NP-MRD: Showing NP-Card for Limonoate a-ring-lactone (NP0046573)

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Record Information

Version

2.0

Created at

2022-03-17 20:08:07 UTC

Updated at

2022-03-17 20:08:07 UTC

NP-MRD ID

NP0046573

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Limonoate a-ring-lactone

Description

Limonoate a-ring-lactone belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. Limonoate a-ring-lactone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533007131513382D          

 40 45  0  0  1  0            999 V2000
   -0.5470    1.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220    1.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090   -0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2323    0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326   -0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2747   -2.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -1.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564   -1.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756    1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -1.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2598   -0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824   -1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803   -0.1616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0496    0.9227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4540    1.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779   -0.2835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1628   -1.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9574   -1.4184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6581    0.8806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5058    1.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370   -0.7085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6063    0.3758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2019    0.1119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3846    0.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0800    1.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -2.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529   -2.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318    2.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501    2.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472   -0.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -1.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220    0.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1955    0.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279    0.6493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    1.7132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836   -0.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3619   -0.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4019    1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14  5  1  0  0  0  0
 15  9  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 10  1  0  0  0  0
 19 13  1  0  0  0  0
 20 21  1  1  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 15  1  0  0  0  0
 23  3  1  1  0  0  0
 23  7  1  0  0  0  0
 23 19  1  6  0  0  0
 24  4  1  6  0  0  0
 24 14  1  0  0  0  0
 24 16  1  0  0  0  0
 25 12  1  6  0  0  0
 25 14  1  0  0  0  0
 25 15  1  0  0  0  0
 25 17  1  0  0  0  0
 26 20  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 16  2  0  0  0  0
 28 18  2  0  0  0  0
 19 29  1  1  0  0  0
 30 21  2  0  0  0  0
 31 21  1  0  0  0  0
 32  8  1  0  0  0  0
 32 11  1  0  0  0  0
 33 12  1  0  0  0  0
 33 18  1  0  0  0  0
 34 17  1  0  0  0  0
 34 22  1  0  0  0  0
 35 20  1  0  0  0  0
 26 35  1  6  0  0  0
 14 36  1  1  0  0  0
 15 37  1  1  0  0  0
 17 38  1  1  0  0  0
 19 39  1  1  0  0  0
 20 40  1  6  0  0  0
M  END


  Mrv1533007131513382D          

 40 45  0  0  1  0            999 V2000
   -0.5470    1.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220    1.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090   -0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2323    0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326   -0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2747   -2.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -1.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564   -1.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756    1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -1.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2598   -0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824   -1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803   -0.1616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0496    0.9227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4540    1.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779   -0.2835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1628   -1.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9574   -1.4184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6581    0.8806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5058    1.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370   -0.7085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6063    0.3758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2019    0.1119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3846    0.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0800    1.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -2.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529   -2.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318    2.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501    2.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472   -0.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -1.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220    0.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1955    0.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279    0.6493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    1.7132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836   -0.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3619   -0.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4019    1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14  5  1  0  0  0  0
 15  9  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 10  1  0  0  0  0
 19 13  1  0  0  0  0
 20 21  1  1  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 15  1  0  0  0  0
 23  3  1  1  0  0  0
 23  7  1  0  0  0  0
 23 19  1  6  0  0  0
 24  4  1  6  0  0  0
 24 14  1  0  0  0  0
 24 16  1  0  0  0  0
 25 12  1  6  0  0  0
 25 14  1  0  0  0  0
 25 15  1  0  0  0  0
 25 17  1  0  0  0  0
 26 20  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 16  2  0  0  0  0
 28 18  2  0  0  0  0
 19 29  1  1  0  0  0
 30 21  2  0  0  0  0
 31 21  1  0  0  0  0
 32  8  1  0  0  0  0
 32 11  1  0  0  0  0
 33 12  1  0  0  0  0
 33 18  1  0  0  0  0
 34 17  1  0  0  0  0
 34 22  1  0  0  0  0
 35 20  1  0  0  0  0
 26 35  1  6  0  0  0
 14 36  1  1  0  0  0
 15 37  1  1  0  0  0
 17 38  1  1  0  0  0
 19 39  1  1  0  0  0
 20 40  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0046573

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](O)(C1=COC=C1)[C@]1(C)CC[C@]2([H])[C@@]34COC(=O)C[C@]3([H])OC(C)(C)[C@]4([H])CC(=O)[C@@]2(C)[C@]11O[C@]1([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O9/c1-22(2)15-9-16(27)24(4)14(25(15)12-33-18(28)10-17(25)34-22)5-7-23(3,19(29)13-6-8-32-11-13)26(24)20(35-26)21(30)31/h6,8,11,14-15,17,19-20,29H,5,7,9-10,12H2,1-4H3,(H,30,31)/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1

> <INCHI_KEY>
JQTDUZWQZNXSOU-MSGMIQHVSA-N

> <FORMULA>
C26H32O9

> <MOLECULAR_WEIGHT>
488.533

> <EXACT_MASS>
488.20463261

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
49.20739939871713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,2'R,3S,5'S,7'R,10'R,13'S)-5'-[(R)-(furan-3-yl)(hydroxy)methyl]-5',7',11',11'-tetramethyl-8',15'-dioxo-12',16'-dioxaspiro[oxirane-2,6'-tetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadecane]-3-carboxylic acid

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.7927200163333317

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.526393560539603

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.068636159846929

> <JCHEM_PKA_STRONGEST_BASIC>
-2.852280417081419

> <JCHEM_POLAR_SURFACE_AREA>
135.8

> <JCHEM_REFRACTIVITY>
118.21139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
limonoate A-ring-lactone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -1.021   2.430   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.788   3.418   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.043  -0.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.034   1.704   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.981  -1.815   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.846  -3.866   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.434  -2.326   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.305  -3.374   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.128   2.725   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.855  -2.069   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.818  -1.374   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.436  -0.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.927  -2.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.696  -0.302   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.959   1.722   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.581   2.215   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.892  -0.529   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.170  -2.870   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.387  -2.648   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.829   1.644   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.544   3.157   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.432   1.920   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.602  -1.323   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.865   0.701   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.244   0.209   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.318   0.191   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.749   3.218   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.134  -4.410   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.632  -3.990   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.713   4.160   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.320   4.092   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      11.288  -1.834   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.522  -2.132   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.228   0.528   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.832   0.475   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0       3.412   1.212   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.518   3.198   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.529  -1.122   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       8.142  -1.305   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.217   2.310   0.000  0.00  0.00           H+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5    7   14                                                       
CONECT    6    8   13                                                       
CONECT    7    5   23                                                       
CONECT    8    6   32                                                       
CONECT    9   15   16                                                       
CONECT   10   17   18                                                       
CONECT   11   13   32                                                       
CONECT   12   25   33                                                       
CONECT   13    6   11   19                                                  
CONECT   14    5   24   25   36                                             
CONECT   15    9   22   25   37                                             
CONECT   16    9   24   27                                                  
CONECT   17   10   25   34   38                                             
CONECT   18   10   28   33                                                  
CONECT   19   13   23   29   39                                             
CONECT   20   21   26   35   40                                             
CONECT   21   20   30   31                                                  
CONECT   22    1    2   15   34                                             
CONECT   23    3    7   19   26                                             
CONECT   24    4   14   16   26                                             
CONECT   25   12   14   15   17                                             
CONECT   26   20   23   24   35                                             
CONECT   27   16                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   21                                                            
CONECT   31   21                                                            
CONECT   32    8   11                                                       
CONECT   33   12   18                                                       
CONECT   34   17   22                                                       
CONECT   35   20   26                                                       
CONECT   36   14                                                            
CONECT   37   15                                                            
CONECT   38   17                                                            
CONECT   39   19                                                            
CONECT   40   20                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

View in JSmol

Synonyms

Value	Source
Limonoic acid a-ring-lactone	Generator

Chemical Formula

C₂₆H₃₂O₉

Average Mass

488.5330 Da

Monoisotopic Mass

488.20463 Da

IUPAC Name

(1'R,2R,2'R,3S,5'S,7'R,10'R,13'S)-5'-[(R)-(furan-3-yl)(hydroxy)methyl]-5',7',11',11'-tetramethyl-8',15'-dioxo-12',16'-dioxaspiro[oxirane-2,6'-tetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadecane]-3-carboxylic acid

Traditional Name

limonoate A-ring-lactone

CAS Registry Number

Not Available

SMILES

[H][C@](O)(C1=COC=C1)[C@]1(C)CC[C@]2([H])[C@@]34COC(=O)C[C@]3([H])OC(C)(C)[C@]4([H])CC(=O)[C@@]2(C)[C@]11O[C@]1([H])C(O)=O

InChI Identifier

InChI=1S/C26H32O9/c1-22(2)15-9-16(27)24(4)14(25(15)12-33-18(28)10-17(25)34-22)5-7-23(3,19(29)13-6-8-32-11-13)26(24)20(35-26)21(30)31/h6,8,11,14-15,17,19-20,29H,5,7,9-10,12H2,1-4H3,(H,30,31)/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1

InChI Key

JQTDUZWQZNXSOU-MSGMIQHVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Citrus limon	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Citrus X sinensis (L.) Osbeck (pro. sp.)	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Oxane
Oxirane carboxylic acid
Oxirane carboxylic acid or derivatives
Furan
Heteroaromatic compound
Tetrahydrofuran
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Organoheterocyclic compound
Carboxylic acid derivative
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

limonoid (CHEBI:80679 )

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	2.37	ALOGPS
logP	1.79	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	135.8 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	118.21 m³·mol⁻¹	ChemAxon
Polarizability	49.21 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB005048

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C16718

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46173816

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Limonoate a-ring-lactone (NP0046573)

MOL for NP0046573 (Limonoate a-ring-lactone)

3D MOL for NP0046573 (Limonoate a-ring-lactone)

3D SDF for NP0046573 (Limonoate a-ring-lactone)

3D-SDF for NP0046573 (Limonoate a-ring-lactone)

PDB for NP0046573 (Limonoate a-ring-lactone)

3D PDB for NP0046573 (Limonoate a-ring-lactone)

SMILES for NP0046573 (Limonoate a-ring-lactone)

INCHI for NP0046573 (Limonoate a-ring-lactone)

Structure for NP0046573 (Limonoate a-ring-lactone)

3D Structure for NP0046573 (Limonoate a-ring-lactone)