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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:28 UTC

Update Date

2022-03-07 02:53:30 UTC

HMDB ID

HMDB0032885

Secondary Accession Numbers

HMDB32885

Metabolite Identification

Common Name

Amaranth

Description

Amaranthus, collectively known as amaranth, is a cosmopolitan genus of annual or short-lived perennial plants. Catkin-like cymes of densely packed flowers are borne in summer or autumn. Approximately 60 species are recognized, with inflorescences and foliage ranging from purple and red to green or gold. Members of this genus share many characteristics and uses with members of the closely related genus Celosia. Several species are raised for amaranth "grain" in Asia and the Americas. Its seeds are a good source of protein. Compared to other grains, amaranth is unusually rich in the essential amino acid lysine. Common grains such as wheat and corn are comparatively rich in amino acids that amaranth lacks; thus, amaranth and other grains can complement each other.Cooked amaranth leaves are a good source of vitamin A, vitamin C, and folate; they are also a complementing source of other vitamins such as thiamine, niacin, and riboflavin, plus some dietary minerals including calcium, iron, potassium, zinc, copper, and manganese. Cooked amaranth grains are a complementing source of thiamine, niacin, riboflavin, and folate, and dietary minerals including calcium, iron, magnesium, phosphorus, zinc, copper, and manganese - comparable to common grains such as wheat germ, oats and others.Amaranth may be a promising source of protein to those who are gluten sensitive, because unlike the protein found in grains such as wheat and rye, its protein does not contain gluten. According to a 2007 report, amaranth compares well in nutrient content with gluten-free vegetarian options such as buckwheat, corn, millet, wild rice, oats and quinoa. (Wikipedia ).

Structure

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


  Mrv0541 05061306462D          

 35 38  0  0  0  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  5  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14  3  2  0  0  0  0
 15  4  2  0  0  0  0
 15 14  1  0  0  0  0
 16  7  2  0  0  0  0
 16 14  1  0  0  0  0
 17  8  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  2  0  0  0  0
 19 13  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 20  1  0  0  0  0
 33 12  1  0  0  0  0
 33 24  1  0  0  0  0
 33 25  2  0  0  0  0
 33 26  2  0  0  0  0
 34 17  1  0  0  0  0
 34 27  1  0  0  0  0
 34 28  2  0  0  0  0
 34 29  2  0  0  0  0
 35 18  1  0  0  0  0
 35 30  1  0  0  0  0
 35 31  2  0  0  0  0
 35 32  2  0  0  0  0
M  END

HMDB0032885
     RDKit          3D
Amaranth
 49 52  0  0  0  0  0  0  0  0999 V2000
   -6.3350   -2.8674    1.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9805   -3.3325    0.9161 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.3913   -4.1959    1.9946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1339   -4.2503   -0.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9218   -1.9428    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641   -2.0326    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770   -0.9323    0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949    0.2703    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827    1.3654   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008    1.2083    0.1858 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738    0.4626   -0.4409 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853    0.3662   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861    1.4471    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212    1.4367    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7623    0.3107    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4634    0.2192    0.9142 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.6544   -0.8997    1.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8967    1.5412    1.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3630   -0.0292   -0.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451   -0.7795   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8915   -1.9121   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859   -2.9703   -0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441   -2.9403   -1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -1.8191   -1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076   -0.7477   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671    2.5364   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299    3.6224   -0.7075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069    2.6587   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561    4.1426   -1.2641 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.6510    4.0133   -1.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8139    5.2371   -0.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    4.6350   -2.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2026    1.5697   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508    0.3741   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360   -0.7399    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9786   -4.0090   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1863   -2.9802    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -1.0395    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0759    2.3283    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5048    2.2765    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2456   -0.4269   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466   -1.8889   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   -3.8495   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649   -3.8007   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -1.7537   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465    3.6292   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0371    5.4721   -2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2683    1.6468   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4973   -0.6298    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  9 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
 28 33  2  0
 33 34  1  0
 34 35  2  0
 35  5  1  0
 34  8  1  0
 25 12  1  0
 25 20  1  0
  4 36  1  0
  6 37  1  0
  7 38  1  0
 13 39  1  0
 14 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 27 46  1  0
 32 47  1  0
 33 48  1  0
 35 49  1  0
M  END


  Mrv0541 05061306462D          

 35 38  0  0  0  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  5  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14  3  2  0  0  0  0
 15  4  2  0  0  0  0
 15 14  1  0  0  0  0
 16  7  2  0  0  0  0
 16 14  1  0  0  0  0
 17  8  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  2  0  0  0  0
 19 13  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 20  1  0  0  0  0
 33 12  1  0  0  0  0
 33 24  1  0  0  0  0
 33 25  2  0  0  0  0
 33 26  2  0  0  0  0
 34 17  1  0  0  0  0
 34 27  1  0  0  0  0
 34 28  2  0  0  0  0
 34 29  2  0  0  0  0
 35 18  1  0  0  0  0
 35 30  1  0  0  0  0
 35 31  2  0  0  0  0
 35 32  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032885

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)C2=CC=C(C=C2C=C1S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H14N2O10S3/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32)/b22-21+

> <INCHI_KEY>
IRPXADUBAQAOKL-QURGRASLSA-N

> <FORMULA>
C20H14N2O10S3

> <MOLECULAR_WEIGHT>
538.528

> <EXACT_MASS>
537.981056748

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
50.112240244528074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-4-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonic acid

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-1.9760086463481734

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-2.758381745878289

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.3529682202098483

> <JCHEM_PKA_STRONGEST_BASIC>
-1.138876220582738

> <JCHEM_POLAR_SURFACE_AREA>
208.05999999999997

> <JCHEM_REFRACTIVITY>
127.12579999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-4-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032885
     RDKit          3D
Amaranth
 49 52  0  0  0  0  0  0  0  0999 V2000
   -6.3350   -2.8674    1.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9805   -3.3325    0.9161 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.3913   -4.1959    1.9946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1339   -4.2503   -0.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9218   -1.9428    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641   -2.0326    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770   -0.9323    0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949    0.2703    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827    1.3654   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008    1.2083    0.1858 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738    0.4626   -0.4409 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853    0.3662   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861    1.4471    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212    1.4367    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7623    0.3107    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4634    0.2192    0.9142 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.6544   -0.8997    1.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8967    1.5412    1.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3630   -0.0292   -0.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451   -0.7795   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8915   -1.9121   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859   -2.9703   -0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441   -2.9403   -1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -1.8191   -1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076   -0.7477   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671    2.5364   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299    3.6224   -0.7075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069    2.6587   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561    4.1426   -1.2641 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.6510    4.0133   -1.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8139    5.2371   -0.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    4.6350   -2.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2026    1.5697   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508    0.3741   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360   -0.7399    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9786   -4.0090   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1863   -2.9802    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -1.0395    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0759    2.3283    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5048    2.2765    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2456   -0.4269   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466   -1.8889   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   -3.8495   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649   -3.8007   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -1.7537   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465    3.6292   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0371    5.4721   -2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2683    1.6468   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4973   -0.6298    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  9 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
 28 33  2  0
 33 34  1  0
 34 35  2  0
 35  5  1  0
 34  8  1  0
 25 12  1  0
 25 20  1  0
  4 36  1  0
  6 37  1  0
  7 38  1  0
 13 39  1  0
 14 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 27 46  1  0
 32 47  1  0
 33 48  1  0
 35 49  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       8.002   4.620   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       9.336   3.850   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      16.004  -1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      15.441   0.564   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.901  -2.104   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002  12.320   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.542  10.780   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.462  10.780   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.898   0.564   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.438  -2.104   0.000  0.00  0.00           O+0
HETATM   33  S   UNK     0      14.671  -0.770   0.000  0.00  0.00           S+0
HETATM   34  S   UNK     0       8.002  10.780   0.000  0.00  0.00           S+0
HETATM   35  S   UNK     0       6.668  -0.770   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   14                                                       
CONECT    4    2   15                                                       
CONECT    5    6   12                                                       
CONECT    6    5   13                                                       
CONECT    7    8   16                                                       
CONECT    8    7   17                                                       
CONECT    9   11   12                                                       
CONECT   10   11   18                                                       
CONECT   11    9   10   13                                                  
CONECT   12    5    9   33                                                  
CONECT   13    6   11   19                                                  
CONECT   14    3   15   16                                                  
CONECT   15    4   14   17                                                  
CONECT   16    7   14   21                                                  
CONECT   17    8   15   34                                                  
CONECT   18   10   20   35                                                  
CONECT   19   13   20   22                                                  
CONECT   20   18   19   23                                                  
CONECT   21   16   22                                                       
CONECT   22   19   21                                                       
CONECT   23   20                                                            
CONECT   24   33                                                            
CONECT   25   33                                                            
CONECT   26   33                                                            
CONECT   27   34                                                            
CONECT   28   34                                                            
CONECT   29   34                                                            
CONECT   30   35                                                            
CONECT   31   35                                                            
CONECT   32   35                                                            
CONECT   33   12   24   25   26                                             
CONECT   34   17   27   28   29                                             
CONECT   35   18   30   31   32                                             
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0032885
HETATM    1  O1  UNL     1      -6.335  -2.867   1.376  1.00  0.00           O  
HETATM    2  S1  UNL     1      -4.981  -3.333   0.916  1.00  0.00           S  
HETATM    3  O2  UNL     1      -4.391  -4.196   1.995  1.00  0.00           O  
HETATM    4  O3  UNL     1      -5.134  -4.250  -0.468  1.00  0.00           O  
HETATM    5  C1  UNL     1      -3.922  -1.943   0.634  1.00  0.00           C  
HETATM    6  C2  UNL     1      -2.564  -2.033   0.845  1.00  0.00           C  
HETATM    7  C3  UNL     1      -1.777  -0.932   0.615  1.00  0.00           C  
HETATM    8  C4  UNL     1      -2.295   0.270   0.176  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.483   1.365  -0.050  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.101   1.208   0.186  1.00  0.00           N  
HETATM   11  N2  UNL     1       0.674   0.463  -0.441  1.00  0.00           N  
HETATM   12  C6  UNL     1       2.085   0.366  -0.126  1.00  0.00           C  
HETATM   13  C7  UNL     1       2.686   1.447   0.478  1.00  0.00           C  
HETATM   14  C8  UNL     1       4.021   1.437   0.810  1.00  0.00           C  
HETATM   15  C9  UNL     1       4.762   0.311   0.524  1.00  0.00           C  
HETATM   16  S2  UNL     1       6.463   0.219   0.914  1.00  0.00           S  
HETATM   17  O4  UNL     1       6.654  -0.900   1.893  1.00  0.00           O  
HETATM   18  O5  UNL     1       6.897   1.541   1.505  1.00  0.00           O  
HETATM   19  O6  UNL     1       7.363  -0.029  -0.496  1.00  0.00           O  
HETATM   20  C10 UNL     1       4.145  -0.780  -0.089  1.00  0.00           C  
HETATM   21  C11 UNL     1       4.891  -1.912  -0.376  1.00  0.00           C  
HETATM   22  C12 UNL     1       4.286  -2.970  -0.972  1.00  0.00           C  
HETATM   23  C13 UNL     1       2.944  -2.940  -1.297  1.00  0.00           C  
HETATM   24  C14 UNL     1       2.188  -1.819  -1.017  1.00  0.00           C  
HETATM   25  C15 UNL     1       2.808  -0.748  -0.412  1.00  0.00           C  
HETATM   26  C16 UNL     1      -2.067   2.536  -0.488  1.00  0.00           C  
HETATM   27  O7  UNL     1      -1.230   3.622  -0.707  1.00  0.00           O  
HETATM   28  C17 UNL     1      -3.407   2.659  -0.707  1.00  0.00           C  
HETATM   29  S3  UNL     1      -4.156   4.143  -1.264  1.00  0.00           S  
HETATM   30  O8  UNL     1      -5.651   4.013  -1.238  1.00  0.00           O  
HETATM   31  O9  UNL     1      -3.814   5.237  -0.264  1.00  0.00           O  
HETATM   32  O10 UNL     1      -3.569   4.635  -2.740  1.00  0.00           O  
HETATM   33  C18 UNL     1      -4.203   1.570  -0.481  1.00  0.00           C  
HETATM   34  C19 UNL     1      -3.651   0.374  -0.040  1.00  0.00           C  
HETATM   35  C20 UNL     1      -4.436  -0.740   0.195  1.00  0.00           C  
HETATM   36  H1  UNL     1      -5.979  -4.009  -0.951  1.00  0.00           H  
HETATM   37  H2  UNL     1      -2.186  -2.980   1.187  1.00  0.00           H  
HETATM   38  H3  UNL     1      -0.699  -1.040   0.794  1.00  0.00           H  
HETATM   39  H4  UNL     1       2.076   2.328   0.694  1.00  0.00           H  
HETATM   40  H5  UNL     1       4.505   2.276   1.284  1.00  0.00           H  
HETATM   41  H6  UNL     1       8.246  -0.427  -0.292  1.00  0.00           H  
HETATM   42  H7  UNL     1       5.947  -1.889  -0.101  1.00  0.00           H  
HETATM   43  H8  UNL     1       4.837  -3.849  -1.203  1.00  0.00           H  
HETATM   44  H9  UNL     1       2.465  -3.801  -1.779  1.00  0.00           H  
HETATM   45  H10 UNL     1       1.136  -1.754  -1.255  1.00  0.00           H  
HETATM   46  H11 UNL     1      -0.246   3.629  -0.576  1.00  0.00           H  
HETATM   47  H12 UNL     1      -3.037   5.472  -2.703  1.00  0.00           H  
HETATM   48  H13 UNL     1      -5.268   1.647  -0.650  1.00  0.00           H  
HETATM   49  H14 UNL     1      -5.497  -0.630   0.017  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   36
CONECT    5    6    6   35
CONECT    6    7   37
CONECT    7    8    8   38
CONECT    8    9   34
CONECT    9   10   26   26
CONECT   10   11   11
CONECT   11   12
CONECT   12   13   13   25
CONECT   13   14   39
CONECT   14   15   15   40
CONECT   15   16   20
CONECT   16   17   17   18   18
CONECT   16   19
CONECT   19   41
CONECT   20   21   21   25
CONECT   21   22   42
CONECT   22   23   23   43
CONECT   23   24   44
CONECT   24   25   25   45
CONECT   26   27   28
CONECT   27   46
CONECT   28   29   33   33
CONECT   29   30   30   31   31
CONECT   29   32
CONECT   32   47
CONECT   33   34   48
CONECT   34   35   35
CONECT   35   49
END

HMDB0032885
     RDKit          3D
Amaranth
 49 52  0  0  0  0  0  0  0  0999 V2000
   -6.3350   -2.8674    1.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9805   -3.3325    0.9161 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.3913   -4.1959    1.9946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1339   -4.2503   -0.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9218   -1.9428    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641   -2.0326    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770   -0.9323    0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949    0.2703    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827    1.3654   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008    1.2083    0.1858 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738    0.4626   -0.4409 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853    0.3662   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861    1.4471    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212    1.4367    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7623    0.3107    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4634    0.2192    0.9142 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.6544   -0.8997    1.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8967    1.5412    1.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3630   -0.0292   -0.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451   -0.7795   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8915   -1.9121   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859   -2.9703   -0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441   -2.9403   -1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -1.8191   -1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076   -0.7477   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671    2.5364   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299    3.6224   -0.7075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069    2.6587   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561    4.1426   -1.2641 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.6510    4.0133   -1.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8139    5.2371   -0.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    4.6350   -2.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2026    1.5697   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508    0.3741   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360   -0.7399    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9786   -4.0090   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1863   -2.9802    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -1.0395    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0759    2.3283    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5048    2.2765    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2456   -0.4269   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466   -1.8889   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   -3.8495   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649   -3.8007   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -1.7537   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465    3.6292   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0371    5.4721   -2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2683    1.6468   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4973   -0.6298    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  9 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
 28 33  2  0
 33 34  1  0
 34 35  2  0
 35  5  1  0
 34  8  1  0
 25 12  1  0
 25 20  1  0
  4 36  1  0
  6 37  1  0
  7 38  1  0
 13 39  1  0
 14 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 27 46  1  0
 32 47  1  0
 33 48  1  0
 35 49  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Hydroxy-4-[(4-sulfO-1-naphthalenyl)azo]-2,7-naphthalenedisulfonic acid, 9ci	HMDB
Amaranth R	HMDB
Amaranth S	HMDB
Bordeaux S	HMDB
C.I. 16185	HMDB
C.I. acid red 27, 8ci	HMDB
C.I. FOOD red 9	HMDB
e123	HMDB
FD And C red no. 2	HMDB
3-Hydroxy-4-[(e)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate	Generator
3-Hydroxy-4-[(e)-2-(4-sulphonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulphonate	Generator
3-Hydroxy-4-[(e)-2-(4-sulphonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulphonic acid	Generator

Chemical Formula

C₂₀H₁₄N₂O₁₀S₃

Average Molecular Weight

538.528

Monoisotopic Molecular Weight

537.981056748

IUPAC Name

3-hydroxy-4-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonic acid

Traditional Name

3-hydroxy-4-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonic acid

CAS Registry Number

642-59-1

SMILES

OC1=C(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)C2=CC=C(C=C2C=C1S(O)(=O)=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C20H14N2O10S3/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32)/b22-21+

InChI Key

IRPXADUBAQAOKL-QURGRASLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,1'-azonaphthalenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to the 1-position of a naphthalene ring system. Naphthalene is a compound made up of two fused benzene rings.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

1,1'-azonaphthalene
2-naphthalene sulfonate
1-naphthalene sulfonate
Naphthalene sulfonic acid or derivatives
2-naphthalene sulfonic acid or derivatives
1-naphthalene sulfonic acid or derivatives
Naphthalene sulfonate
2-naphthol
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Azo compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032885)
Cytoplasm (HMDB: HMDB0032885)

Source

Exogenous

Food

Food (HMDB: HMDB0032885)

Endogenous

Plant

Plant (HMDB: HMDB0032885)

Not Available

Nutrient (HMDB: HMDB0032885)

Industrial application

Dye (HMDB: HMDB0032885)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.028 g/L	ALOGPS
logP	-0.98	ALOGPS
logP	-2	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-3.4	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	208.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	127.13 m³·mol⁻¹	ChemAxon
Polarizability	50.11 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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-2H]-	235.405	30932474
DeepCCS	[M+Na]+	210.827	30932474
AllCCS	[M+H]+	211.1	32859911
AllCCS	[M+H-H2O]+	209.4	32859911
AllCCS	[M+NH4]+	212.7	32859911
AllCCS	[M+Na]+	213.1	32859911
AllCCS	[M-H]-	196.5	32859911
AllCCS	[M+Na-2H]-	196.4	32859911
AllCCS	[M+HCOO]-	196.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Amaranth	OC1=C(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)C2=CC=C(C=C2C=C1S(O)(=O)=O)S(O)(=O)=O	7554.3	Standard polar	33892256
Amaranth	OC1=C(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)C2=CC=C(C=C2C=C1S(O)(=O)=O)S(O)(=O)=O	2896.1	Standard non polar	33892256
Amaranth	OC1=C(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)C2=CC=C(C=C2C=C1S(O)(=O)=O)S(O)(=O)=O	5117.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Amaranth,1TMS,isomer #1	C[Si](C)(C)OC1=C(S(=O)(=O)O)C=C2C=C(S(=O)(=O)O)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	4951.7	Semi standard non polar	33892256
Amaranth,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)C(S(=O)(=O)O)=CC3=CC(S(=O)(=O)O)=CC=C23)C2=CC=CC=C12	4906.9	Semi standard non polar	33892256
Amaranth,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)C1=CC2=CC(S(=O)(=O)O)=CC=C2C(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)=C1O	4957.8	Semi standard non polar	33892256
Amaranth,1TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC=C2C(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C(O)C(S(=O)(=O)O)=CC2=C1	4877.9	Semi standard non polar	33892256
Amaranth,2TMS,isomer #1	C[Si](C)(C)OC1=C(S(=O)(=O)O[Si](C)(C)C)C=C2C=C(S(=O)(=O)O)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	4838.7	Semi standard non polar	33892256
Amaranth,2TMS,isomer #1	C[Si](C)(C)OC1=C(S(=O)(=O)O[Si](C)(C)C)C=C2C=C(S(=O)(=O)O)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	4523.6	Standard non polar	33892256
Amaranth,2TMS,isomer #2	C[Si](C)(C)OC1=C(S(=O)(=O)O)C=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	4700.5	Semi standard non polar	33892256
Amaranth,2TMS,isomer #2	C[Si](C)(C)OC1=C(S(=O)(=O)O)C=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	4495.8	Standard non polar	33892256
Amaranth,2TMS,isomer #3	C[Si](C)(C)OC1=C(S(=O)(=O)O)C=C2C=C(S(=O)(=O)O)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12	4720.3	Semi standard non polar	33892256
Amaranth,2TMS,isomer #3	C[Si](C)(C)OC1=C(S(=O)(=O)O)C=C2C=C(S(=O)(=O)O)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12	4508.8	Standard non polar	33892256
Amaranth,2TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC2=CC(S(=O)(=O)O)=CC=C2C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C3=CC=CC=C23)=C1O	4756.3	Semi standard non polar	33892256
Amaranth,2TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC2=CC(S(=O)(=O)O)=CC=C2C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C3=CC=CC=C23)=C1O	4526.6	Standard non polar	33892256
Amaranth,2TMS,isomer #5	C[Si](C)(C)OS(=O)(=O)C1=CC=C2C(/N=N/C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=CC=C34)=C(O)C(S(=O)(=O)O)=CC2=C1	4667.1	Semi standard non polar	33892256
Amaranth,2TMS,isomer #5	C[Si](C)(C)OS(=O)(=O)C1=CC=C2C(/N=N/C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=CC=C34)=C(O)C(S(=O)(=O)O)=CC2=C1	4514.3	Standard non polar	33892256
Amaranth,2TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)C1=CC=C2C(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C(O)C(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	4731.0	Semi standard non polar	33892256
Amaranth,2TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)C1=CC=C2C(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C(O)C(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	4503.6	Standard non polar	33892256
Amaranth,3TMS,isomer #1	C[Si](C)(C)OC1=C(S(=O)(=O)O[Si](C)(C)C)C=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	4612.8	Semi standard non polar	33892256
Amaranth,3TMS,isomer #1	C[Si](C)(C)OC1=C(S(=O)(=O)O[Si](C)(C)C)C=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	4637.2	Standard non polar	33892256
Amaranth,3TMS,isomer #2	C[Si](C)(C)OC1=C(S(=O)(=O)O[Si](C)(C)C)C=C2C=C(S(=O)(=O)O)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12	4632.7	Semi standard non polar	33892256
Amaranth,3TMS,isomer #2	C[Si](C)(C)OC1=C(S(=O)(=O)O[Si](C)(C)C)C=C2C=C(S(=O)(=O)O)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12	4658.0	Standard non polar	33892256
Amaranth,3TMS,isomer #3	C[Si](C)(C)OC1=C(S(=O)(=O)O)C=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12	4531.6	Semi standard non polar	33892256
Amaranth,3TMS,isomer #3	C[Si](C)(C)OC1=C(S(=O)(=O)O)C=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12	4637.9	Standard non polar	33892256
Amaranth,3TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC=C2C(/N=N/C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=CC=C34)=C(O)C(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	4535.2	Semi standard non polar	33892256
Amaranth,3TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC=C2C(/N=N/C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=CC=C34)=C(O)C(S(=O)(=O)O[Si](C)(C)C)=CC2=C1	4654.9	Standard non polar	33892256
Amaranth,4TMS,isomer #1	C[Si](C)(C)OC1=C(S(=O)(=O)O[Si](C)(C)C)C=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12	4486.3	Semi standard non polar	33892256
Amaranth,4TMS,isomer #1	C[Si](C)(C)OC1=C(S(=O)(=O)O[Si](C)(C)C)C=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12	4764.3	Standard non polar	33892256
Amaranth,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(S(=O)(=O)O)C=C2C=C(S(=O)(=O)O)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	5183.0	Semi standard non polar	33892256
Amaranth,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)C(S(=O)(=O)O)=CC3=CC(S(=O)(=O)O)=CC=C23)C2=CC=CC=C12	5134.0	Semi standard non polar	33892256
Amaranth,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC2=CC(S(=O)(=O)O)=CC=C2C(/N=N/C2=CC=C(S(=O)(=O)O)C3=CC=CC=C23)=C1O	5176.6	Semi standard non polar	33892256
Amaranth,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2C(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C(O)C(S(=O)(=O)O)=CC2=C1	5099.2	Semi standard non polar	33892256
Amaranth,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2C=C(S(=O)(=O)O)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	5275.7	Semi standard non polar	33892256
Amaranth,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2C=C(S(=O)(=O)O)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	5015.7	Standard non polar	33892256
Amaranth,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(S(=O)(=O)O)C=C2C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	5151.2	Semi standard non polar	33892256
Amaranth,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(S(=O)(=O)O)C=C2C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	4982.5	Standard non polar	33892256
Amaranth,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(S(=O)(=O)O)C=C2C=C(S(=O)(=O)O)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	5170.1	Semi standard non polar	33892256
Amaranth,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(S(=O)(=O)O)C=C2C=C(S(=O)(=O)O)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	4991.7	Standard non polar	33892256
Amaranth,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC2=CC(S(=O)(=O)O)=CC=C2C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C3=CC=CC=C23)=C1O	5212.1	Semi standard non polar	33892256
Amaranth,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC2=CC(S(=O)(=O)O)=CC=C2C(/N=N/C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C3=CC=CC=C23)=C1O	5047.7	Standard non polar	33892256
Amaranth,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2C(/N=N/C3=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=CC=CC=C34)=C(O)C(S(=O)(=O)O)=CC2=C1	5138.6	Semi standard non polar	33892256
Amaranth,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2C(/N=N/C3=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=CC=CC=C34)=C(O)C(S(=O)(=O)O)=CC2=C1	5022.3	Standard non polar	33892256
Amaranth,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2C(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C(O)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1	5176.6	Semi standard non polar	33892256
Amaranth,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2C(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C(O)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1	5032.1	Standard non polar	33892256
Amaranth,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	5244.2	Semi standard non polar	33892256
Amaranth,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	5405.7	Standard non polar	33892256
Amaranth,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2C=C(S(=O)(=O)O)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	5257.5	Semi standard non polar	33892256
Amaranth,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2C=C(S(=O)(=O)O)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	5418.2	Standard non polar	33892256
Amaranth,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(S(=O)(=O)O)C=C2C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	5187.0	Semi standard non polar	33892256
Amaranth,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(S(=O)(=O)O)C=C2C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	5390.1	Standard non polar	33892256
Amaranth,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2C(/N=N/C3=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=CC=CC=C34)=C(O)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1	5217.2	Semi standard non polar	33892256
Amaranth,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2C(/N=N/C3=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=CC=CC=C34)=C(O)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1	5457.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Amaranth GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abi-0192630000-17f8c82f944218592e21	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amaranth GC-MS (1 TMS) - 70eV, Positive	splash10-00di-2042290000-c59bda7f4f73b9457925	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amaranth GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amaranth GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amaranth GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amaranth GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amaranth GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amaranth GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amaranth GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amaranth GC-MS ("Amaranth,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Amaranth 10V, Negative-QTOF	splash10-000i-0022190000-55bdfbe7499b6f9aaedb	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amaranth 20V, Negative-QTOF	splash10-05tr-3175970000-5f0ee5004f2a80420e27	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amaranth 40V, Negative-QTOF	splash10-0083-2391000000-7fa0c11859c7fb4f2e54	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amaranth 10V, Negative-QTOF	splash10-000i-1000090000-230ab5e60e5c5329084f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amaranth 20V, Negative-QTOF	splash10-001r-7000190000-ec01f9ffc1ebfadb5f46	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amaranth 40V, Negative-QTOF	splash10-0059-8439200000-18da63d7dbf8ef27a976	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amaranth 10V, Positive-QTOF	splash10-0079-0001290000-fbbc131a46401e4108f4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amaranth 20V, Positive-QTOF	splash10-0a4i-0012930000-cacb2a64c53048caa40f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amaranth 40V, Positive-QTOF	splash10-004l-0559300000-ab882aef588e6ea8469a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amaranth 10V, Positive-QTOF	splash10-0079-0000190000-7791a626e1be6e9c5314	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amaranth 20V, Positive-QTOF	splash10-000i-0197480000-067a19802072fc2b8ca6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amaranth 40V, Positive-QTOF	splash10-0a70-0984100000-d9584389f4100a51b72e	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010867

KNApSAcK ID

C00000356

Chemspider ID

11200994

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Amaranth

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)

Download (PDF)

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Amaranth (HMDB0032885)

MOL for HMDB0032885 (Amaranth)

3D MOL for HMDB0032885 (Amaranth)

3D SDF for HMDB0032885 (Amaranth)

3D-SDF for HMDB0032885 (Amaranth)

PDB for HMDB0032885 (Amaranth)

3D PDB for HMDB0032885 (Amaranth)

SMILES for HMDB0032885 (Amaranth)

INCHI for HMDB0032885 (Amaranth)

Structure for HMDB0032885 (Amaranth)

3D Structure for HMDB0032885 (Amaranth)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra