0031943 (O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate)

3D MOL for HMDB0031943 (O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate)

3D SDF for HMDB0031943 (O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate)

3D-SDF for HMDB0031943 (O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate)

PDB for HMDB0031943 (O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate)

3D PDB for HMDB0031943 (O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate)

SMILES for HMDB0031943 (O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate)

INCHI for HMDB0031943 (O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate)

Structure for HMDB0031943 (O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate)

3D Structure for HMDB0031943 (O-Methyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra