NP-MRD: Showing NP-Card for 2-Decarboxybetanin (NP0083740)

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Record Information

Version

2.0

Created at

2022-04-29 04:41:35 UTC

Updated at

2022-04-29 04:41:36 UTC

NP-MRD ID

NP0083740

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-Decarboxybetanin

Description

(2S)-4-[(E)-2-(6-hydroxy-5-{[(2S,3R,4S,5S,6R)-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. 2-Decarboxybetanin is found in Spinacia oleracea . Based on a literature review very few articles have been published on (2S)-4-[(E)-2-(6-hydroxy-5-{[(2S,3R,4S,5S,6R)-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.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206412D          

 36 39  0  0  1  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  1  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  1  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
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -1.2054    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    4.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    4.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    5.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    4.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    5.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    5.5004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    5.3289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6112    5.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6424    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
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  3 35  1  0  0  0  0
 35 36  1  1  0  0  0
M  END

     RDKit          3D

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    0.3043   -2.5312   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
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 26 54  1  1
 27 55  1  0
M  END


  Mrv1652304292206412D          

 36 39  0  0  1  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  1  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  1  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
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5842    5.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    5.5004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    5.3289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.8662    6.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2135    0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.9279    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6424    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5  6  1  6  0  0  0
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  5 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0083740

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O)N(CC3)\C=C\C2=CC(=N[C@@H](C2)C(O)=O)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N2O11/c26-9-17-18(28)19(29)20(30)23(36-17)35-16-7-11-2-4-25(14(11)8-15(16)27)3-1-10-5-12(21(31)32)24-13(6-10)22(33)34/h1,3,5,7-8,13,17-20,23,26-30H,2,4,6,9H2,(H,31,32)(H,33,34)/b3-1+/t13-,17+,18+,19-,20+,23+/m0/s1

> <INCHI_KEY>
NKPOBGKIHKAVLR-FBJYTSLGSA-N

> <FORMULA>
C23H26N2O11

> <MOLECULAR_WEIGHT>
506.464

> <EXACT_MASS>
506.153659665

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
50.45222091505784

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-[(E)-2-(6-hydroxy-5-{[(2S,3R,4S,5S,6R)-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>
-0.22

> <JCHEM_LOGP>
-0.8738838807083475

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.132437343639233

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.343562205471159

> <JCHEM_PKA_STRONGEST_BASIC>
2.493304442383019

> <JCHEM_POLAR_SURFACE_AREA>
209.80999999999995

> <JCHEM_REFRACTIVITY>
121.90889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-[(E)-2-(6-hydroxy-5-{[(2S,3R,4S,5S,6R)-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

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         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      -2.250   5.874   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.726   7.338   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.232   7.658   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.708   9.123   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.215   9.443   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -7.245   8.299   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.690  10.908   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      -3.678  10.267   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -2.171   9.947   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.141  11.092   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.365  10.771   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.617  12.556   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.696   8.483   0.000  0.00  0.00           C+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       7.865   1.303   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.865  -0.237   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.199   2.073   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.533   1.303   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.199   3.613   0.000  0.00  0.00           C+0
HETATM   36  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   35                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   31                                                  
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                                                       
CONECT   12   11   13   27                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22   15                                                       
CONECT   27    9   12   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28    7   30                                                  
CONECT   30   29                                                            
CONECT   31    5   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33    3   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Value	Source
(2S)-4-[(e)-2-(6-Hydroxy-5-{[(2S,3R,4S,5S,6R)-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

C₂₃H₂₆N₂O₁₁

Average Mass

506.4640 Da

Monoisotopic Mass

506.15366 Da

IUPAC Name

(2S)-4-[(E)-2-(6-hydroxy-5-{[(2S,3R,4S,5S,6R)-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

(2S)-4-[(E)-2-(6-hydroxy-5-{[(2S,3R,4S,5S,6R)-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

OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O)N(CC3)\C=C\C2=CC(=N[C@@H](C2)C(O)=O)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C23H26N2O11/c26-9-17-18(28)19(29)20(30)23(36-17)35-16-7-11-2-4-25(14(11)8-15(16)27)3-1-10-5-12(21(31)32)24-13(6-10)22(33)34/h1,3,5,7-8,13,17-20,23,26-30H,2,4,6,9H2,(H,31,32)(H,33,34)/b3-1+/t13-,17+,18+,19-,20+,23+/m0/s1

InChI Key

NKPOBGKIHKAVLR-FBJYTSLGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Spinacia oleracea	Plant	KNApSAcK

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	-0.22	ALOGPS
logP	-0.87	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.34	ChemAxon
pKa (Strongest Basic)	2.49	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	209.81 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	121.91 m³·mol⁻¹	ChemAxon
Polarizability	50.45 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00052627

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101392394

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 2-Decarboxybetanin (NP0083740)

MOL for NP0083740 (2-Decarboxybetanin)

3D MOL for NP0083740 (2-Decarboxybetanin)

3D SDF for NP0083740 (2-Decarboxybetanin)

3D-SDF for NP0083740 (2-Decarboxybetanin)

PDB for NP0083740 (2-Decarboxybetanin)

3D PDB for NP0083740 (2-Decarboxybetanin)

SMILES for NP0083740 (2-Decarboxybetanin)

INCHI for NP0083740 (2-Decarboxybetanin)

Structure for NP0083740 (2-Decarboxybetanin)

3D Structure for NP0083740 (2-Decarboxybetanin)