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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:14 UTC

Update Date

2022-03-07 02:52:09 UTC

HMDB ID

HMDB0029407

Secondary Accession Numbers

HMDB29407

Metabolite Identification

Common Name

Betanidin

Description

Betanidin belongs to the class of organic compounds known as indolecarboxylic acids. Indolecarboxylic acids are compounds containing a carboxylic acid group linked to an indole. Betanidin has been detected, but not quantified in, root vegetables and swiss chards (Beta vulgaris ssp. cicla). This could make betanidin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Betanidin.

Structure

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


  Mrv0541 02241218442D          

 28 30  0  0  0  0            999 V2000
   -3.3400   -3.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -2.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378   -3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -2.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607   -1.6079    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1957   -3.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400   -1.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378   -1.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536   -1.5250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2057   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    1.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400    0.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178    1.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607    1.7729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    3.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    2.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 28  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  CHG  2   8  -1  14   1
M  END

HMDB0029407
     RDKit          3D
Betanidin
 44 46  0  0  0  0  0  0  0  0999 V2000
   -6.8578    0.6752    0.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7321    1.1854    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6046    2.3277    1.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512    0.5486    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487    1.0545    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    0.4119    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362    0.8424    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567    0.2139   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483    0.6035    0.2034 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.6840    0.0782   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810   -1.1829   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698   -1.4596   -1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5812   -2.7112   -1.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2587   -0.4795   -1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5561   -0.8293   -1.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727    0.7610   -0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    1.0348   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374    2.2477    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177    1.6828    1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520    1.0642    2.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319    0.6754    3.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    0.8867    2.6609 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.2438   -0.7124   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -1.1171   -1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891   -2.6146   -1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5181   -3.2234   -0.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832   -3.3035   -1.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6528   -0.6146   -0.2961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0521    3.1080    1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538    1.9523    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572    1.6756    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195   -0.6267   -0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974   -1.9338   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470   -3.3984   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781   -0.1335   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7180    1.5180   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959    2.8654   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016    2.8091    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253    2.4353    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719   -0.4152   -1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -1.5596   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8288   -0.8493   -2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606   -4.3210   -2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5524   -1.1722   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  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
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28  4  1  0
 19  9  1  0
 17 10  1  0
  3 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 11 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 27 43  1  0
 28 44  1  0
M  CHG  2   9   1  22  -1
M  END


  Mrv0541 02241218442D          

 28 30  0  0  0  0            999 V2000
   -3.3400   -3.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -2.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378   -3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -2.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607   -1.6079    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1957   -3.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400   -1.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378   -1.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536   -1.5250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2057   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    1.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400    0.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178    1.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607    1.7729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    3.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    2.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 28  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  CHG  2   8  -1  14   1
M  END
> <DATABASE_ID>
HMDB0029407

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1C\C(=C/C=[N+]2\C(CC3=CC(O)=C(O)C=C23)C([O-])=O)C=C(N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H5,21,22,23,24,25,26,27,28)

> <INCHI_KEY>
XHJKHSXHWJCBLX-UHFFFAOYSA-N

> <FORMULA>
C18H16N2O8

> <MOLECULAR_WEIGHT>
388.3282

> <EXACT_MASS>
388.090665498

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
37.49443411876387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
-2.84317145501254

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.1406626467884036

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.548146366499302

> <JCHEM_PKA_STRONGEST_BASIC>
0.05647266614485513

> <JCHEM_POLAR_SURFACE_AREA>
170.23

> <JCHEM_REFRACTIVITY>
117.56139999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029407
     RDKit          3D
Betanidin
 44 46  0  0  0  0  0  0  0  0999 V2000
   -6.8578    0.6752    0.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7321    1.1854    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6046    2.3277    1.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512    0.5486    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487    1.0545    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    0.4119    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362    0.8424    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567    0.2139   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483    0.6035    0.2034 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.6840    0.0782   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810   -1.1829   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698   -1.4596   -1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5812   -2.7112   -1.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2587   -0.4795   -1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5561   -0.8293   -1.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727    0.7610   -0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    1.0348   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374    2.2477    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177    1.6828    1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520    1.0642    2.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319    0.6754    3.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    0.8867    2.6609 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.2438   -0.7124   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -1.1171   -1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891   -2.6146   -1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5181   -3.2234   -0.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832   -3.3035   -1.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6528   -0.6146   -0.2961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0521    3.1080    1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538    1.9523    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572    1.6756    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195   -0.6267   -0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974   -1.9338   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470   -3.3984   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781   -0.1335   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7180    1.5180   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959    2.8654   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016    2.8091    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253    2.4353    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719   -0.4152   -1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -1.5596   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8288   -0.8493   -2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606   -4.3210   -2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5524   -1.1722   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  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
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28  4  1  0
 19  9  1  0
 17 10  1  0
  3 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 11 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 27 43  1  0
 28 44  1  0
M  CHG  2   9   1  22  -1
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  O   UNK     0      -6.235  -5.619   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.849  -4.848   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.617  -5.619   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.232  -4.848   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.847  -5.311   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.076  -4.079   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.616  -4.079   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.540  -3.001   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       2.232  -5.619   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -6.235  -2.538   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.849  -3.309   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.617  -2.538   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.232  -3.309   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.847  -2.847   0.000  0.00  0.00           N+1
HETATM   15  C   UNK     0      -0.384  -1.308   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.153  -1.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.616   0.384   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.155   0.692   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.617   2.232   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.156   2.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.235   1.308   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.539   1.616   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.153   3.001   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.540   3.309   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0       0.539   5.619   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.076   4.233   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.463   3.925   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.619   3.925   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10   11                                                            
CONECT   11    2   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13    4   12   14                                                  
CONECT   14    6   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   19   23                                                       
CONECT   25   26                                                            
CONECT   26   23   25   27                                                  
CONECT   27   26                                                            
CONECT   28   20                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0029407
HETATM    1  O1  UNL     1      -6.858   0.675   0.810  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.732   1.185   1.033  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.605   2.328   1.789  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.551   0.549   0.477  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.349   1.054   0.688  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.143   0.412   0.126  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.936   0.842   0.457  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.257   0.214  -0.094  1.00  0.00           C  
HETATM    9  N1  UNL     1       1.448   0.604   0.203  1.00  0.00           N1+
HETATM   10  C7  UNL     1       2.684   0.078  -0.262  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.981  -1.183  -0.767  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.270  -1.460  -1.153  1.00  0.00           C  
HETATM   13  O3  UNL     1       4.581  -2.711  -1.657  1.00  0.00           O  
HETATM   14  C10 UNL     1       5.259  -0.479  -1.035  1.00  0.00           C  
HETATM   15  O4  UNL     1       6.556  -0.829  -1.449  1.00  0.00           O  
HETATM   16  C11 UNL     1       4.973   0.761  -0.541  1.00  0.00           C  
HETATM   17  C12 UNL     1       3.677   1.035  -0.154  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.037   2.248   0.404  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.818   1.683   1.093  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.252   1.064   2.370  1.00  0.00           C  
HETATM   21  O5  UNL     1       1.432   0.675   3.242  1.00  0.00           O  
HETATM   22  O6  UNL     1       3.598   0.887   2.661  1.00  0.00           O1-
HETATM   23  C16 UNL     1      -2.244  -0.712  -0.808  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.627  -1.117  -1.168  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.689  -2.615  -1.124  1.00  0.00           C  
HETATM   26  O7  UNL     1      -4.518  -3.223  -0.425  1.00  0.00           O  
HETATM   27  O8  UNL     1      -2.783  -3.304  -1.895  1.00  0.00           O  
HETATM   28  N2  UNL     1      -4.653  -0.615  -0.296  1.00  0.00           N  
HETATM   29  H1  UNL     1      -5.052   3.108   1.456  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.254   1.952   1.283  1.00  0.00           H  
HETATM   31  H3  UNL     1      -0.857   1.676   1.149  1.00  0.00           H  
HETATM   32  H4  UNL     1       0.120  -0.627  -0.790  1.00  0.00           H  
HETATM   33  H5  UNL     1       2.197  -1.934  -0.851  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.847  -3.398  -1.731  1.00  0.00           H  
HETATM   35  H7  UNL     1       7.278  -0.133  -1.370  1.00  0.00           H  
HETATM   36  H8  UNL     1       5.718   1.518  -0.446  1.00  0.00           H  
HETATM   37  H9  UNL     1       2.696   2.865  -0.461  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.702   2.809   1.086  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.025   2.435   1.237  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.672  -0.415  -1.735  1.00  0.00           H  
HETATM   41  H13 UNL     1      -1.642  -1.560  -0.368  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.829  -0.849  -2.235  1.00  0.00           H  
HETATM   43  H15 UNL     1      -2.861  -4.321  -2.007  1.00  0.00           H  
HETATM   44  H16 UNL     1      -5.552  -1.172  -0.239  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   29
CONECT    4    5    5   28
CONECT    5    6   30
CONECT    6    7    7   23
CONECT    7    8   31
CONECT    8    9    9   32
CONECT    9   10   19
CONECT   10   11   11   17
CONECT   11   12   33
CONECT   12   13   14   14
CONECT   13   34
CONECT   14   15   16
CONECT   15   35
CONECT   16   17   17   36
CONECT   17   18
CONECT   18   19   37   38
CONECT   19   20   39
CONECT   20   21   21   22
CONECT   23   24   40   41
CONECT   24   25   28   42
CONECT   25   26   26   27
CONECT   27   43
CONECT   28   44
END

HMDB0029407
     RDKit          3D
Betanidin
 44 46  0  0  0  0  0  0  0  0999 V2000
   -6.8578    0.6752    0.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7321    1.1854    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6046    2.3277    1.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512    0.5486    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487    1.0545    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    0.4119    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362    0.8424    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567    0.2139   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483    0.6035    0.2034 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.6840    0.0782   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810   -1.1829   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698   -1.4596   -1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5812   -2.7112   -1.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2587   -0.4795   -1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5561   -0.8293   -1.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727    0.7610   -0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    1.0348   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374    2.2477    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177    1.6828    1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520    1.0642    2.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319    0.6754    3.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    0.8867    2.6609 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.2438   -0.7124   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -1.1171   -1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891   -2.6146   -1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5181   -3.2234   -0.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832   -3.3035   -1.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6528   -0.6146   -0.2961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0521    3.1080    1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538    1.9523    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572    1.6756    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195   -0.6267   -0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974   -1.9338   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470   -3.3984   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781   -0.1335   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7180    1.5180   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959    2.8654   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016    2.8091    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253    2.4353    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719   -0.4152   -1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -1.5596   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8288   -0.8493   -2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606   -4.3210   -2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5524   -1.1722   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  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
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28  4  1  0
 19  9  1  0
 17 10  1  0
  3 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 11 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 27 43  1  0
 28 44  1  0
M  CHG  2   9   1  22  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Carboxy-1-[(2,6-dicarboxy-2,3-dihydro-4(1H)-pyridinylidene)ethylidene]-2,3-dihydro-5,6-dihydroxy-1H-indolium hydroxide inner salt	HMDB
4-[2-[(2S)-2-Carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-(2S)-2,6-pyridinedicarboxylic acid	HMDB
Betanidine	HMDB
2-Carboxy-1-[2-(2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene)ethylidene]-6-hydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium-5-olic acid	Generator

Chemical Formula

C₁₈H₁₆N₂O₈

Average Molecular Weight

388.3282

Monoisotopic Molecular Weight

388.090665498

IUPAC Name

(1E)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate

Traditional Name

(1E)-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate

CAS Registry Number

2181-76-2

SMILES

OC(=O)C1C\C(=C/C=[N+]2\C(CC3=CC(O)=C(O)C=C23)C([O-])=O)C=C(N1)C(O)=O

InChI Identifier

InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H5,21,22,23,24,25,26,27,28)

InChI Key

XHJKHSXHWJCBLX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolecarboxylic acids. Indolecarboxylic acids are compounds containing a carboxylic acid group linked to an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolecarboxylic acids and derivatives

Direct Parent

Indolecarboxylic acids

Alternative Parents

Substituents

Indolecarboxylic acid
Alpha-amino acid
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Tetrahydropyridine
Hydropyridine
Benzenoid
Amino acid or derivatives
Carboxylic acid salt
Amino acid
Shiff base
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Enamine
Azacycle
Secondary amine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organopnictogen compound
Amine
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic salt
Organic nitrogen compound
Organic oxide
Organic zwitterion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029407)
Cytoplasm (HMDB: HMDB0029407)

Source

Endogenous

Endogenous (HMDB: HMDB0029407)

Exogenous

Exogenous (HMDB: HMDB0029407)

Food

Nut

Acorn (FooDB: FOOD00282)
Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Herbs and Spices (FooDB: FOOD00866)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.052 g/L	ALOGPS
logP	0.49	ALOGPS
logP	-2.8	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	1.55	ChemAxon
pKa (Strongest Basic)	0.056	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	117.56 m³·mol⁻¹	ChemAxon
Polarizability	37.49 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	188.902	31661259
DarkChem	[M-H]-	184.199	31661259
DeepCCS	[M-2H]-	221.678	30932474
DeepCCS	[M+Na]+	197.691	30932474
AllCCS	[M+H]+	186.0	32859911
AllCCS	[M+H-H2O]+	183.4	32859911
AllCCS	[M+NH4]+	188.4	32859911
AllCCS	[M+Na]+	189.0	32859911
AllCCS	[M-H]-	184.5	32859911
AllCCS	[M+Na-2H]-	184.1	32859911
AllCCS	[M+HCOO]-	183.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.51 minutes	32390414
Predicted by Siyang on May 30, 2022	12.2383 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.11 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	166.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1567.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	219.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	91.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	150.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	73.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	410.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	406.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	295.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	765.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	348.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1401.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	279.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	247.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	604.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	209.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	335.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Betanidin	OC(=O)C1C\C(=C/C=[N+]2\C(CC3=CC(O)=C(O)C=C23)C([O-])=O)C=C(N1)C(O)=O	5820.9	Standard polar	33892256
Betanidin	OC(=O)C1C\C(=C/C=[N+]2\C(CC3=CC(O)=C(O)C=C23)C([O-])=O)C=C(N1)C(O)=O	2829.1	Standard non polar	33892256
Betanidin	OC(=O)C1C\C(=C/C=[N+]2\C(CC3=CC(O)=C(O)C=C23)C([O-])=O)C=C(N1)C(O)=O	4086.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Betanidin,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	3726.1	Semi standard non polar	33892256
Betanidin,1TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C=C1O)/[N+](=C/C=C1/C=C(C(=O)O)NC(C(=O)O)C1)C(C(=O)[O-])C2	3719.2	Semi standard non polar	33892256
Betanidin,1TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C=C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	3705.3	Semi standard non polar	33892256
Betanidin,1TMS,isomer #4	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	3710.2	Semi standard non polar	33892256
Betanidin,1TMS,isomer #5	C[Si](C)(C)N1C(C(=O)O)=C/C(=C/C=[N+]2/C3=CC(O)=C(O)C=C3CC2C(=O)[O-])CC1C(=O)O	3730.2	Semi standard non polar	33892256
Betanidin,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C)=C(O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	3625.2	Semi standard non polar	33892256
Betanidin,2TMS,isomer #10	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C	3610.9	Semi standard non polar	33892256
Betanidin,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(O[Si](C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	3648.0	Semi standard non polar	33892256
Betanidin,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1	3604.0	Semi standard non polar	33892256
Betanidin,2TMS,isomer #4	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C	3618.8	Semi standard non polar	33892256
Betanidin,2TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)/[N+](=C/C=C1/C=C(C(=O)O)NC(C(=O)O)C1)C(C(=O)[O-])C2	3678.1	Semi standard non polar	33892256
Betanidin,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	3621.7	Semi standard non polar	33892256
Betanidin,2TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C=C1O)/[N+](=C/C=C1/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1)C(C(=O)[O-])C2	3667.7	Semi standard non polar	33892256
Betanidin,2TMS,isomer #8	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	3593.0	Semi standard non polar	33892256
Betanidin,2TMS,isomer #9	C[Si](C)(C)OC1=CC2=C(C=C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	3638.7	Semi standard non polar	33892256
Betanidin,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	3618.4	Semi standard non polar	33892256
Betanidin,3TMS,isomer #10	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C	3559.9	Semi standard non polar	33892256
Betanidin,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1	3564.7	Semi standard non polar	33892256
Betanidin,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C)=C(O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C	3558.7	Semi standard non polar	33892256
Betanidin,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1	3581.6	Semi standard non polar	33892256
Betanidin,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(O[Si](C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C	3595.7	Semi standard non polar	33892256
Betanidin,3TMS,isomer #6	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3523.7	Semi standard non polar	33892256
Betanidin,3TMS,isomer #7	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	3604.7	Semi standard non polar	33892256
Betanidin,3TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)/[N+](=C/C=C1/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1)C(C(=O)[O-])C2	3637.6	Semi standard non polar	33892256
Betanidin,3TMS,isomer #9	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C	3587.1	Semi standard non polar	33892256
Betanidin,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1	3602.5	Semi standard non polar	33892256
Betanidin,4TMS,isomer #2	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C	3578.4	Semi standard non polar	33892256
Betanidin,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3523.6	Semi standard non polar	33892256
Betanidin,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3554.5	Semi standard non polar	33892256
Betanidin,4TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C	3578.9	Semi standard non polar	33892256
Betanidin,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3561.0	Semi standard non polar	33892256
Betanidin,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3375.6	Standard non polar	33892256
Betanidin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	3997.8	Semi standard non polar	33892256
Betanidin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)/[N+](=C/C=C1/C=C(C(=O)O)NC(C(=O)O)C1)C(C(=O)[O-])C2	3984.4	Semi standard non polar	33892256
Betanidin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	3972.6	Semi standard non polar	33892256
Betanidin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	3976.8	Semi standard non polar	33892256
Betanidin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C(C(=O)O)=C/C(=C/C=[N+]2/C3=CC(O)=C(O)C=C3CC2C(=O)[O-])CC1C(=O)O	3989.8	Semi standard non polar	33892256
Betanidin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	4118.6	Semi standard non polar	33892256
Betanidin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C(C)(C)C	4102.6	Semi standard non polar	33892256
Betanidin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	4135.2	Semi standard non polar	33892256
Betanidin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C(C)(C)C)N1	4081.6	Semi standard non polar	33892256
Betanidin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	4102.3	Semi standard non polar	33892256
Betanidin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)/[N+](=C/C=C1/C=C(C(=O)O)NC(C(=O)O)C1)C(C(=O)[O-])C2	4139.9	Semi standard non polar	33892256
Betanidin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	4150.1	Semi standard non polar	33892256
Betanidin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)/[N+](=C/C=C1/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C1)C(C(=O)[O-])C2	4159.1	Semi standard non polar	33892256
Betanidin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	4126.4	Semi standard non polar	33892256
Betanidin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C1	4137.4	Semi standard non polar	33892256
Betanidin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	4271.5	Semi standard non polar	33892256
Betanidin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C(C)(C)C	4301.4	Semi standard non polar	33892256
Betanidin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C(C)(C)C)N1	4269.6	Semi standard non polar	33892256
Betanidin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	4292.6	Semi standard non polar	33892256
Betanidin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C(C)(C)C)N1	4273.0	Semi standard non polar	33892256
Betanidin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	4313.1	Semi standard non polar	33892256
Betanidin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4212.2	Semi standard non polar	33892256
Betanidin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	4299.0	Semi standard non polar	33892256
Betanidin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)/[N+](=C/C=C1/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C1)C(C(=O)[O-])C2	4332.7	Semi standard non polar	33892256
Betanidin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C(C)(C)C	4326.1	Semi standard non polar	33892256
Betanidin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C(C)(C)C)N1	4429.4	Semi standard non polar	33892256
Betanidin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	4478.3	Semi standard non polar	33892256
Betanidin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4422.2	Semi standard non polar	33892256
Betanidin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4438.9	Semi standard non polar	33892256
Betanidin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C(C)(C)C	4476.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Betanidin GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-0529000000-98c6e81df796a83a3537	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanidin GC-MS (4 TMS) - 70eV, Positive	splash10-03di-1010029000-479e626fd99b3735f067	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanidin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betanidin 10V, Positive-QTOF	splash10-000i-0009000000-b91a9c529d3347a781ce	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betanidin 20V, Positive-QTOF	splash10-000i-0009000000-ec73b129163a01309f4c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betanidin 40V, Positive-QTOF	splash10-0k9i-2159000000-2f858f695baf68b83735	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betanidin 10V, Negative-QTOF	splash10-000i-0009000000-cdfb7d8ee200de19c189	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betanidin 20V, Negative-QTOF	splash10-000i-0009000000-369357e0c87a1111991a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betanidin 40V, Negative-QTOF	splash10-000l-9306000000-22b14e3401a5e00d9fe9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betanidin 10V, Positive-QTOF	splash10-000g-0019000000-aa3b09cf5e2f35b37b43	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betanidin 20V, Positive-QTOF	splash10-0002-0098000000-2e4bfb6214ca39ded0b4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betanidin 40V, Positive-QTOF	splash10-006t-1792000000-f24c96eb8c4ecbf550c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betanidin 10V, Negative-QTOF	splash10-0006-0219000000-4753659b50d695a92025	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betanidin 20V, Negative-QTOF	splash10-00xs-0496000000-2615425b775f2213a5c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betanidin 40V, Negative-QTOF	splash10-006t-0492000000-eb956415a95f8c17aafa	2021-09-22	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

711

FooDB ID

FDB000501

KNApSAcK ID

Not Available

Chemspider ID

3678682

KEGG Compound ID

C08539

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4480714

PDB ID

Not Available

ChEBI ID

3079

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1809161

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Betanidin (HMDB0029407)

MOL for HMDB0029407 (Betanidin)

3D MOL for HMDB0029407 (Betanidin)

3D SDF for HMDB0029407 (Betanidin)

3D-SDF for HMDB0029407 (Betanidin)

PDB for HMDB0029407 (Betanidin)

3D PDB for HMDB0029407 (Betanidin)

SMILES for HMDB0029407 (Betanidin)

INCHI for HMDB0029407 (Betanidin)

Structure for HMDB0029407 (Betanidin)

3D Structure for HMDB0029407 (Betanidin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra