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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:46:43 UTC

Update Date

2021-09-24 03:46:43 UTC

HMDB ID

HMDB0303678

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Niazimin A

Description

Niazimin A 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 Niazimin A.

Structure

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


  Mrv0541 02241207422D          

 27 28  0  0  0  0            999 V2000
   -2.3397    1.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397    0.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    0.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    1.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256    1.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -0.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256    2.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964    2.8205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455    2.7931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002    1.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720   -1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752   -2.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -2.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391   -2.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409   -1.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221   -3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107   -0.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018   -1.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968   -2.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196   -2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397   -3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471   -2.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683    2.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810    3.5085    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  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0303678
     RDKit          3D
Niazimin A
 52 53  0  0  0  0  0  0  0  0999 V2000
    6.4490    0.5301    2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418    0.5487    1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9788    0.8225   -0.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    0.0466   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6476   -0.9848   -0.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4594    0.3207   -1.9495 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586   -0.5099   -2.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014   -0.3394   -1.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528    0.7174   -2.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    0.9406   -1.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263    0.1159   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241    0.3699   -0.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -0.3151    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941   -0.8764   -0.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5204    0.0911   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750   -0.5823   -1.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950    0.6779    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4352    0.0002    0.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6503    0.6633    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9524   -0.0285    0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6008    1.8835    0.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569    0.5567    1.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414   -0.6512    2.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719    0.5643    1.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469    1.8812    1.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929   -0.9258   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848   -1.1696   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201   -0.4448    2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6778    1.3144    2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9095    0.7014    3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0407   -0.4558    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3185    1.2677    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823    1.1708   -2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263   -0.3439   -3.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556   -1.5805   -2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    1.4031   -3.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755    1.7586   -2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860   -1.1699    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579    0.8901   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216   -0.8035   -2.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4506    0.1157   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8999   -1.5223   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4374    1.7456    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3255   -0.4686   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6695    0.7103    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8725   -0.8496    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698    1.4221    2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0405   -1.3793    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780    0.1873    2.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964    2.1648    2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -1.6168    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753   -1.9866   -0.6803 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
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 11 26  1  0
 26 27  2  0
 27  8  1  0
 24 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
M  END


  Mrv0541 02241207422D          

 27 28  0  0  0  0            999 V2000
   -2.3397    1.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397    0.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    0.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    1.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256    1.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -0.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256    2.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964    2.8205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455    2.7931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002    1.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720   -1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752   -2.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -2.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391   -2.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409   -1.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221   -3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107   -0.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018   -1.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968   -2.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196   -2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397   -3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471   -2.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683    2.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810    3.5085    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  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303678

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)NCC1=CC=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO8/c1-4-24-18(23)19-9-12-5-7-13(8-6-12)27-17-15(22)14(21)16(10(2)25-17)26-11(3)20/h5-8,10,14-17,21-22H,4,9H2,1-3H3,(H,19,23)

> <INCHI_KEY>
VMTHKXYSTHHGCH-UHFFFAOYSA-N

> <FORMULA>
C18H25NO8

> <MOLECULAR_WEIGHT>
383.393

> <EXACT_MASS>
383.158016781

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.17944728313671

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.8103619076666662

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.667573750719846

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.252209716552459

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6916081753265075

> <JCHEM_POLAR_SURFACE_AREA>
123.55000000000001

> <JCHEM_REFRACTIVITY>
92.0805

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303678
     RDKit          3D
Niazimin A
 52 53  0  0  0  0  0  0  0  0999 V2000
    6.4490    0.5301    2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418    0.5487    1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9788    0.8225   -0.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    0.0466   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6476   -0.9848   -0.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4594    0.3207   -1.9495 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586   -0.5099   -2.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014   -0.3394   -1.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528    0.7174   -2.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    0.9406   -1.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263    0.1159   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241    0.3699   -0.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -0.3151    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941   -0.8764   -0.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5204    0.0911   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750   -0.5823   -1.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950    0.6779    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4352    0.0002    0.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6503    0.6633    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9524   -0.0285    0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6008    1.8835    0.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569    0.5567    1.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414   -0.6512    2.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719    0.5643    1.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469    1.8812    1.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929   -0.9258   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848   -1.1696   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201   -0.4448    2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6778    1.3144    2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9095    0.7014    3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0407   -0.4558    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3185    1.2677    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823    1.1708   -2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263   -0.3439   -3.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556   -1.5805   -2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    1.4031   -3.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755    1.7586   -2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860   -1.1699    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579    0.8901   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216   -0.8035   -2.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4506    0.1157   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8999   -1.5223   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4374    1.7456    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3255   -0.4686   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6695    0.7103    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8725   -0.8496    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698    1.4221    2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0405   -1.3793    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780    0.1873    2.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964    2.1648    2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -1.6168    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753   -1.9866   -0.6803 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
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 11 26  1  0
 26 27  2  0
 27  8  1  0
 24 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  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      -4.367   2.232   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.367   0.691   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.034  -0.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.704   0.691   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.704   2.232   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.034   3.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.034  -1.621   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.034   4.541   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.673   5.265   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.343   4.489   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.018   5.214   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.374   2.948   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.814  -2.563   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.007  -4.091   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.782  -5.021   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.633  -4.425   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.823  -2.902   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.402  -1.975   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.975  -6.549   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.207  -0.447   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.243  -2.304   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.861  -5.355   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.397  -5.242   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.367  -6.439   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.008  -3.827   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.554   5.214   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.325   6.549   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    8                                                  
CONECT    7    3   13                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   26                                                       
CONECT   12   10                                                            
CONECT   13    7   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   21                                                  
CONECT   18   13   17   20                                                  
CONECT   19   15                                                            
CONECT   20   18                                                            
CONECT   21   17                                                            
CONECT   22   16   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   11   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0303678
HETATM    1  C1  UNL     1       6.449   0.530   2.215  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.542   0.549   1.172  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.979   0.823  -0.080  1.00  0.00           O  
HETATM    4  C3  UNL     1       6.031   0.047  -0.683  1.00  0.00           C  
HETATM    5  O2  UNL     1       5.648  -0.985  -0.056  1.00  0.00           O  
HETATM    6  N1  UNL     1       5.459   0.321  -1.949  1.00  0.00           N  
HETATM    7  C4  UNL     1       4.459  -0.510  -2.573  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.101  -0.339  -1.990  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.353   0.717  -2.461  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.067   0.941  -1.964  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.526   0.116  -1.001  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.724   0.370  -0.547  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.482  -0.315   0.413  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.594  -0.876  -0.212  1.00  0.00           O  
HETATM   15  C10 UNL     1      -3.520   0.091  -0.590  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.575  -0.582  -1.441  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.195   0.678   0.611  1.00  0.00           C  
HETATM   18  O5  UNL     1      -5.435   0.000   0.822  1.00  0.00           O  
HETATM   19  C13 UNL     1      -6.650   0.663   0.701  1.00  0.00           C  
HETATM   20  C14 UNL     1      -7.952  -0.029   0.917  1.00  0.00           C  
HETATM   21  O6  UNL     1      -6.601   1.884   0.399  1.00  0.00           O  
HETATM   22  C15 UNL     1      -3.357   0.557   1.839  1.00  0.00           C  
HETATM   23  O7  UNL     1      -3.641  -0.651   2.491  1.00  0.00           O  
HETATM   24  C16 UNL     1      -1.872   0.564   1.577  1.00  0.00           C  
HETATM   25  O8  UNL     1      -1.447   1.881   1.399  1.00  0.00           O  
HETATM   26  C17 UNL     1       1.293  -0.926  -0.552  1.00  0.00           C  
HETATM   27  C18 UNL     1       2.585  -1.170  -1.036  1.00  0.00           C  
HETATM   28  H1  UNL     1       5.920  -0.445   2.200  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.678   1.314   2.010  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.909   0.701   3.221  1.00  0.00           H  
HETATM   31  H4  UNL     1       8.041  -0.456   1.183  1.00  0.00           H  
HETATM   32  H5  UNL     1       8.319   1.268   1.470  1.00  0.00           H  
HETATM   33  H6  UNL     1       5.782   1.171  -2.456  1.00  0.00           H  
HETATM   34  H7  UNL     1       4.426  -0.344  -3.669  1.00  0.00           H  
HETATM   35  H8  UNL     1       4.756  -1.581  -2.444  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.718   1.403  -3.217  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.476   1.759  -2.322  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.886  -1.170   0.782  1.00  0.00           H  
HETATM   39  H12 UNL     1      -3.058   0.890  -1.207  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.222  -0.803  -2.469  1.00  0.00           H  
HETATM   41  H14 UNL     1      -5.451   0.116  -1.542  1.00  0.00           H  
HETATM   42  H15 UNL     1      -4.900  -1.522  -0.960  1.00  0.00           H  
HETATM   43  H16 UNL     1      -4.437   1.746   0.356  1.00  0.00           H  
HETATM   44  H17 UNL     1      -8.326  -0.469  -0.047  1.00  0.00           H  
HETATM   45  H18 UNL     1      -8.670   0.710   1.287  1.00  0.00           H  
HETATM   46  H19 UNL     1      -7.873  -0.850   1.646  1.00  0.00           H  
HETATM   47  H20 UNL     1      -3.570   1.422   2.501  1.00  0.00           H  
HETATM   48  H21 UNL     1      -3.040  -1.379   2.143  1.00  0.00           H  
HETATM   49  H22 UNL     1      -1.378   0.187   2.495  1.00  0.00           H  
HETATM   50  H23 UNL     1      -0.796   2.165   2.108  1.00  0.00           H  
HETATM   51  H24 UNL     1       0.961  -1.617   0.191  1.00  0.00           H  
HETATM   52  H25 UNL     1       3.175  -1.987  -0.680  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   33
CONECT    7    8   34   35
CONECT    8    9    9   27
CONECT    9   10   36
CONECT   10   11   11   37
CONECT   11   12   26
CONECT   12   13
CONECT   13   14   24   38
CONECT   14   15
CONECT   15   16   17   39
CONECT   16   40   41   42
CONECT   17   18   22   43
CONECT   18   19
CONECT   19   20   21   21
CONECT   20   44   45   46
CONECT   22   23   24   47
CONECT   23   48
CONECT   24   25   49
CONECT   25   50
CONECT   26   27   27   51
CONECT   27   52
END

HMDB0303678
     RDKit          3D
Niazimin A
 52 53  0  0  0  0  0  0  0  0999 V2000
    6.4490    0.5301    2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418    0.5487    1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9788    0.8225   -0.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    0.0466   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6476   -0.9848   -0.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4594    0.3207   -1.9495 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586   -0.5099   -2.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014   -0.3394   -1.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528    0.7174   -2.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    0.9406   -1.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263    0.1159   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241    0.3699   -0.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -0.3151    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941   -0.8764   -0.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5204    0.0911   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750   -0.5823   -1.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950    0.6779    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4352    0.0002    0.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6503    0.6633    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9524   -0.0285    0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6008    1.8835    0.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569    0.5567    1.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414   -0.6512    2.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719    0.5643    1.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469    1.8812    1.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929   -0.9258   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848   -1.1696   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201   -0.4448    2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6778    1.3144    2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9095    0.7014    3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0407   -0.4558    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3185    1.2677    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823    1.1708   -2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263   -0.3439   -3.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556   -1.5805   -2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    1.4031   -3.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755    1.7586   -2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860   -1.1699    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579    0.8901   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216   -0.8035   -2.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4506    0.1157   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8999   -1.5223   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4374    1.7456    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3255   -0.4686   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6695    0.7103    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8725   -0.8496    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698    1.4221    2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0405   -1.3793    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780    0.1873    2.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964    2.1648    2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -1.6168    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753   -1.9866   -0.6803 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
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 11 26  1  0
 26 27  2  0
 27  8  1  0
 24 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl]ethoxycarboximidate	Generator

Chemical Formula

C₁₈H₂₅NO₈

Average Molecular Weight

383.393

Monoisotopic Molecular Weight

383.158016781

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCOC(=O)NCC1=CC=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C=C1

InChI Identifier

InChI=1S/C18H25NO8/c1-4-24-18(23)19-9-12-5-7-13(8-6-12)27-17-15(22)14(21)16(10(2)25-17)26-11(3)20/h5-8,10,14-17,21-22H,4,9H2,1-3H3,(H,19,23)

InChI Key

VMTHKXYSTHHGCH-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
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Phenol ether
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
1,2-diol
Carboxylic acid ester
Secondary alcohol
Acetal
Carboximidic acid derivative
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organic nitrogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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	0.87	ALOGPS
logP	0.81	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	123.55 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	92.08 m³·mol⁻¹	ChemAxon
Polarizability	39.18 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
AllCCS	[M+H]+	191.247	32859911
AllCCS	[M+H-H2O]+	188.742	32859911
AllCCS	[M+Na]+	194.211	32859911
AllCCS	[M+NH4]+	193.552	32859911
AllCCS	[M-H]-	188.327	32859911
AllCCS	[M+Na-2H]-	188.995	32859911
AllCCS	[M+HCOO]-	189.867	32859911
DeepCCS	[M+H]+	189.306	30932474
DeepCCS	[M-H]-	186.643	30932474
DeepCCS	[M-2H]-	221.548	30932474
DeepCCS	[M+Na]+	197.838	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Niazimin A,3TMS,isomer #1	CCOC(=O)N(CC1=CC=C(OC2OC(C)C(OC(C)=O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C	2859.3	Semi standard non polar	33892256
Niazimin A,3TMS,isomer #1	CCOC(=O)N(CC1=CC=C(OC2OC(C)C(OC(C)=O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C	2710.2	Standard non polar	33892256
Niazimin A,3TMS,isomer #1	CCOC(=O)N(CC1=CC=C(OC2OC(C)C(OC(C)=O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C	3340.3	Standard polar	33892256
Niazimin A,3TBDMS,isomer #1	CCOC(=O)N(CC1=CC=C(OC2OC(C)C(OC(C)=O)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	3509.6	Semi standard non polar	33892256
Niazimin A,3TBDMS,isomer #1	CCOC(=O)N(CC1=CC=C(OC2OC(C)C(OC(C)=O)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	3235.9	Standard non polar	33892256
Niazimin A,3TBDMS,isomer #1	CCOC(=O)N(CC1=CC=C(OC2OC(C)C(OC(C)=O)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	3591.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Niazimin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-059l-8579000000-a1577395e660bfea5b70	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Niazimin A GC-MS (2 TMS) - 70eV, Positive	splash10-03ec-9213760000-647e62fef96a917a844a	2017-10-06	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 - Niazimin A 10V, Positive-QTOF	splash10-0002-1918000000-37f4b9226bf6ce47aa3e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazimin A 20V, Positive-QTOF	splash10-00r2-0901000000-c0b2567c4822ad830c8d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazimin A 40V, Positive-QTOF	splash10-05fr-0910000000-f47b7fba762acd1746f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazimin A 10V, Negative-QTOF	splash10-000l-7619000000-4fd602386360d5602484	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazimin A 20V, Negative-QTOF	splash10-000f-9512000000-8fa3f43e922deda97d43	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazimin A 40V, Negative-QTOF	splash10-0abd-9700000000-58cd6eeaed3db9b3c2ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazimin A 10V, Positive-QTOF	splash10-001j-0349000000-6a84735e3ed07de6b495	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazimin A 20V, Positive-QTOF	splash10-0aos-0922000000-d001438cb1abcc549f53	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazimin A 40V, Positive-QTOF	splash10-0a4i-3910000000-650ddb2a5770b42245da	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazimin A 10V, Negative-QTOF	splash10-001i-1019000000-3820c6e5860a3d7e0e35	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazimin A 20V, Negative-QTOF	splash10-0a4i-9422000000-518317fbefd0aef5927c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazimin A 40V, Negative-QTOF	splash10-00di-2901000000-3280c7dce7ee205ca27b	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018024

KNApSAcK ID

C00057117

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

85115123

PDB ID

Not Available

ChEBI ID

169729

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 Niazimin A (HMDB0303678)

MOL for HMDB0303678 (Niazimin A)

3D MOL for HMDB0303678 (Niazimin A)

3D SDF for HMDB0303678 (Niazimin A)

3D-SDF for HMDB0303678 (Niazimin A)

PDB for HMDB0303678 (Niazimin A)

3D PDB for HMDB0303678 (Niazimin A)

SMILES for HMDB0303678 (Niazimin A)

INCHI for HMDB0303678 (Niazimin A)

Structure for HMDB0303678 (Niazimin A)

3D Structure for HMDB0303678 (Niazimin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra