Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:57:31 UTC

Update Date

2021-09-23 23:57:31 UTC

HMDB ID

HMDB0303173

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Niazinin A

Description

bis(methyl 1-sulfanyl-N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)methanecarboximidate) 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 bis(methyl 1-sulfanyl-N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)methanecarboximidate).

Structure

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

  Mrv0541 02241214392D          

 46 48  0  0  0  0            999 V2000
   -4.6863    1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580    1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715   -0.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2236    2.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    2.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2236    3.7765    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968    2.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7332   -1.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897   -2.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0418   -2.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374   -3.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810   -2.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9288   -1.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6008   -3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684   -1.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738   -2.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894   -3.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472    3.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756    2.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968    1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968    0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115    0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251    0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251    1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115    1.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115   -0.6239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2595    3.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398    2.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2595    3.8591    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6863    2.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499   -1.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933   -2.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412   -2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457   -2.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021   -2.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5541   -1.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822   -3.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146   -0.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092   -2.5618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935   -3.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    3.0988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    2.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 46  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 45  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 41  1  0  0  0  0
 38 39  1  0  0  0  0
 38 44  1  0  0  0  0
 39 40  1  0  0  0  0
 39 43  1  0  0  0  0
 40 42  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

HMDB0303173
     RDKit          3D
Niazinin A
 88 90  0  0  0  0  0  0  0  0999 V2000
    6.8597   -0.5466    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6417   -0.2750    1.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005   -0.7437    2.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240   -1.3467    3.7149 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4240   -0.7350    1.3197 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264   -0.2561   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349   -0.1165   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    0.3730   -1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762    0.5253   -1.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    0.1490   -0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    0.3225   -1.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365    0.0566   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739    1.2320   -0.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660    0.8878    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4175    2.0914    1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9775    0.0925    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5889    0.8210   -0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608   -1.1900   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526   -1.8338   -1.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1158   -0.9850   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4161   -0.6551   -2.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414   -0.3456    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -0.4768    0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9172   -0.2117   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9277   -0.8485   -1.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -1.8403   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6621   -3.3733   -0.8965 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8108   -1.5579   -0.5590 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115   -0.2060   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236   -0.0885   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6095    0.1731    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003    0.2727    1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216    0.1191    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640    0.2306    1.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247    0.1035    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892    1.3041    0.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498    1.3072   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7659    2.6808    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0606    0.2387    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2836    0.3267   -0.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897   -1.0933    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1520   -2.1679    0.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846   -1.0606    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489   -2.2790    0.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   -0.1405   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993   -0.2444   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773   -1.6247   -0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124    0.1866   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0291   -0.4473    0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5391   -0.6761    4.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    0.8157   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996   -0.9354   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553    0.6593   -2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768    0.9184   -2.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9950   -0.3485    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475    0.1876    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058    2.2204    2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3484    2.9770    0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5091    1.9116    1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7094   -0.1659    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9621    1.5639   -1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1917   -1.8482    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2496   -1.4422   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333   -1.9353   -1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671   -0.5275   -3.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130   -0.6230    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815   -0.8770    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6681   -0.9523   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    0.2743    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4589    0.5228   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565   -2.2823   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503    0.5015   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771    0.0915   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4485    0.2907    1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564    0.4791    2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644   -0.1053   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608    1.1192   -1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8713    3.2104   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499    3.3444    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8050    2.6191    0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821    0.2849    1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9997    0.7149    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1605   -1.0800   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7310   -2.4059   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145   -0.9161    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583   -2.9793    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848   -0.2773   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126   -0.4478   -2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  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
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 33 45  1  0
 45 46  2  0
 23  7  1  0
 46 30  1  0
 20 12  1  0
 43 35  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  6 51  1  0
  6 52  1  0
  8 53  1  0
  9 54  1  0
 12 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 31 74  1  0
 32 75  1  0
 35 76  1  0
 37 77  1  0
 38 78  1  0
 38 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  0
 44 86  1  0
 45 87  1  0
 46 88  1  0
M  END

  Mrv0541 02241214392D          

 46 48  0  0  0  0            999 V2000
   -4.6863    1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580    1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715   -0.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2236    2.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    2.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2236    3.7765    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968    2.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7332   -1.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897   -2.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0418   -2.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374   -3.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810   -2.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9288   -1.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6008   -3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684   -1.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738   -2.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894   -3.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472    3.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756    2.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968    1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968    0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115    0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251    0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251    1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115    1.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115   -0.6239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2595    3.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398    2.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2595    3.8591    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6863    2.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499   -1.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933   -2.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412   -2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457   -2.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021   -2.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5541   -1.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822   -3.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146   -0.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092   -2.5618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935   -3.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    3.0988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    2.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 46  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 45  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 41  1  0  0  0  0
 38 39  1  0  0  0  0
 38 44  1  0  0  0  0
 39 40  1  0  0  0  0
 39 43  1  0  0  0  0
 40 42  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303173

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=S)NCC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1.CO\C(S)=N/CC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C15H21NO6S/c2*1-8-11(17)12(18)13(19)14(21-8)22-10-5-3-9(4-6-10)7-16-15(23)20-2/h2*3-6,8,11-14,17-19H,7H2,1-2H3,(H,16,23)

> <INCHI_KEY>
MQWPWNAFSMSELZ-UHFFFAOYSA-N

> <FORMULA>
C30H42N2O12S2

> <MOLECULAR_WEIGHT>
686.791

> <EXACT_MASS>
686.217916198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.220140581150694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-(methyl 1-sulfanyl-N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)methenecarboximidate); N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)methoxycarbothioamide

> <JCHEM_LOGP>
0.9022981269999995

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.213763128316767

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.762297204661605

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003585840474

> <JCHEM_POLAR_SURFACE_AREA>
100.41000000000001

> <JCHEM_REFRACTIVITY>
86.1713

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(E)-(methyl 1-sulfanyl-N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)methenecarboximidate); N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)methoxycarbothioamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303173
     RDKit          3D
Niazinin A
 88 90  0  0  0  0  0  0  0  0999 V2000
    6.8597   -0.5466    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6417   -0.2750    1.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005   -0.7437    2.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240   -1.3467    3.7149 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4240   -0.7350    1.3197 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264   -0.2561   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349   -0.1165   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    0.3730   -1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762    0.5253   -1.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    0.1490   -0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    0.3225   -1.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365    0.0566   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739    1.2320   -0.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660    0.8878    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4175    2.0914    1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9775    0.0925    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5889    0.8210   -0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608   -1.1900   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526   -1.8338   -1.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1158   -0.9850   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4161   -0.6551   -2.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414   -0.3456    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -0.4768    0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9172   -0.2117   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9277   -0.8485   -1.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -1.8403   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6621   -3.3733   -0.8965 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8108   -1.5579   -0.5590 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115   -0.2060   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236   -0.0885   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6095    0.1731    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003    0.2727    1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216    0.1191    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640    0.2306    1.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247    0.1035    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892    1.3041    0.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498    1.3072   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7659    2.6808    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0606    0.2387    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2836    0.3267   -0.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897   -1.0933    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1520   -2.1679    0.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846   -1.0606    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489   -2.2790    0.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   -0.1405   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993   -0.2444   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773   -1.6247   -0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124    0.1866   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0291   -0.4473    0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5391   -0.6761    4.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    0.8157   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996   -0.9354   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553    0.6593   -2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768    0.9184   -2.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9950   -0.3485    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475    0.1876    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058    2.2204    2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3484    2.9770    0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5091    1.9116    1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7094   -0.1659    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9621    1.5639   -1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1917   -1.8482    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2496   -1.4422   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333   -1.9353   -1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671   -0.5275   -3.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130   -0.6230    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815   -0.8770    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6681   -0.9523   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    0.2743    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4589    0.5228   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565   -2.2823   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503    0.5015   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771    0.0915   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4485    0.2907    1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564    0.4791    2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644   -0.1053   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608    1.1192   -1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8713    3.2104   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499    3.3444    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8050    2.6191    0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821    0.2849    1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9997    0.7149    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1605   -1.0800   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7310   -2.4059   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145   -0.9161    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583   -2.9793    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848   -0.2773   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126   -0.4478   -2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  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
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 33 45  1  0
 45 46  2  0
 23  7  1  0
 46 30  1  0
 20 12  1  0
 43 35  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  6 51  1  0
  6 52  1  0
  8 53  1  0
  9 54  1  0
 12 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 31 74  1  0
 32 75  1  0
 35 76  1  0
 37 77  1  0
 38 78  1  0
 38 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  0
 44 86  1  0
 45 87  1  0
 46 88  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      -8.748   2.538   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.748   0.995   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.413   0.224   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.082   0.995   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.082   2.538   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.413   3.306   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.413  -1.319   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.017   5.507   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.747   4.633   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0      -6.017   7.049   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0      -3.354   5.296   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.969  -2.795   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.007  -3.931   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -7.545  -5.399   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.043  -5.733   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.005  -4.602   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.467  -3.139   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.588  -6.535   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.421  -2.005   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.498  -4.936   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.580  -7.204   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      -7.555   5.630   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -8.354   4.311   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.354   2.692   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.354   1.149   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.688   0.378   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.020   1.149   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.020   2.692   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.688   3.460   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.688  -1.165   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.084   5.661   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.354   4.787   0.000  0.00  0.00           O+0
HETATM   33  S   UNK     0       6.084   7.204   0.000  0.00  0.00           S+0
HETATM   34  C   UNK     0       8.748   5.450   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.133  -2.640   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.094  -3.777   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.557  -5.245   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.059  -5.579   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.097  -4.448   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.634  -2.985   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.513  -6.381   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.681  -1.851   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.604  -4.782   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.521  -7.049   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0       4.547   5.784   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       3.747   4.465   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5   23                                                  
CONECT    7    3   12                                                       
CONECT    8    9   10   22                                                  
CONECT    9    8   11                                                       
CONECT   10    8                                                            
CONECT   11    9                                                            
CONECT   12    7   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   20                                                  
CONECT   17   12   16   19                                                  
CONECT   18   14                                                            
CONECT   19   17                                                            
CONECT   20   16                                                            
CONECT   21   15                                                            
CONECT   22    8   23                                                       
CONECT   23    6   22                                                       
CONECT   24   25   29                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   24   28   46                                                  
CONECT   30   26   35                                                       
CONECT   31   32   33   45                                                  
CONECT   32   31   34                                                       
CONECT   33   31                                                            
CONECT   34   32                                                            
CONECT   35   30   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39   44                                                  
CONECT   39   38   40   43                                                  
CONECT   40   35   39   42                                                  
CONECT   41   37                                                            
CONECT   42   40                                                            
CONECT   43   39                                                            
CONECT   44   38                                                            
CONECT   45   31   46                                                       
CONECT   46   29   45                                                       
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

COMPND    HMDB0303173
HETATM    1  C1  UNL     1       6.860  -0.547   0.045  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.642  -0.275   1.389  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.500  -0.744   2.005  1.00  0.00           C  
HETATM    4  S1  UNL     1       5.524  -1.347   3.715  1.00  0.00           S  
HETATM    5  N1  UNL     1       4.424  -0.735   1.320  1.00  0.00           N  
HETATM    6  C3  UNL     1       4.426  -0.256  -0.020  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.935  -0.116  -0.311  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.500   0.373  -1.513  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.176   0.525  -1.849  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.234   0.149  -0.883  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.078   0.323  -1.272  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.237   0.057  -0.573  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.974   1.232  -0.318  1.00  0.00           O  
HETATM   14  C9  UNL     1      -3.866   0.888   0.722  1.00  0.00           C  
HETATM   15  C10 UNL     1      -4.417   2.091   1.417  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.977   0.093   0.059  1.00  0.00           C  
HETATM   17  O4  UNL     1      -5.589   0.821  -0.959  1.00  0.00           O  
HETATM   18  C12 UNL     1      -4.361  -1.190  -0.445  1.00  0.00           C  
HETATM   19  O5  UNL     1      -5.353  -1.834  -1.209  1.00  0.00           O  
HETATM   20  C13 UNL     1      -3.116  -0.985  -1.240  1.00  0.00           C  
HETATM   21  O6  UNL     1      -3.416  -0.655  -2.555  1.00  0.00           O  
HETATM   22  C14 UNL     1       0.641  -0.346   0.333  1.00  0.00           C  
HETATM   23  C15 UNL     1       1.995  -0.477   0.616  1.00  0.00           C  
HETATM   24  C16 UNL     1       7.917  -0.212  -0.693  1.00  0.00           C  
HETATM   25  O7  UNL     1       6.928  -0.849  -1.471  1.00  0.00           O  
HETATM   26  C17 UNL     1       6.118  -1.840  -0.986  1.00  0.00           C  
HETATM   27  S2  UNL     1       6.662  -3.373  -0.896  1.00  0.00           S  
HETATM   28  N2  UNL     1       4.811  -1.558  -0.559  1.00  0.00           N  
HETATM   29  C18 UNL     1       4.311  -0.206  -0.631  1.00  0.00           C  
HETATM   30  C19 UNL     1       2.924  -0.088  -0.143  1.00  0.00           C  
HETATM   31  C20 UNL     1       2.609   0.173   1.175  1.00  0.00           C  
HETATM   32  C21 UNL     1       1.300   0.273   1.578  1.00  0.00           C  
HETATM   33  C22 UNL     1       0.222   0.119   0.698  1.00  0.00           C  
HETATM   34  O8  UNL     1      -1.064   0.231   1.163  1.00  0.00           O  
HETATM   35  C23 UNL     1      -2.225   0.104   0.413  1.00  0.00           C  
HETATM   36  O9  UNL     1      -2.889   1.304   0.399  1.00  0.00           O  
HETATM   37  C24 UNL     1      -4.150   1.307  -0.123  1.00  0.00           C  
HETATM   38  C25 UNL     1      -4.766   2.681   0.027  1.00  0.00           C  
HETATM   39  C26 UNL     1      -5.061   0.239   0.416  1.00  0.00           C  
HETATM   40  O10 UNL     1      -6.284   0.327  -0.227  1.00  0.00           O  
HETATM   41  C27 UNL     1      -4.390  -1.093   0.112  1.00  0.00           C  
HETATM   42  O11 UNL     1      -5.152  -2.168   0.492  1.00  0.00           O  
HETATM   43  C28 UNL     1      -3.085  -1.061   0.841  1.00  0.00           C  
HETATM   44  O12 UNL     1      -2.449  -2.279   0.628  1.00  0.00           O  
HETATM   45  C29 UNL     1       0.572  -0.140  -0.607  1.00  0.00           C  
HETATM   46  C30 UNL     1       1.899  -0.244  -1.031  1.00  0.00           C  
HETATM   47  H1  UNL     1       6.877  -1.625  -0.239  1.00  0.00           H  
HETATM   48  H2  UNL     1       6.712   0.187  -0.724  1.00  0.00           H  
HETATM   49  H3  UNL     1       8.029  -0.447   0.074  1.00  0.00           H  
HETATM   50  H4  UNL     1       6.539  -0.676   4.437  1.00  0.00           H  
HETATM   51  H5  UNL     1       4.687   0.816  -0.127  1.00  0.00           H  
HETATM   52  H6  UNL     1       4.700  -0.935  -0.827  1.00  0.00           H  
HETATM   53  H7  UNL     1       3.255   0.659  -2.249  1.00  0.00           H  
HETATM   54  H8  UNL     1       0.877   0.918  -2.816  1.00  0.00           H  
HETATM   55  H9  UNL     1      -1.995  -0.349   0.426  1.00  0.00           H  
HETATM   56  H10 UNL     1      -3.347   0.188   1.417  1.00  0.00           H  
HETATM   57  H11 UNL     1      -3.906   2.220   2.398  1.00  0.00           H  
HETATM   58  H12 UNL     1      -4.348   2.977   0.770  1.00  0.00           H  
HETATM   59  H13 UNL     1      -5.509   1.912   1.595  1.00  0.00           H  
HETATM   60  H14 UNL     1      -5.709  -0.166   0.843  1.00  0.00           H  
HETATM   61  H15 UNL     1      -4.962   1.564  -1.213  1.00  0.00           H  
HETATM   62  H16 UNL     1      -4.192  -1.848   0.438  1.00  0.00           H  
HETATM   63  H17 UNL     1      -6.250  -1.442  -1.056  1.00  0.00           H  
HETATM   64  H18 UNL     1      -2.533  -1.935  -1.238  1.00  0.00           H  
HETATM   65  H19 UNL     1      -2.567  -0.527  -3.031  1.00  0.00           H  
HETATM   66  H20 UNL     1      -0.113  -0.623   1.048  1.00  0.00           H  
HETATM   67  H21 UNL     1       2.282  -0.877   1.601  1.00  0.00           H  
HETATM   68  H22 UNL     1       8.668  -0.952  -0.327  1.00  0.00           H  
HETATM   69  H23 UNL     1       7.493   0.274   0.220  1.00  0.00           H  
HETATM   70  H24 UNL     1       8.459   0.523  -1.338  1.00  0.00           H  
HETATM   71  H25 UNL     1       4.156  -2.282  -0.182  1.00  0.00           H  
HETATM   72  H26 UNL     1       4.950   0.501  -0.075  1.00  0.00           H  
HETATM   73  H27 UNL     1       4.377   0.092  -1.717  1.00  0.00           H  
HETATM   74  H28 UNL     1       3.448   0.291   1.850  1.00  0.00           H  
HETATM   75  H29 UNL     1       1.056   0.479   2.618  1.00  0.00           H  
HETATM   76  H30 UNL     1      -1.964  -0.105  -0.638  1.00  0.00           H  
HETATM   77  H31 UNL     1      -4.061   1.119  -1.215  1.00  0.00           H  
HETATM   78  H32 UNL     1      -4.871   3.210  -0.943  1.00  0.00           H  
HETATM   79  H33 UNL     1      -4.150   3.344   0.672  1.00  0.00           H  
HETATM   80  H34 UNL     1      -5.805   2.619   0.463  1.00  0.00           H  
HETATM   81  H35 UNL     1      -5.182   0.285   1.513  1.00  0.00           H  
HETATM   82  H36 UNL     1      -7.000   0.715   0.334  1.00  0.00           H  
HETATM   83  H37 UNL     1      -4.161  -1.080  -0.979  1.00  0.00           H  
HETATM   84  H38 UNL     1      -5.731  -2.406  -0.300  1.00  0.00           H  
HETATM   85  H39 UNL     1      -3.314  -0.916   1.925  1.00  0.00           H  
HETATM   86  H40 UNL     1      -3.058  -2.979   0.975  1.00  0.00           H  
HETATM   87  H41 UNL     1      -0.185  -0.277  -1.374  1.00  0.00           H  
HETATM   88  H42 UNL     1       2.113  -0.448  -2.058  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3
CONECT    3    4    5    5
CONECT    4   50
CONECT    5    6
CONECT    6    7   51   52
CONECT    7    8    8   23
CONECT    8    9   53
CONECT    9   10   10   54
CONECT   10   11   22
CONECT   11   12
CONECT   12   13   20   55
CONECT   13   14
CONECT   14   15   16   56
CONECT   15   57   58   59
CONECT   16   17   18   60
CONECT   17   61
CONECT   18   19   20   62
CONECT   19   63
CONECT   20   21   64
CONECT   21   65
CONECT   22   23   23   66
CONECT   23   67
CONECT   24   25   68   69   70
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   71
CONECT   29   30   72   73
CONECT   30   31   31   46
CONECT   31   32   74
CONECT   32   33   33   75
CONECT   33   34   45
CONECT   34   35
CONECT   35   36   43   76
CONECT   36   37
CONECT   37   38   39   77
CONECT   38   78   79   80
CONECT   39   40   41   81
CONECT   40   82
CONECT   41   42   43   83
CONECT   42   84
CONECT   43   44   85
CONECT   44   86
CONECT   45   46   46   87
CONECT   46   88
END

HMDB0303173
     RDKit          3D
Niazinin A
 88 90  0  0  0  0  0  0  0  0999 V2000
    6.8597   -0.5466    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6417   -0.2750    1.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005   -0.7437    2.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240   -1.3467    3.7149 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4240   -0.7350    1.3197 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264   -0.2561   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349   -0.1165   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    0.3730   -1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762    0.5253   -1.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    0.1490   -0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    0.3225   -1.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365    0.0566   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739    1.2320   -0.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660    0.8878    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4175    2.0914    1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9775    0.0925    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5889    0.8210   -0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608   -1.1900   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526   -1.8338   -1.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1158   -0.9850   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4161   -0.6551   -2.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414   -0.3456    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -0.4768    0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9172   -0.2117   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9277   -0.8485   -1.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -1.8403   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6621   -3.3733   -0.8965 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8108   -1.5579   -0.5590 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115   -0.2060   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236   -0.0885   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6095    0.1731    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003    0.2727    1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216    0.1191    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640    0.2306    1.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247    0.1035    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892    1.3041    0.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498    1.3072   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7659    2.6808    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0606    0.2387    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2836    0.3267   -0.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897   -1.0933    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1520   -2.1679    0.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846   -1.0606    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489   -2.2790    0.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   -0.1405   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993   -0.2444   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773   -1.6247   -0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124    0.1866   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0291   -0.4473    0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5391   -0.6761    4.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    0.8157   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996   -0.9354   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553    0.6593   -2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768    0.9184   -2.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9950   -0.3485    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475    0.1876    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058    2.2204    2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3484    2.9770    0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5091    1.9116    1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7094   -0.1659    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9621    1.5639   -1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1917   -1.8482    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2496   -1.4422   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333   -1.9353   -1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671   -0.5275   -3.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130   -0.6230    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815   -0.8770    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6681   -0.9523   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    0.2743    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4589    0.5228   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565   -2.2823   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503    0.5015   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771    0.0915   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4485    0.2907    1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564    0.4791    2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644   -0.1053   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608    1.1192   -1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8713    3.2104   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499    3.3444    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8050    2.6191    0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821    0.2849    1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9997    0.7149    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1605   -1.0800   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7310   -2.4059   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145   -0.9161    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583   -2.9793    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848   -0.2773   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126   -0.4478   -2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  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
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 33 45  1  0
 45 46  2  0
 23  7  1  0
 46 30  1  0
 20 12  1  0
 43 35  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  6 51  1  0
  6 52  1  0
  8 53  1  0
  9 54  1  0
 12 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 31 74  1  0
 32 75  1  0
 35 76  1  0
 37 77  1  0
 38 78  1  0
 38 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  0
 44 86  1  0
 45 87  1  0
 46 88  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bis(methyl 1-sulfanyl-N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)methanecarboximidic acid)	Generator
Bis(methyl 1-sulphanyl-N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)methanecarboximidate)	Generator
Bis(methyl 1-sulphanyl-N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)methanecarboximidic acid)	Generator

Chemical Formula

C₃₀H₄₂N₂O₁₂S₂

Average Molecular Weight

686.791

Monoisotopic Molecular Weight

686.217916198

IUPAC Name

(E)-(methyl 1-sulfanyl-N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)methenecarboximidate); N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)methoxycarbothioamide

Traditional Name

(E)-(methyl 1-sulfanyl-N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)methenecarboximidate); N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)methoxycarbothioamide

CAS Registry Number

Not Available

SMILES

COC(=S)NCC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1.CO\C(S)=N/CC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1

InChI Identifier

InChI=1S/2C15H21NO6S/c2*1-8-11(17)12(18)13(19)14(21-8)22-10-5-3-9(4-6-10)7-16-15(23)20-2/h2*3-6,8,11-14,17-19H,7H2,1-2H3,(H,16,23)

InChI Key

MQWPWNAFSMSELZ-UHFFFAOYSA-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
O-glycosyl compound
Phenoxy compound
Phenol ether
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Thiocarbamic acid ester
Secondary alcohol
Thiocarbamic acid derivative
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Organosulfur compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303173)

Food

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.9	ChemAxon
pKa (Strongest Acidic)	8.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	100.41 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	86.17 m³·mol⁻¹	ChemAxon
Polarizability	35.22 Å³	ChemAxon
Number of Rings	4	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
AllCCS	[M+H]+	249.187	32859911
AllCCS	[M+H-H2O]+	248.666	32859911
AllCCS	[M+Na]+	249.743	32859911
AllCCS	[M+NH4]+	249.625	32859911
AllCCS	[M-H]-	243.79	32859911
AllCCS	[M+Na-2H]-	246.924	32859911
AllCCS	[M+HCOO]-	250.473	32859911
DeepCCS	[M+H]+	234.471	30932474
DeepCCS	[M-H]-	232.558	30932474
DeepCCS	[M-2H]-	265.801	30932474
DeepCCS	[M+Na]+	240.212	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Niazinin A,4TMS,isomer #1	COC(=S)N(CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C	2876.0	Semi standard non polar	33892256
Niazinin A,4TMS,isomer #1	COC(=S)N(CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C	2606.7	Standard non polar	33892256
Niazinin A,4TMS,isomer #1	COC(=S)N(CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C	3207.6	Standard polar	33892256
Niazinin A,4TMS,isomer #2	CO/C(=N\CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)S[Si](C)(C)C	2870.8	Semi standard non polar	33892256
Niazinin A,4TMS,isomer #2	CO/C(=N\CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)S[Si](C)(C)C	2601.9	Standard non polar	33892256
Niazinin A,4TMS,isomer #2	CO/C(=N\CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)S[Si](C)(C)C	3234.4	Standard polar	33892256
Niazinin A,4TBDMS,isomer #1	COC(=S)N(CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3730.7	Semi standard non polar	33892256
Niazinin A,4TBDMS,isomer #1	COC(=S)N(CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3273.5	Standard non polar	33892256
Niazinin A,4TBDMS,isomer #1	COC(=S)N(CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3537.6	Standard polar	33892256
Niazinin A,4TBDMS,isomer #2	CO/C(=N\CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1)S[Si](C)(C)C(C)(C)C	3642.3	Semi standard non polar	33892256
Niazinin A,4TBDMS,isomer #2	CO/C(=N\CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1)S[Si](C)(C)C(C)(C)C	3159.0	Standard non polar	33892256
Niazinin A,4TBDMS,isomer #2	CO/C(=N\CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1)S[Si](C)(C)C(C)(C)C	3547.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazinin A 10V, Positive-QTOF	splash10-000i-0000009000-ad2b6ffe51eed07e2613	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazinin A 20V, Positive-QTOF	splash10-000i-0000009000-ad2b6ffe51eed07e2613	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazinin A 40V, Positive-QTOF	splash10-000i-0000009000-ad2b6ffe51eed07e2613	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazinin A 10V, Negative-QTOF	splash10-000i-0000009000-65107fd677213bb592f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazinin A 20V, Negative-QTOF	splash10-000i-0000009000-65107fd677213bb592f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazinin A 40V, Negative-QTOF	splash10-000i-0000009000-65107fd677213bb592f6	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008630

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Niazinin A (HMDB0303173)

MOL for HMDB0303173 (Niazinin A)

3D MOL for HMDB0303173 (Niazinin A)

3D SDF for HMDB0303173 (Niazinin A)

3D-SDF for HMDB0303173 (Niazinin A)

PDB for HMDB0303173 (Niazinin A)

3D PDB for HMDB0303173 (Niazinin A)

SMILES for HMDB0303173 (Niazinin A)

INCHI for HMDB0303173 (Niazinin A)

Structure for HMDB0303173 (Niazinin A)

3D Structure for HMDB0303173 (Niazinin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra