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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:17:58 UTC

Update Date

2022-03-07 02:56:00 UTC

HMDB ID

HMDB0038952

Secondary Accession Numbers

HMDB38952

Metabolite Identification

Common Name

Niazicin

Description

Niazicin 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 Niazicin.

Structure

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


  Mrv1652308011918172D          

 26 27  0  0  0  0            999 V2000
10013.546210014.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10016.404110016.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.119310015.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10017.832510016.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10018.545710015.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.260910016.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.832510016.9866    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10012.120410013.6888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.690110014.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.120410016.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.690110016.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10015.690310015.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.975910016.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.261310015.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.261310014.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.975710014.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.690310014.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.118910016.1631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10011.404410015.7505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10011.404410014.9256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10012.118910014.5131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10012.833410014.9256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10012.833410015.7505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10009.975410015.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.260310016.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.976010014.9234    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
  4  7  2  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
M  END

HMDB0038952
     RDKit          3D
Niazicin
 49 50  0  0  0  0  0  0  0  0999 V2000
    8.4751    0.0060   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8414   -0.5758    0.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8855   -1.5723    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874   -3.1137    0.6492 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047   -1.2366    0.6771 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    0.1203    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523    0.1658    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    0.3003   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    0.3385   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    0.2470    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185    0.2818    0.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044    0.4099   -0.6798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1454    1.5866   -0.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269    1.4047    0.1527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9298    2.7761    0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3189    0.5514   -0.6206 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8518   -0.3833    0.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2137   -0.4761    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8059   -1.4442    1.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9467    0.3202   -0.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360   -0.2973   -1.6325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2752    0.4005   -2.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158   -0.7844   -0.9198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6757   -1.8246   -1.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    0.1097    1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625    0.0720    1.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1954    0.7681    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7275    0.4286   -0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9949   -0.8058   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127   -2.0052    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398    0.5966    1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736    0.6918   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373    0.3764   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    0.4470   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950    0.4871   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0806    0.9872    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1017    3.4619    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2755    3.1446   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7597    2.7639    1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0870    1.1625   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2839   -2.2370    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0085   -1.8610    2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5541   -0.9577    2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   -1.1662   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417    0.1721   -3.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605   -1.1695    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -2.6730   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    0.0381    2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -0.0337    2.7391 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
 21 23  1  0
 23 24  1  0
 10 25  1  0
 25 26  2  0
 26  7  1  0
 23 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  6
 14 36  1  1
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  6
 19 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  6
 22 45  1  0
 23 46  1  1
 24 47  1  0
 25 48  1  0
 26 49  1  0
M  END


  Mrv1652308011918172D          

 26 27  0  0  0  0            999 V2000
10013.546210014.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10016.404110016.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.119310015.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10017.832510016.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10018.545710015.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.260910016.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.832510016.9866    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10012.120410013.6888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.690110014.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.120410016.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.690110016.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10015.690310015.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.975910016.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.261310015.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.261310014.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.975710014.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.690310014.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.118910016.1631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10011.404410015.7505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10011.404410014.9256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10012.118910014.5131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10012.833410014.9256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10012.833410015.7505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10009.975410015.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.260310016.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.976010014.9234    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
  4  7  2  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
M  END
> <DATABASE_ID>
HMDB0038952

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO7S/c1-9-15(24-10(2)19)13(20)14(21)16(23-9)25-12-6-4-11(5-7-12)8-18-17(26)22-3/h4-7,9,13-16,20-21H,8H2,1-3H3,(H,18,26)/t9-,13-,14+,15-,16-/m0/s1

> <INCHI_KEY>
HMXLIRAHSHWREJ-QOYUQHOESA-N

> <FORMULA>
C17H23NO7S

> <MOLECULAR_WEIGHT>
385.43

> <EXACT_MASS>
385.119523259

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.3195597672015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
1.343423537333333

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.260584244434174

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.762312907595499

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6916081753265075

> <JCHEM_POLAR_SURFACE_AREA>
106.48000000000002

> <JCHEM_REFRACTIVITY>
95.32279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038952
     RDKit          3D
Niazicin
 49 50  0  0  0  0  0  0  0  0999 V2000
    8.4751    0.0060   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8414   -0.5758    0.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8855   -1.5723    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874   -3.1137    0.6492 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047   -1.2366    0.6771 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    0.1203    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523    0.1658    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    0.3003   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    0.3385   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    0.2470    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185    0.2818    0.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044    0.4099   -0.6798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1454    1.5866   -0.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269    1.4047    0.1527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9298    2.7761    0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3189    0.5514   -0.6206 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8518   -0.3833    0.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2137   -0.4761    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8059   -1.4442    1.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9467    0.3202   -0.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360   -0.2973   -1.6325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2752    0.4005   -2.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158   -0.7844   -0.9198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6757   -1.8246   -1.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    0.1097    1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625    0.0720    1.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1954    0.7681    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7275    0.4286   -0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9949   -0.8058   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127   -2.0052    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398    0.5966    1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736    0.6918   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373    0.3764   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    0.4470   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950    0.4871   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0806    0.9872    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1017    3.4619    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2755    3.1446   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7597    2.7639    1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0870    1.1625   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2839   -2.2370    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0085   -1.8610    2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5541   -0.9577    2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   -1.1662   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417    0.1721   -3.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605   -1.1695    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -2.6730   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    0.0381    2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -0.0337    2.7391 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
 21 23  1  0
 23 24  1  0
 10 25  1  0
 25 26  2  0
 26  7  1  0
 23 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  6
 14 36  1  1
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  6
 19 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  6
 22 45  1  0
 23 46  1  1
 24 47  1  0
 25 48  1  0
 26 49  1  0
M  END

HEADER    PROTEIN                                 01-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-AUG-19         0                                  
HETATM    1  O   UNK     0    8691.9538693.758   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8697.2888696.836   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    8698.6238696.066   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0    8699.9548696.836   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8701.2858696.066   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8702.6208696.836   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0    8699.9548698.375   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0    8689.2918692.219   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8686.6228693.758   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    8689.2918698.375   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8686.6228696.836   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8695.9558696.068   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8694.6228696.838   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8693.2888696.067   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8693.2888694.528   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8694.6218693.758   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8695.9558694.528   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8689.2898696.838   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8687.9558696.068   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8687.9558694.528   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8689.2898693.758   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8690.6228694.528   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8690.6228696.068   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0    8685.2878696.064   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8683.9538696.835   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0    8685.2898694.524   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                                                            
CONECT    9   20                                                            
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                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0038952
HETATM    1  C1  UNL     1       8.475   0.006  -0.178  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.841  -0.576   0.946  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.885  -1.572   0.762  1.00  0.00           C  
HETATM    4  S1  UNL     1       7.387  -3.114   0.649  1.00  0.00           S  
HETATM    5  N1  UNL     1       5.505  -1.237   0.677  1.00  0.00           N  
HETATM    6  C3  UNL     1       5.030   0.120   0.774  1.00  0.00           C  
HETATM    7  C4  UNL     1       3.552   0.166   0.652  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.932   0.300  -0.568  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.545   0.339  -0.636  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.743   0.247   0.476  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.619   0.282   0.438  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.404   0.410  -0.680  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.145   1.587  -0.549  1.00  0.00           O  
HETATM   14  C9  UNL     1      -3.327   1.405   0.153  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.930   2.776   0.378  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.319   0.551  -0.621  1.00  0.00           C  
HETATM   17  O4  UNL     1      -4.852  -0.383   0.308  1.00  0.00           O  
HETATM   18  C12 UNL     1      -6.214  -0.476   0.543  1.00  0.00           C  
HETATM   19  C13 UNL     1      -6.806  -1.444   1.509  1.00  0.00           C  
HETATM   20  O5  UNL     1      -6.947   0.320  -0.119  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.536  -0.297  -1.632  1.00  0.00           C  
HETATM   22  O6  UNL     1      -3.275   0.401  -2.788  1.00  0.00           O  
HETATM   23  C15 UNL     1      -2.316  -0.784  -0.920  1.00  0.00           C  
HETATM   24  O7  UNL     1      -1.676  -1.825  -1.554  1.00  0.00           O  
HETATM   25  C16 UNL     1       1.401   0.110   1.716  1.00  0.00           C  
HETATM   26  C17 UNL     1       2.763   0.072   1.784  1.00  0.00           C  
HETATM   27  H1  UNL     1       9.195   0.768   0.135  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.727   0.429  -0.874  1.00  0.00           H  
HETATM   29  H3  UNL     1       8.995  -0.806  -0.733  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.813  -2.005   0.539  1.00  0.00           H  
HETATM   31  H5  UNL     1       5.340   0.597   1.726  1.00  0.00           H  
HETATM   32  H6  UNL     1       5.474   0.692  -0.068  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.537   0.376  -1.479  1.00  0.00           H  
HETATM   34  H8  UNL     1       1.122   0.447  -1.639  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.795   0.487  -1.593  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.081   0.987   1.139  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.102   3.462   0.673  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.275   3.145  -0.627  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.760   2.764   1.105  1.00  0.00           H  
HETATM   40  H14 UNL     1      -5.087   1.163  -1.107  1.00  0.00           H  
HETATM   41  H15 UNL     1      -7.284  -2.237   0.893  1.00  0.00           H  
HETATM   42  H16 UNL     1      -6.009  -1.861   2.138  1.00  0.00           H  
HETATM   43  H17 UNL     1      -7.554  -0.958   2.163  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.174  -1.166  -1.903  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.442   0.172  -3.235  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.661  -1.169   0.084  1.00  0.00           H  
HETATM   47  H21 UNL     1      -1.703  -2.673  -1.052  1.00  0.00           H  
HETATM   48  H22 UNL     1       0.758   0.038   2.590  1.00  0.00           H  
HETATM   49  H23 UNL     1       3.269  -0.034   2.739  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   30
CONECT    6    7   31   32
CONECT    7    8    8   26
CONECT    8    9   33
CONECT    9   10   10   34
CONECT   10   11   25
CONECT   11   12
CONECT   12   13   23   35
CONECT   13   14
CONECT   14   15   16   36
CONECT   15   37   38   39
CONECT   16   17   21   40
CONECT   17   18
CONECT   18   19   20   20
CONECT   19   41   42   43
CONECT   21   22   23   44
CONECT   22   45
CONECT   23   24   46
CONECT   24   47
CONECT   25   26   26   48
CONECT   26   49
END

HMDB0038952
     RDKit          3D
Niazicin
 49 50  0  0  0  0  0  0  0  0999 V2000
    8.4751    0.0060   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8414   -0.5758    0.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8855   -1.5723    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874   -3.1137    0.6492 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047   -1.2366    0.6771 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    0.1203    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523    0.1658    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    0.3003   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    0.3385   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    0.2470    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185    0.2818    0.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044    0.4099   -0.6798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1454    1.5866   -0.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269    1.4047    0.1527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9298    2.7761    0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3189    0.5514   -0.6206 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8518   -0.3833    0.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2137   -0.4761    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8059   -1.4442    1.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9467    0.3202   -0.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360   -0.2973   -1.6325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2752    0.4005   -2.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158   -0.7844   -0.9198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6757   -1.8246   -1.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    0.1097    1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625    0.0720    1.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1954    0.7681    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7275    0.4286   -0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9949   -0.8058   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127   -2.0052    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398    0.5966    1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736    0.6918   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373    0.3764   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    0.4470   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950    0.4871   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0806    0.9872    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1017    3.4619    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2755    3.1446   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7597    2.7639    1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0870    1.1625   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2839   -2.2370    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0085   -1.8610    2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5541   -0.9577    2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   -1.1662   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417    0.1721   -3.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605   -1.1695    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -2.6730   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    0.0381    2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -0.0337    2.7391 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
 21 23  1  0
 23 24  1  0
 10 25  1  0
 25 26  2  0
 26  7  1  0
 23 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  6
 14 36  1  1
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  6
 19 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  6
 22 45  1  0
 23 46  1  1
 24 47  1  0
 25 48  1  0
 26 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,3R,4S,5R,6S)-4,5-Dihydroxy-6-[4-({[methoxy(sulfanyl)methylidene]amino}methyl)phenoxy]-2-methyloxan-3-yl acetic acid	HMDB
(2S,3R,4S,5R,6S)-4,5-Dihydroxy-6-[4-({[methoxy(sulphanyl)methylidene]amino}methyl)phenoxy]-2-methyloxan-3-yl acetate	HMDB
(2S,3R,4S,5R,6S)-4,5-Dihydroxy-6-[4-({[methoxy(sulphanyl)methylidene]amino}methyl)phenoxy]-2-methyloxan-3-yl acetic acid	HMDB
(e)-O-Methyl 4-[(4'-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
(e)-O-Methyl 4-[(4’-O-acetyl-α-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
(e)-O-Methyl-4-[(4'-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
(e)-O-Methyl-4-[(4’-O-acetyl-α-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
(Z)-O-Methyl 4-[(4'-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
(Z)-O-Methyl 4-[(4’-O-acetyl-α-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
(Z)-O-Methyl-4-[(4'-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
(Z)-O-Methyl-4-[(4’-O-acetyl-α-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
Niazicin a	HMDB
Niazicin b	HMDB
O-Methyl 4-[(4'-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
O-Methyl 4-[(4’-O-acetyl-α-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
O-Methyl-4-[(4'-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB
O-Methyl-4-[(4’-O-acetyl-α-L-rhamnosyloxy)benzyl]thiocarbamate	HMDB

Chemical Formula

C₁₇H₂₃NO₇S

Average Molecular Weight

385.43

Monoisotopic Molecular Weight

385.119523259

IUPAC Name

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

Traditional Name

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

CAS Registry Number

159768-74-8

SMILES

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

InChI Identifier

InChI=1S/C17H23NO7S/c1-9-15(24-10(2)19)13(20)14(21)16(23-9)25-12-6-4-11(5-7-12)8-18-17(26)22-3/h4-7,9,13-16,20-21H,8H2,1-3H3,(H,18,26)/t9-,13-,14+,15-,16-/m0/s1

InChI Key

HMXLIRAHSHWREJ-QOYUQHOESA-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
Phenoxy compound
Phenol ether
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Thiocarbamic acid ester
1,2-diol
Carboxylic acid ester
Secondary alcohol
Thiocarbamic acid derivative
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organosulfur compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0038952)

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	1262 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	1.15	ALOGPS
logP	1.34	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.76	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	106.48 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	95.32 m³·mol⁻¹	ChemAxon
Polarizability	39.32 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]+	187.177	30932474
DeepCCS	[M-H]-	184.781	30932474
DeepCCS	[M-2H]-	217.665	30932474
DeepCCS	[M+Na]+	193.169	30932474
AllCCS	[M+H]+	188.2	32859911
AllCCS	[M+H-H2O]+	185.9	32859911
AllCCS	[M+NH4]+	190.3	32859911
AllCCS	[M+Na]+	190.9	32859911
AllCCS	[M-H]-	188.2	32859911
AllCCS	[M+Na-2H]-	188.8	32859911
AllCCS	[M+HCOO]-	189.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.75 minutes	32390414
Predicted by Siyang on May 30, 2022	10.5636 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.11 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1349.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	197.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	113.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	53.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	277.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	324.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	451.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	715.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	349.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	987.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	211.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	242.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	344.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	305.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	98.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Niazicin	COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)C=C1	4933.4	Standard polar	33892256
Niazicin	COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)C=C1	2828.0	Standard non polar	33892256
Niazicin	COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)C=C1	3153.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Niazicin,1TMS,isomer #1	COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1	2851.9	Semi standard non polar	33892256
Niazicin,1TMS,isomer #2	COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1	2842.4	Semi standard non polar	33892256
Niazicin,1TMS,isomer #3	COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)C=C1)[Si](C)(C)C	2788.0	Semi standard non polar	33892256
Niazicin,2TMS,isomer #1	COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	2866.9	Semi standard non polar	33892256
Niazicin,2TMS,isomer #2	COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1)[Si](C)(C)C	2798.1	Semi standard non polar	33892256
Niazicin,2TMS,isomer #3	COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1)[Si](C)(C)C	2793.3	Semi standard non polar	33892256
Niazicin,3TMS,isomer #1	COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1)[Si](C)(C)C	2827.7	Semi standard non polar	33892256
Niazicin,3TMS,isomer #1	COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1)[Si](C)(C)C	2665.2	Standard non polar	33892256
Niazicin,1TBDMS,isomer #1	COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	3038.7	Semi standard non polar	33892256
Niazicin,1TBDMS,isomer #2	COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3039.7	Semi standard non polar	33892256
Niazicin,1TBDMS,isomer #3	COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)C=C1)[Si](C)(C)C(C)(C)C	3049.9	Semi standard non polar	33892256
Niazicin,2TBDMS,isomer #1	COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3218.8	Semi standard non polar	33892256
Niazicin,2TBDMS,isomer #2	COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1)[Si](C)(C)C(C)(C)C	3251.9	Semi standard non polar	33892256
Niazicin,2TBDMS,isomer #3	COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3251.4	Semi standard non polar	33892256
Niazicin,3TBDMS,isomer #1	COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3417.6	Semi standard non polar	33892256
Niazicin,3TBDMS,isomer #1	COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3181.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Niazicin 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 - Niazicin 10V, Positive-QTOF	splash10-0002-1906000000-ad661c0326abb8c6b1c3	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazicin 20V, Positive-QTOF	splash10-0aba-1900000000-6d7c52a48cee8ea9f723	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazicin 40V, Positive-QTOF	splash10-0a4i-1900000000-f5ee9b1bedf16f1011bb	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazicin 10V, Negative-QTOF	splash10-0lzd-3419000000-f81946fcfffeaf344427	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazicin 20V, Negative-QTOF	splash10-0901-4925000000-d881ac2f827a97a89adb	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazicin 40V, Negative-QTOF	splash10-0a5d-9700000000-9f357daeb3cb144bddfe	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazicin 10V, Positive-QTOF	splash10-000b-0905000000-77f65a387b0cb4ee1a28	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazicin 20V, Positive-QTOF	splash10-0a4i-0910000000-a9ec8f060764c2663174	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazicin 40V, Positive-QTOF	splash10-0a4i-1901000000-b9ad0701aea3d41c940e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazicin 10V, Negative-QTOF	splash10-001i-1019000000-cc5756e6829d62c9af00	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazicin 20V, Negative-QTOF	splash10-0a4i-9623000000-5d793a03624b99db314b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazicin 40V, Negative-QTOF	splash10-00di-3900000000-531c030518a4f2c8e96d	2021-09-24	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

FDB018432

KNApSAcK ID

C00057118

Chemspider ID

8244197

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10068657

PDB ID

Not Available

ChEBI ID

179523

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1873031

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 Niazicin (HMDB0038952)

MOL for HMDB0038952 (Niazicin)

3D MOL for HMDB0038952 (Niazicin)

3D SDF for HMDB0038952 (Niazicin)

3D-SDF for HMDB0038952 (Niazicin)

PDB for HMDB0038952 (Niazicin)

3D PDB for HMDB0038952 (Niazicin)

SMILES for HMDB0038952 (Niazicin)

INCHI for HMDB0038952 (Niazicin)

Structure for HMDB0038952 (Niazicin)

3D Structure for HMDB0038952 (Niazicin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra