NP-MRD: Showing NP-Card for 2-oxo-3-oxaolean-12-en-28-oic acid (NP0331569)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2023-03-21 16:03:50 UTC

Updated at

2024-09-03 04:16:08 UTC

NP-MRD ID

NP0331569

Natural Product DOI

https://doi.org/10.57994/0548

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-oxo-3-oxaolean-12-en-28-oic acid

Description

2-Oxo-3-oxaolean-12-en-28-oic acid belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review very few articles have been published on 2-oxo-3-oxaolean-12-en-28-oic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303212317032D          

 36 40  0  0  1  0            999 V2000
   -4.3974   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7474   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0974   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0974   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5986   -3.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3776   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1401   -1.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -2.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3349   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 21 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 21 32  1  0  0  0  0
  7 33  1  6  0  0  0
  7 34  1  0  0  0  0
 12 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
  2 36  1  0  0  0  0
M  END


  Mrv1652303212317032D          

 36 40  0  0  1  0            999 V2000
   -4.3974   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7474   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0974   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0974   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5986   -3.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3776   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1401   -1.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -2.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3349   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 21 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 21 32  1  0  0  0  0
  7 33  1  6  0  0  0
  7 34  1  0  0  0  0
 12 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331569

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC(=O)OC(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O4/c1-24(2)12-14-29(23(31)32)15-13-27(6)18(19(29)16-24)8-9-21-26(5)17-22(30)33-25(3,4)20(26)10-11-28(21,27)7/h8,19-21H,9-17H2,1-7H3,(H,31,32)/t19-,20-,21+,26-,27+,28+,29-/m0/s1

> <INCHI_KEY>
TXKBJUVPKOSOKE-CEKCQRQQSA-N

> <FORMULA>
C29H44O4

> <MOLECULAR_WEIGHT>
456.667

> <EXACT_MASS>
456.323959897

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.31653097731157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5R,10R,11R,15S,20S)-1,2,6,6,10,17,17-heptamethyl-8-oxo-7-oxapentacyclo[12.8.0.0^{2,11}.0^{5,10}.0^{15,20}]docos-13-ene-20-carboxylic acid

> <JCHEM_LOGP>
5.940391687666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.771607396152256

> <JCHEM_PKA_STRONGEST_BASIC>
-7.056005949735102

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
129.36839999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5R,10R,11R,15S,20S)-1,2,6,6,10,17,17-heptamethyl-8-oxo-7-oxapentacyclo[12.8.0.0^{2,11}.0^{5,10}.0^{15,20}]docos-13-ene-20-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-23         0                                  
HETATM    1  O   UNK     0      -8.208  -1.183   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -7.438  -2.516   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -8.208  -3.850   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -7.438  -5.184   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.886  -5.710   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.171  -6.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.898  -5.184   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.128  -6.517   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.588  -6.517   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.818  -5.184   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.048  -6.517   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.588  -3.850   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0      -2.048  -3.850   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0      -2.818  -2.516   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.278  -2.516   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.508  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.278  -5.184   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.117  -6.715   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.508  -6.517   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.032  -6.517   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.802  -5.184   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.572  -6.517   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.112  -6.517   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.802  -7.851   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.032  -3.850   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0       0.262  -2.516   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0       1.802  -2.516   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.342  -2.516   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.074  -1.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.789  -1.990   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.112  -3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.342  -5.184   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0      -4.358  -5.184   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0      -5.128  -3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.358  -2.516   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.898  -2.516   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8   33   34                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   17                                             
CONECT   11   10                                                            
CONECT   12   10   13   14   34                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   10   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25   32                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   21   16   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32                                                       
CONECT   32   31   21                                                       
CONECT   33    7                                                            
CONECT   34    7   12   35   36                                             
CONECT   35   34                                                            
CONECT   36   34    2                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Value	Source
2-oxo-3-Oxaolean-12-en-28-Oate	Generator

Chemical Formula

C₂₉H₄₄O₄

Average Mass

456.6670 Da

Monoisotopic Mass

456.32396 Da

IUPAC Name

(1S,2R,5R,10R,11R,15S,20S)-1,2,6,6,10,17,17-heptamethyl-8-oxo-7-oxapentacyclo[12.8.0.0^{2,11}.0^{5,10}.0^{15,20}]docos-13-ene-20-carboxylic acid

Traditional Name

(1S,2R,5R,10R,11R,15S,20S)-1,2,6,6,10,17,17-heptamethyl-8-oxo-7-oxapentacyclo[12.8.0.0^{2,11}.0^{5,10}.0^{15,20}]docos-13-ene-20-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC(=O)OC(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

InChI Identifier

InChI=1S/C29H44O4/c1-24(2)12-14-29(23(31)32)15-13-27(6)18(19(29)16-24)8-9-21-26(5)17-22(30)33-25(3,4)20(26)10-11-28(21,27)7/h8,19-21H,9-17H2,1-7H3,(H,31,32)/t19-,20-,21+,26-,27+,28+,29-/m0/s1

InChI Key

TXKBJUVPKOSOKE-CEKCQRQQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	yuanxin0227@163.com	Not Available	Not Available	2023-03-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	yuanxin0227@163.com	Not Available	Not Available	2023-03-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	yuanxin0227@163.com	Not Available	Not Available	2023-03-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	yuanxin0227@163.com	Not Available	Not Available	2023-03-23	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	yuanxin0227@163.com	Not Available	Not Available	2023-03-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl3, experimental)	yuanxin0227@163.com	Not Available	Not Available	2023-03-23	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 176 MHz, CDCl3, experimental)	yuanxin0227@163.com	Not Available	Not Available	2024-05-10	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 176 MHz, CDCl3, experimental)	yuanxin0227@163.com	Not Available	Not Available	2024-05-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	yuanxin0227@163.com	Not Available	Not Available	2023-03-21	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	yuanxin0227@163.com	Not Available	Not Available	2023-03-21	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	yuanxin0227@163.com	Not Available	Not Available	2023-03-21	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	yuanxin0227@163.com	Not Available	Not Available	2023-03-21	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	yuanxin0227@163.com	Not Available	Not Available	2023-03-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl3, experimental)	yuanxin0227@163.com	Not Available	Not Available	2023-03-21	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Swertia mileensis		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpenoid
Diterpene lactone
Naphthopyran
Naphthalene
Delta_valerolactone
Heterocyclic fatty acid
Fatty acid ester
Delta valerolactone
Branched fatty acid
Fatty acyl
Pyran
Oxane
Dicarboxylic acid or derivatives
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	5.94	ChemAxon
pKa (Strongest Acidic)	4.77	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	129.37 m³·mol⁻¹	ChemAxon
Polarizability	53.32 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 2-oxo-3-oxaolean-12-en-28-oic acid (NP0331569)

MOL for NP0331569 (2-oxo-3-oxaolean-12-en-28-oic acid)

3D MOL for NP0331569 (2-oxo-3-oxaolean-12-en-28-oic acid)

3D SDF for NP0331569 (2-oxo-3-oxaolean-12-en-28-oic acid)

3D-SDF for NP0331569 (2-oxo-3-oxaolean-12-en-28-oic acid)

PDB for NP0331569 (2-oxo-3-oxaolean-12-en-28-oic acid)

3D PDB for NP0331569 (2-oxo-3-oxaolean-12-en-28-oic acid)

SMILES for NP0331569 (2-oxo-3-oxaolean-12-en-28-oic acid)

INCHI for NP0331569 (2-oxo-3-oxaolean-12-en-28-oic acid)

Structure for NP0331569 (2-oxo-3-oxaolean-12-en-28-oic acid)

3D Structure for NP0331569 (2-oxo-3-oxaolean-12-en-28-oic acid)