NP-MRD: Showing NP-Card for (-)-Brainic acid (NP0050431)

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Record Information

Version

2.0

Created at

2022-04-27 21:36:32 UTC

Updated at

2022-04-27 21:36:32 UTC

NP-MRD ID

NP0050431

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Brainic acid

Description

Brainic acid, also known as brainate, belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. (-)-Brainic acid is found in Brainea insignis, Struthiopteris amabilis, Struthiopteris niponica, Woodwardia orientalis and Woodwardia prolifera. Brainic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309272007462D          

 37 40  0  0  0  0            999 V2000
 2500.1296 2499.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.8444 2499.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.2760 2497.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.5612 2496.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.9907 2496.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.2760 2500.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7034 2499.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.1296 2498.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.8464 2502.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.2739 2502.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.2705 2501.6297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.2705 2498.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.5558 2497.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.5558 2497.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.8410 2496.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.2705 2496.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.5595 2501.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.8451 2502.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.1306 2501.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.1305 2500.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.8450 2500.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.5595 2500.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.2746 2499.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.5601 2499.1531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.5601 2498.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.2746 2497.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.9890 2498.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.9890 2499.1531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2497.2692 2500.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.5548 2500.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.5547 2499.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.2691 2499.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.6995 2500.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.4138 2500.3909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2499.4138 2499.5661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2497.9850 2499.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.9850 2500.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23  6  1  6  0  0  0
 28  7  1  6  0  0  0
 26  3  1  0  0  0  0
 24  2  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 12  1  0  0  0  0
 29 11  1  0  0  0  0
 17 10  1  0  0  0  0
 18  9  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 35  1  1  6  0  0  0
 37 29  2  0  0  0  0
 32 36  2  0  0  0  0
 34 20  1  6  0  0  0
M  END


  Mrv1652309272007462D          

 37 40  0  0  0  0            999 V2000
 2500.1296 2499.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.8444 2499.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.2760 2497.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.5612 2496.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.9907 2496.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.2760 2500.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7034 2499.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.1296 2498.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.8464 2502.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.2739 2502.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.2705 2501.6297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.2705 2498.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.5558 2497.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.5558 2497.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.8410 2496.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.2705 2496.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.5595 2501.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.8451 2502.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.1306 2501.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.1305 2500.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.8450 2500.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.5595 2500.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.2746 2499.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.5601 2499.1531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.5601 2498.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.2746 2497.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.9890 2498.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.9890 2499.1531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2497.2692 2500.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.5548 2500.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.5547 2499.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.2691 2499.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.6995 2500.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.4138 2500.3909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2499.4138 2499.5661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2497.9850 2499.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.9850 2500.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23  6  1  6  0  0  0
 28  7  1  6  0  0  0
 26  3  1  0  0  0  0
 24  2  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 12  1  0  0  0  0
 29 11  1  0  0  0  0
 17 10  1  0  0  0  0
 18  9  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 35  1  1  6  0  0  0
 37 29  2  0  0  0  0
 32 36  2  0  0  0  0
 34 20  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0050431

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1C=C(C[C@@H](OC(=O)[C@H]2[C@H](OC3=C(O)C=CC(\C=C\C(O)=O)=C23)C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H22O12/c26-13-4-2-11(7-15(13)28)22-20(19-10(3-6-18(30)31)1-5-14(27)23(19)37-22)25(35)36-17-9-12(24(33)34)8-16(29)21(17)32/h1-8,16-17,20-22,26-29,32H,9H2,(H,30,31)(H,33,34)/b6-3+/t16-,17-,20-,21-,22-/m1/s1

> <INCHI_KEY>
IJAGKEKOJGWANE-KCBWXHRDSA-N

> <FORMULA>
C25H22O12

> <MOLECULAR_WEIGHT>
514.439

> <EXACT_MASS>
514.111126148

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
47.49601404328513

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,5R)-5-[(2S,3R)-4-[(1E)-2-carboxyeth-1-en-1-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyloxy]-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
1.2948967439999994

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8068855534403427

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1860346706854927

> <JCHEM_PKA_STRONGEST_BASIC>
-3.378168540409777

> <JCHEM_POLAR_SURFACE_AREA>
211.27999999999997

> <JCHEM_REFRACTIVITY>
124.61219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,5R)-5-[(2S,3R)-4-[(1E)-2-carboxyeth-1-en-1-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyloxy]-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    4666.9094665.087   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    4668.2434665.856   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    4670.9154661.233   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4669.5814660.465   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    4672.2494660.465   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    4670.9154667.396   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    4673.5804665.856   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    4666.9094663.546   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    4668.2474672.018   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    4670.9114670.478   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    4661.5724669.709   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    4661.5724663.546   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    4660.2374662.774   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    4660.2374661.233   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    4658.9034660.465   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    4661.5724660.465   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0    4669.5784669.708   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    4668.2444670.478   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    4666.9114669.708   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    4666.9104668.168   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    4668.2444667.398   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    4669.5784668.168   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    4670.9124665.856   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    4669.5794665.086   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    4669.5794663.546   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    4670.9124662.776   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    4672.2464663.546   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    4672.2464665.086   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    4661.5694668.166   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    4660.2364667.396   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    4660.2354665.857   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    4661.5694665.086   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0    4664.2394668.166   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0    4665.5724667.396   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    4665.5724665.857   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    4662.9054665.857   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    4662.9054667.396   0.000  0.00  0.00           C+0
CONECT    1    2    8   35                                                  
CONECT    2    1   24                                                       
CONECT    3    4    5   26                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6   23                                                            
CONECT    7   28                                                            
CONECT    8    1                                                            
CONECT    9   18                                                            
CONECT   10   17                                                            
CONECT   11   29                                                            
CONECT   12   13   32                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   18   22   10                                                  
CONECT   18   17   19    9                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   34                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   24   28    6                                                  
CONECT   24   23   25    2                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27    3                                                  
CONECT   27   26   28                                                       
CONECT   28   23   27    7                                                  
CONECT   29   30   11   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   12   36                                                  
CONECT   33   34   37                                                       
CONECT   34   35   33   20                                                  
CONECT   35   34   36    1                                                  
CONECT   36   35   37   32                                                  
CONECT   37   36   33   29                                                  
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Value	Source
Brainate	Generator
(-)-trans-Brainic acid	PhytoBank
(-)-Brainic acid	PhytoBank

Chemical Formula

C₂₅H₂₂O₁₂

Average Mass

514.4390 Da

Monoisotopic Mass

514.11113 Da

IUPAC Name

(3R,4R,5R)-5-[(2S,3R)-4-[(1E)-2-carboxyeth-1-en-1-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyloxy]-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid

Traditional Name

(3R,4R,5R)-5-[(2S,3R)-4-[(1E)-2-carboxyeth-1-en-1-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyloxy]-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

O[C@@H]1C=C(C[C@@H](OC(=O)[C@H]2[C@H](OC3=C(O)C=CC(\C=C\C(O)=O)=C23)C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O

InChI Identifier

InChI=1S/C25H22O12/c26-13-4-2-11(7-15(13)28)22-20(19-10(3-6-18(30)31)1-5-14(27)23(19)37-22)25(35)36-17-9-12(24(33)34)8-16(29)21(17)32/h1-8,16-17,20-22,26-29,32H,9H2,(H,30,31)(H,33,34)/b6-3+/t16-,17-,20-,21-,22-/m1/s1

InChI Key

IJAGKEKOJGWANE-KCBWXHRDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Brainea insignis	Plant	KNApSAcK
Struthiopteris amabilis	-	KNApSAcK
Struthiopteris niponica	-	KNApSAcK
Woodwardia orientalis	Plant	KNApSAcK
Woodwardia prolifera	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Coumaric acid or derivatives
Coumaran
Tricarboxylic acid or derivatives
Styrene
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Cyclitol or derivatives
Monocyclic benzene moiety
Benzenoid
1,2-diol
Carboxylic acid ester
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Ether
Carbonyl group
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen 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	2.96	ALOGPS
logP	1.29	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	211.28 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	124.61 m³·mol⁻¹	ChemAxon
Polarizability	47.5 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

Not Available

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

10436502

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Brainic acid (NP0050431)

MOL for NP0050431 ((-)-Brainic acid)

3D MOL for NP0050431 ((-)-Brainic acid)

3D SDF for NP0050431 ((-)-Brainic acid)

3D-SDF for NP0050431 ((-)-Brainic acid)

PDB for NP0050431 ((-)-Brainic acid)

3D PDB for NP0050431 ((-)-Brainic acid)

SMILES for NP0050431 ((-)-Brainic acid)

INCHI for NP0050431 ((-)-Brainic acid)

Structure for NP0050431 ((-)-Brainic acid)

3D Structure for NP0050431 ((-)-Brainic acid)