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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:47:52 UTC

Update Date

2022-11-23 21:48:33 UTC

HMDB ID

HMDB0260204

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Betanine

Description

4-[2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indol-1-yl)ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on 4-[2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indol-1-yl)ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Betanine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Betanine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004191513512D          

 39 42  0  0  0  0            999 V2000
    4.9279    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6424    2.3479    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  9 27  2  0  0  0  0
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  7 29  1  0  0  0  0
 29 30  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

HMDB0260204
     RDKit          3D
(S-(R*,R*))-4-(2-(2-Carboxy-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydrox...
 65 68  0  0  0  0  0  0  0  0999 V2000
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   -4.8701    2.7769   -1.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9012   -0.4522    1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589   -1.1552    2.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -1.7222    2.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538   -1.9466    1.3042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988   -1.1133    1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4645    0.0074    2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  5  6  1  0
  6  7  1  0
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  6 10  1  0
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 39 65  1  0
M  END

  Mrv1533004191513512D          

 39 42  0  0  0  0            999 V2000
    4.9279    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 12 27  1  0  0  0  0
  9 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  7 29  1  0  0  0  0
 29 30  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260204

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(=NC(C2)C(O)=O)C(O)=O)C(C3)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)

> <INCHI_KEY>
CTMLKIKAUFEMLE-UHFFFAOYSA-N

> <FORMULA>
C24H26N2O13

> <MOLECULAR_WEIGHT>
550.473

> <EXACT_MASS>
550.143488905

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
53.02165436208586

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indol-1-yl)ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-1.4741221813378542

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.524085393891348

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.953347859884144

> <JCHEM_PKA_STRONGEST_BASIC>
2.2488332110015534

> <JCHEM_POLAR_SURFACE_AREA>
247.10999999999993

> <JCHEM_REFRACTIVITY>
127.73879999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl)ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260204
     RDKit          3D
(S-(R*,R*))-4-(2-(2-Carboxy-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydrox...
 65 68  0  0  0  0  0  0  0  0999 V2000
   -8.5346    1.2251    2.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1305    1.3451    1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8727    1.9947    0.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8439    0.7909    0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4036    0.8956   -0.5078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1706    0.3972   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3446    1.5169   -1.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237    1.2353   -2.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8701    2.7769   -1.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764   -0.3579    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9012   -0.4522    1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589   -1.1552    2.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -1.7222    2.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538   -1.9466    1.3042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988   -1.1133    1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940    0.2367    1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591    0.7601    0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348    2.1277    0.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376   -0.0643    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232    0.5564    0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    0.0123   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607    0.2615    0.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7733    1.4021    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6525    1.8839    1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3310    3.0217    1.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375    1.1980   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7888    2.3989   -1.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606    0.1990   -1.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3006    0.4065   -3.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574    0.4468   -1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8234   -0.3870   -2.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223   -1.4264    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838   -1.9385    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537   -3.3422    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383   -3.0514    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596   -2.5586   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530   -1.3626   -1.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046   -3.4764   -2.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0566    0.0760    1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8785    2.0938    0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4391   -0.2925   -1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7840    3.3618   -2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1911   -1.4194   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525    0.1478    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6829   -1.1756    3.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184   -2.2074    3.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391    0.8891    1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481    2.7083    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527   -1.0902   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0378    2.1990    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4192    1.1322    1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    2.0813    2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7882    3.6028    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6508    0.8308   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1185    2.1649   -2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063   -0.8387   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8526   -0.3236   -3.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822    1.5091   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540   -1.2594   -2.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378   -2.0857    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -4.0166    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245   -3.6895    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690   -3.9083    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714   -3.2321   -2.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4645    0.0074    2.7238 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  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 11 39  2  0
 39  4  1  0
 35 14  1  0
 33 15  1  0
 30 21  1  0
  3 40  1  0
  6 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 12 45  1  0
 13 46  1  0
 16 47  1  0
 18 48  1  0
 21 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 34 61  1  0
 34 62  1  0
 35 63  1  0
 38 64  1  0
 39 65  1  0
M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  O   UNK     0       9.199   6.693   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.865   5.923   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.865   4.383   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.531   3.613   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.198   1.303   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.744   5.553   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.287   6.698   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.189   8.162   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.696   8.483   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.171   9.947   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -1.141  11.092   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.365  10.771   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.841   9.307   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.396  11.916   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.920  13.381   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.902  11.596   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.678  10.267   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.154  11.732   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.708   9.123   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.483   4.177   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -3.483   1.509   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.865   1.303   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.865  -0.237   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.199   2.073   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.533   1.303   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.199   3.613   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.533   4.383   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   29                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   27                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   31                                                  
CONECT   12   11   13   27                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   17   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   12    9   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28    7   30                                                  
CONECT   30   29                                                            
CONECT   31   11   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34    5   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    3   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0260204
HETATM    1  O1  UNL     1      -8.535   1.225   2.242  1.00  0.00           O  
HETATM    2  C1  UNL     1      -8.130   1.345   1.062  1.00  0.00           C  
HETATM    3  O2  UNL     1      -8.873   1.995   0.091  1.00  0.00           O  
HETATM    4  C2  UNL     1      -6.844   0.791   0.683  1.00  0.00           C  
HETATM    5  N1  UNL     1      -6.404   0.896  -0.508  1.00  0.00           N  
HETATM    6  C3  UNL     1      -5.171   0.397  -0.979  1.00  0.00           C  
HETATM    7  C4  UNL     1      -4.345   1.517  -1.580  1.00  0.00           C  
HETATM    8  O3  UNL     1      -3.224   1.235  -2.042  1.00  0.00           O  
HETATM    9  O4  UNL     1      -4.870   2.777  -1.584  1.00  0.00           O  
HETATM   10  C5  UNL     1      -4.376  -0.358   0.012  1.00  0.00           C  
HETATM   11  C6  UNL     1      -4.901  -0.452   1.364  1.00  0.00           C  
HETATM   12  C7  UNL     1      -4.159  -1.155   2.399  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.028  -1.722   2.282  1.00  0.00           C  
HETATM   14  N2  UNL     1      -2.054  -1.947   1.304  1.00  0.00           N  
HETATM   15  C9  UNL     1      -0.899  -1.113   1.059  1.00  0.00           C  
HETATM   16  C10 UNL     1      -0.694   0.237   1.105  1.00  0.00           C  
HETATM   17  C11 UNL     1       0.559   0.760   0.817  1.00  0.00           C  
HETATM   18  O5  UNL     1       0.735   2.128   0.872  1.00  0.00           O  
HETATM   19  C12 UNL     1       1.638  -0.064   0.474  1.00  0.00           C  
HETATM   20  O6  UNL     1       2.823   0.556   0.210  1.00  0.00           O  
HETATM   21  C13 UNL     1       4.044   0.012  -0.149  1.00  0.00           C  
HETATM   22  O7  UNL     1       5.061   0.262   0.770  1.00  0.00           O  
HETATM   23  C14 UNL     1       5.773   1.402   0.414  1.00  0.00           C  
HETATM   24  C15 UNL     1       6.653   1.884   1.541  1.00  0.00           C  
HETATM   25  O8  UNL     1       7.331   3.022   1.112  1.00  0.00           O  
HETATM   26  C16 UNL     1       6.637   1.198  -0.792  1.00  0.00           C  
HETATM   27  O9  UNL     1       6.789   2.399  -1.479  1.00  0.00           O  
HETATM   28  C17 UNL     1       5.961   0.199  -1.721  1.00  0.00           C  
HETATM   29  O10 UNL     1       6.301   0.407  -3.042  1.00  0.00           O  
HETATM   30  C18 UNL     1       4.457   0.447  -1.560  1.00  0.00           C  
HETATM   31  O11 UNL     1       3.823  -0.387  -2.459  1.00  0.00           O  
HETATM   32  C19 UNL     1       1.422  -1.426   0.430  1.00  0.00           C  
HETATM   33  C20 UNL     1       0.184  -1.939   0.716  1.00  0.00           C  
HETATM   34  C21 UNL     1      -0.354  -3.342   0.778  1.00  0.00           C  
HETATM   35  C22 UNL     1      -1.838  -3.051   0.358  1.00  0.00           C  
HETATM   36  C23 UNL     1      -1.760  -2.559  -1.033  1.00  0.00           C  
HETATM   37  O12 UNL     1      -1.653  -1.363  -1.367  1.00  0.00           O  
HETATM   38  O13 UNL     1      -1.805  -3.476  -2.103  1.00  0.00           O  
HETATM   39  C24 UNL     1      -6.057   0.076   1.704  1.00  0.00           C  
HETATM   40  H1  UNL     1      -9.879   2.094   0.196  1.00  0.00           H  
HETATM   41  H2  UNL     1      -5.439  -0.293  -1.860  1.00  0.00           H  
HETATM   42  H3  UNL     1      -4.784   3.362  -2.396  1.00  0.00           H  
HETATM   43  H4  UNL     1      -4.191  -1.419  -0.388  1.00  0.00           H  
HETATM   44  H5  UNL     1      -3.352   0.148   0.044  1.00  0.00           H  
HETATM   45  H6  UNL     1      -4.683  -1.176   3.402  1.00  0.00           H  
HETATM   46  H7  UNL     1      -2.718  -2.207   3.309  1.00  0.00           H  
HETATM   47  H8  UNL     1      -1.539   0.889   1.384  1.00  0.00           H  
HETATM   48  H9  UNL     1      -0.048   2.708   1.119  1.00  0.00           H  
HETATM   49  H10 UNL     1       3.953  -1.090  -0.207  1.00  0.00           H  
HETATM   50  H11 UNL     1       5.038   2.199   0.210  1.00  0.00           H  
HETATM   51  H12 UNL     1       7.419   1.132   1.821  1.00  0.00           H  
HETATM   52  H13 UNL     1       6.060   2.081   2.452  1.00  0.00           H  
HETATM   53  H14 UNL     1       6.788   3.603   0.533  1.00  0.00           H  
HETATM   54  H15 UNL     1       7.651   0.831  -0.536  1.00  0.00           H  
HETATM   55  H16 UNL     1       7.118   2.165  -2.398  1.00  0.00           H  
HETATM   56  H17 UNL     1       6.206  -0.839  -1.465  1.00  0.00           H  
HETATM   57  H18 UNL     1       6.853  -0.324  -3.408  1.00  0.00           H  
HETATM   58  H19 UNL     1       4.282   1.509  -1.731  1.00  0.00           H  
HETATM   59  H20 UNL     1       4.254  -1.259  -2.532  1.00  0.00           H  
HETATM   60  H21 UNL     1       2.238  -2.086   0.169  1.00  0.00           H  
HETATM   61  H22 UNL     1       0.082  -4.017   0.054  1.00  0.00           H  
HETATM   62  H23 UNL     1      -0.425  -3.690   1.817  1.00  0.00           H  
HETATM   63  H24 UNL     1      -2.469  -3.908   0.533  1.00  0.00           H  
HETATM   64  H25 UNL     1      -2.171  -3.232  -2.999  1.00  0.00           H  
HETATM   65  H26 UNL     1      -6.464   0.007   2.724  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   40
CONECT    4    5    5   39
CONECT    5    6
CONECT    6    7   10   41
CONECT    7    8    8    9
CONECT    9   42
CONECT   10   11   43   44
CONECT   11   12   39   39
CONECT   12   13   13   45
CONECT   13   14   46
CONECT   14   15   35
CONECT   15   16   16   33
CONECT   16   17   47
CONECT   17   18   19   19
CONECT   18   48
CONECT   19   20   32
CONECT   20   21
CONECT   21   22   30   49
CONECT   22   23
CONECT   23   24   26   50
CONECT   24   25   51   52
CONECT   25   53
CONECT   26   27   28   54
CONECT   27   55
CONECT   28   29   30   56
CONECT   29   57
CONECT   30   31   58
CONECT   31   59
CONECT   32   33   33   60
CONECT   33   34
CONECT   34   35   61   62
CONECT   35   36   63
CONECT   36   37   37   38
CONECT   38   64
CONECT   39   65
END

HMDB0260204
     RDKit          3D
(S-(R*,R*))-4-(2-(2-Carboxy-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydrox...
 65 68  0  0  0  0  0  0  0  0999 V2000
   -8.5346    1.2251    2.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1305    1.3451    1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8727    1.9947    0.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8439    0.7909    0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4036    0.8956   -0.5078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1706    0.3972   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3446    1.5169   -1.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237    1.2353   -2.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8701    2.7769   -1.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764   -0.3579    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9012   -0.4522    1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589   -1.1552    2.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -1.7222    2.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538   -1.9466    1.3042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988   -1.1133    1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940    0.2367    1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591    0.7601    0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348    2.1277    0.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376   -0.0643    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232    0.5564    0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    0.0123   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607    0.2615    0.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7733    1.4021    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6525    1.8839    1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3310    3.0217    1.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375    1.1980   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7888    2.3989   -1.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606    0.1990   -1.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3006    0.4065   -3.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574    0.4468   -1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8234   -0.3870   -2.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223   -1.4264    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838   -1.9385    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537   -3.3422    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383   -3.0514    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596   -2.5586   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530   -1.3626   -1.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046   -3.4764   -2.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0566    0.0760    1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8785    2.0938    0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4391   -0.2925   -1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7840    3.3618   -2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1911   -1.4194   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525    0.1478    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6829   -1.1756    3.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184   -2.2074    3.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391    0.8891    1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481    2.7083    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527   -1.0902   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0378    2.1990    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4192    1.1322    1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    2.0813    2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7882    3.6028    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6508    0.8308   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1185    2.1649   -2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063   -0.8387   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8526   -0.3236   -3.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822    1.5091   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540   -1.2594   -2.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378   -2.0857    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -4.0166    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245   -3.6895    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690   -3.9083    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714   -3.2321   -2.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4645    0.0074    2.7238 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  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 11 39  2  0
 39  4  1  0
 35 14  1  0
 33 15  1  0
 30 21  1  0
  3 40  1  0
  6 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 12 45  1  0
 13 46  1  0
 16 47  1  0
 18 48  1  0
 21 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 34 61  1  0
 34 62  1  0
 35 63  1  0
 38 64  1  0
 39 65  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-[2-(2-Carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indol-1-yl)ethenyl]-2,3-dihydropyridine-2,6-dicarboxylate	Generator

Chemical Formula

C₂₄H₂₆N₂O₁₃

Average Molecular Weight

550.473

Monoisotopic Molecular Weight

550.143488905

IUPAC Name

4-[2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indol-1-yl)ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

Traditional Name

4-[2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl)ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(=NC(C2)C(O)=O)C(O)=O)C(C3)C(O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)

InChI Key

CTMLKIKAUFEMLE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Indolecarboxylic acid derivative
Indolecarboxylic acid
Hexose monosaccharide
O-glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
Dihydropyridinecarboxylic acid derivative
Tricarboxylic acid or derivatives
Indole or derivatives
Tertiary aliphatic/aromatic amine
1-hydroxy-2-unsubstituted benzenoid
Dihydropyridine
Aralkylamine
Monosaccharide
Hydropyridine
Oxane
Benzenoid
Secondary alcohol
Amino acid
Tertiary amine
Amino acid or derivatives
Ketimine
Acetal
Carboxylic acid derivative
Carboxylic acid
Allylamine
Enamine
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Hydrocarbon derivative
Amine
Organic oxide
Imine
Carbonyl group
Alcohol
Organic nitrogen compound
Primary alcohol
Organopnictogen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.38	ALOGPS
logP	-1.5	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.95	ChemAxon
pKa (Strongest Basic)	2.25	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	247.11 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	127.74 m³·mol⁻¹	ChemAxon
Polarizability	53.02 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	218.472	32859911
AllCCS	[M+H-H2O]+	217.129	32859911
AllCCS	[M+Na]+	220.022	32859911
AllCCS	[M+NH4]+	219.681	32859911
AllCCS	[M-H]-	212.775	32859911
AllCCS	[M+Na-2H]-	213.998	32859911
AllCCS	[M+HCOO]-	215.486	32859911
DeepCCS	[M+H]+	210.424	30932474
DeepCCS	[M-H]-	208.168	30932474
DeepCCS	[M-2H]-	241.409	30932474
DeepCCS	[M+Na]+	216.337	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S-(R,R))-4-(2-(2-Carboxy-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl)vinyl)-2,3-dihydropyridine-2,6-dicarboxylic acid	OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(=NC(C2)C(O)=O)C(O)=O)C(C3)C(O)=O)C(O)C(O)C1O	6640.5	Standard polar	33892256
(S-(R,R))-4-(2-(2-Carboxy-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl)vinyl)-2,3-dihydropyridine-2,6-dicarboxylic acid	OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(=NC(C2)C(O)=O)C(O)=O)C(C3)C(O)=O)C(O)C(O)C1O	4047.6	Standard non polar	33892256
(S-(R,R))-4-(2-(2-Carboxy-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl)vinyl)-2,3-dihydropyridine-2,6-dicarboxylic acid	OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(=NC(C2)C(O)=O)C(O)=O)C(C3)C(O)=O)C(O)C(O)C1O	5213.9	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 - Betanine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanine GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanine GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanine GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanine GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanine GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanine GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanine GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanine GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanine GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanine GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21172720

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73265364

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Betanine (HMDB0260204)

MOL for HMDB0260204 (Betanine)

3D MOL for HMDB0260204 (Betanine)

3D SDF for HMDB0260204 (Betanine)

3D-SDF for HMDB0260204 (Betanine)

PDB for HMDB0260204 (Betanine)

3D PDB for HMDB0260204 (Betanine)

SMILES for HMDB0260204 (Betanine)

INCHI for HMDB0260204 (Betanine)

Structure for HMDB0260204 (Betanine)

3D Structure for HMDB0260204 (Betanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

NMR Spectra