NP-MRD: Showing NP-Card for 1H-Benz[e]indene-3-butyric acid, 7-carboxy-6-(2-carboxyethyl)dodecahydro-γ-hydroxy-γ,6,9a,9b-tetramethyl-, γ-lactone, 6-methyl ester (NP0350738)

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Record Information

Version

2.0

Created at

2025-02-11 16:01:12 UTC

Updated at

2025-03-20 22:36:05 UTC

NP-MRD ID

NP0350738

Natural Product DOI

https://doi.org/10.57994/3721

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1H-Benz[e]indene-3-butyric acid, 7-carboxy-6-(2-carboxyethyl)dodecahydro-γ-hydroxy-γ,6,9a,9b-tetramethyl-, γ-lactone, 6-methyl ester

Description

Based on a literature review very few articles have been published on 1H-Benz[e]indene-3-butyric acid, 7-carboxy-6-(2-carboxyethyl)dodecahydro-γ-hydroxy-γ,6,9a,9b-tetramethyl-, γ-lactone, 6-methyl ester.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05112316082D          

 36 39  0  0  1  0            999 V2000
    4.5672   -1.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -0.3145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5018   -0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197   -1.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857   -1.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5035   -2.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -2.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0339   -1.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    0.3867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7804    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.4383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1312    1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -0.2887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3012   -1.0157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -0.2372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7565   -0.8892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966    0.4640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1640    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -0.0406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7002    0.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307   -0.5732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4263   -1.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669    0.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4253   -0.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511   -0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252   -1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773    0.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084    1.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -0.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850   -0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296    1.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  1  0  0  0
 14 12  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 20 18  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  1  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
 29 30  1  0  0  0  0
 25 30  1  6  0  0  0
 28 31  2  0  0  0  0
 20 32  1  6  0  0  0
  9 33  1  6  0  0  0
  9 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END


  Mrv2104 05112316082D          

 36 39  0  0  1  0            999 V2000
    4.5672   -1.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -0.3145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5018   -0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197   -1.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857   -1.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5035   -2.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -2.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0339   -1.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    0.3867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7804    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.4383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1312    1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -0.2887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3012   -1.0157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -0.2372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7565   -0.8892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966    0.4640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1640    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -0.0406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7002    0.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307   -0.5732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4263   -1.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669    0.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4253   -0.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511   -0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252   -1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773    0.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084    1.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -0.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850   -0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296    1.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  1  0  0  0
 14 12  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 20 18  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  1  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
 29 30  1  0  0  0  0
 25 30  1  6  0  0  0
 28 31  2  0  0  0  0
 20 32  1  6  0  0  0
  9 33  1  6  0  0  0
  9 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0350738

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@](C)(CCC(=O)OC)[C@@]([H])(CC[C@@]21C)C(O)=O)[C@]1(C)CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O6/c1-23(12-10-20(27)31-5)18(22(29)30)9-14-25(3)19(23)7-6-16-17(8-13-24(16,25)2)26(4)15-11-21(28)32-26/h16-19H,6-15H2,1-5H3,(H,29,30)/t16-,17+,18+,19-,23+,24-,25-,26+/m1/s1

> <INCHI_KEY>
ZGAOHYUCYAETQW-ODLBCENZSA-N

> <FORMULA>
C26H40O6

> <MOLECULAR_WEIGHT>
448.6

> <EXACT_MASS>
448.282489008

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
50.69747991869966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,3aR,5aR,6R,7R,9aR,9bR)-6-(3-methoxy-3-oxopropyl)-6,9a,9b-trimethyl-3-[(2S)-2-methyl-5-oxooxolan-2-yl]-dodecahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid

> <JCHEM_LOGP>
4.283203478

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.413437612908071

> <JCHEM_PKA_STRONGEST_BASIC>
-6.736600157082184

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
118.60479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aR,5aR,6R,7R,9aR,9bR)-6-(3-methoxy-3-oxopropyl)-6,9a,9b-trimethyl-3-[(2S)-2-methyl-5-oxooxolan-2-yl]-decahydrocyclopenta[a]naphthalene-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-MAY-23         0                                  
HETATM    1  C   UNK     0       8.525  -2.095   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.840  -0.587   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.270  -1.159   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.490  -2.683   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.920  -3.255   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.140  -4.779   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      13.570  -5.350   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.130  -2.302   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.651   0.722   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.923   2.079   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.384   2.127   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.573   0.818   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.845   2.175   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.301  -0.539   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       8.029  -1.896   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0       6.490  -1.848   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.950  -1.800   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.222  -0.443   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       3.279  -1.660   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       5.034   0.866   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.039   2.042   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.614   1.460   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.727  -0.076   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       1.307   0.521   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0       1.551  -1.070   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.662  -2.136   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.685   0.204   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.794  -0.226   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.842  -1.766   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.607  -2.287   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.011   0.717   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.242   2.392   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0      10.379  -0.635   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0      11.191   0.674   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.919  -0.683   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.002   1.983   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9   14                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    2   10   33   34                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   20                                             
CONECT   13   12                                                            
CONECT   14   12    2   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   23                                             
CONECT   19   18                                                            
CONECT   20   18   12   21   32                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26   27   30                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   28                                                            
CONECT   32   20                                                            
CONECT   33    9                                                            
CONECT   34    9   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Value	Source
1H-Benz[e]indene-3-butyrate, 7-carboxy-6-(2-carboxyethyl)dodecahydro-γ-hydroxy-γ,6,9a,9b-tetramethyl-, γ-lactone, 6-methyl ester	Generator

Chemical Formula

C₂₆H₄₀O₆

Average Mass

448.6000 Da

Monoisotopic Mass

448.28249 Da

IUPAC Name

(3S,3aR,5aR,6R,7R,9aR,9bR)-6-(3-methoxy-3-oxopropyl)-6,9a,9b-trimethyl-3-[(2S)-2-methyl-5-oxooxolan-2-yl]-dodecahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid

Traditional Name

(3S,3aR,5aR,6R,7R,9aR,9bR)-6-(3-methoxy-3-oxopropyl)-6,9a,9b-trimethyl-3-[(2S)-2-methyl-5-oxooxolan-2-yl]-decahydrocyclopenta[a]naphthalene-7-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@](C)(CCC(=O)OC)[C@@]([H])(CC[C@@]21C)C(O)=O)[C@]1(C)CCC(=O)O1

InChI Identifier

InChI=1S/C26H40O6/c1-23(12-10-20(27)31-5)18(22(29)30)9-14-25(3)19(23)7-6-16-17(8-13-24(16,25)2)26(4)15-11-21(28)32-26/h16-19H,6-15H2,1-5H3,(H,29,30)/t16-,17+,18+,19-,23+,24-,25-,26+/m1/s1

InChI Key

ZGAOHYUCYAETQW-ODLBCENZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl3, experimental)	rakotondraibe.1@osu.edu	The Ohio State University	Harinantenaina Liva Rakotondraibe	2025-02-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl3, experimental)	rakotondraibe.1@osu.edu	The Ohio State University	Harinantenaina Liva Rakotondraibe	2025-02-11	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	rakotondraibe.1@osu.edu	The Ohio State University	Harinantenaina Liva Rakotondraibe	2025-02-11	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	rakotondraibe.1@osu.edu	The Ohio State University	Harinantenaina Liva Rakotondraibe	2025-02-11	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	rakotondraibe.1@osu.edu	The Ohio State University	Harinantenaina Liva Rakotondraibe	2025-02-11	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	rakotondraibe.1@osu.edu	The Ohio State University	Harinantenaina Liva Rakotondraibe	2025-02-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, CDCl3, experimental)	rakotondraibe.1@osu.edu	The Ohio State University	Harinantenaina Liva Rakotondraibe	2025-02-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl3, experimental)	rakotondraibe.1@osu.edu	The Ohio State University	Harinantenaina Liva Rakotondraibe	2025-02-11	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
Aglaia perviridis		Not Available

Chemical Taxonomy

Classification

Not classified

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	4.28	ChemAxon
pKa (Strongest Acidic)	4.41	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	118.6 m³·mol⁻¹	ChemAxon
Polarizability	50.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 1H-Benz[e]indene-3-butyric acid, 7-carboxy-6-(2-carboxyethyl)dodecahydro-γ-hydroxy-γ,6,9a,9b-tetramethyl-, γ-lactone, 6-methyl ester (NP0350738)

MOL for NP0350738 (1H-Benz[e]indene-3-butyric acid, 7-carboxy-6-(2-carboxyethyl)dodecahydro-γ-hydroxy-γ,6,9a,9b-tetramethyl-, γ-lactone, 6-methyl ester)

3D MOL for NP0350738 (1H-Benz[e]indene-3-butyric acid, 7-carboxy-6-(2-carboxyethyl)dodecahydro-γ-hydroxy-γ,6,9a,9b-tetramethyl-, γ-lactone, 6-methyl ester)

3D SDF for NP0350738 (1H-Benz[e]indene-3-butyric acid, 7-carboxy-6-(2-carboxyethyl)dodecahydro-γ-hydroxy-γ,6,9a,9b-tetramethyl-, γ-lactone, 6-methyl ester)

3D-SDF for NP0350738 (1H-Benz[e]indene-3-butyric acid, 7-carboxy-6-(2-carboxyethyl)dodecahydro-γ-hydroxy-γ,6,9a,9b-tetramethyl-, γ-lactone, 6-methyl ester)

PDB for NP0350738 (1H-Benz[e]indene-3-butyric acid, 7-carboxy-6-(2-carboxyethyl)dodecahydro-γ-hydroxy-γ,6,9a,9b-tetramethyl-, γ-lactone, 6-methyl ester)

3D PDB for NP0350738 (1H-Benz[e]indene-3-butyric acid, 7-carboxy-6-(2-carboxyethyl)dodecahydro-γ-hydroxy-γ,6,9a,9b-tetramethyl-, γ-lactone, 6-methyl ester)

SMILES for NP0350738 (1H-Benz[e]indene-3-butyric acid, 7-carboxy-6-(2-carboxyethyl)dodecahydro-γ-hydroxy-γ,6,9a,9b-tetramethyl-, γ-lactone, 6-methyl ester)

INCHI for NP0350738 (1H-Benz[e]indene-3-butyric acid, 7-carboxy-6-(2-carboxyethyl)dodecahydro-γ-hydroxy-γ,6,9a,9b-tetramethyl-, γ-lactone, 6-methyl ester)

Structure for NP0350738 (1H-Benz[e]indene-3-butyric acid, 7-carboxy-6-(2-carboxyethyl)dodecahydro-γ-hydroxy-γ,6,9a,9b-tetramethyl-, γ-lactone, 6-methyl ester)

3D Structure for NP0350738 (1H-Benz[e]indene-3-butyric acid, 7-carboxy-6-(2-carboxyethyl)dodecahydro-γ-hydroxy-γ,6,9a,9b-tetramethyl-, γ-lactone, 6-methyl ester)