NP-MRD: Showing NP-Card for (1s,2s,5s,11s,14r,15r,18r,20s)-20-hydroxy-8,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-6-ene-11-carboxylic acid (NP0251412)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 14:36:10 UTC

Updated at

2022-09-07 14:36:10 UTC

NP-MRD ID

NP0251412

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,5s,11s,14r,15r,18r,20s)-20-hydroxy-8,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-6-ene-11-carboxylic acid

Description

Semimoronic acid, also known as semimoronate, belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. (1s,2s,5s,11s,14r,15r,18r,20s)-20-hydroxy-8,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-6-ene-11-carboxylic acid is found in Hippobromus pauciflorus and Rhus chinensis. Based on a literature review very few articles have been published on Semimoronic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072216362D          

 34 39  0  0  1  0            999 V2000
    6.5925   -0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8309    0.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0116    0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674    1.3508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3732    0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540    0.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289    1.5460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3829    1.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8175    0.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156    0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    1.0546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0185    1.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525    1.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    0.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602    1.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514    1.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    2.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040    2.0623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3883    2.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274    2.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231    2.2067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1415    2.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423    2.1091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4674    2.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0364    2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556    2.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1807    1.9139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6748    2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4940    2.4770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3497    3.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    1.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3250    1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
  6 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
  5 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
  2 34  1  0  0  0  0
M  END


  Mrv1652309072216362D          

 34 39  0  0  1  0            999 V2000
    6.5925   -0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8309    0.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0116    0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674    1.3508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3732    0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540    0.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289    1.5460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3829    1.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8175    0.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156    0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    1.0546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0185    1.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525    1.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    0.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602    1.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514    1.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    2.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040    2.0623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3883    2.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274    2.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231    2.2067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1415    2.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423    2.1091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4674    2.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0364    2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556    2.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1807    1.9139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6748    2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4940    2.4770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3497    3.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    1.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3250    1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
  6 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
  5 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
  2 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0251412

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC[C@@]2(CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@]5(O)CC[C@]43CO5)C2=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/c1-24(2)11-13-28(23(31)32)14-12-26(5)19(20(28)17-24)7-8-22-27(26,6)10-9-21-25(3,4)30(33)16-15-29(21,22)18-34-30/h17,19,21-22,33H,7-16,18H2,1-6H3,(H,31,32)/t19-,21+,22+,26-,27-,28+,29-,30+/m1/s1

> <INCHI_KEY>
ILAJTNIQGKGJFB-XQVSGEKFSA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.694

> <EXACT_MASS>
470.339609961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.047972901913184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,11S,14R,15R,18R,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.0^{1,18}.0^{2,15}.0^{5,14}.0^{6,11}]tetracos-6-ene-11-carboxylic acid

> <JCHEM_LOGP>
6.0573803413333325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.68501094587355

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.551851875327827

> <JCHEM_PKA_STRONGEST_BASIC>
-4.248776226254809

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
133.4668

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,11S,14R,15R,18R,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.0^{1,18}.0^{2,15}.0^{5,14}.0^{6,11}]tetracos-6-ene-11-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      12.306  -0.733   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.751   0.742   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.126   0.048   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.222   0.924   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.615   2.339   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.086   2.522   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.163   1.288   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.634   1.471   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.027   2.886   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.448   2.366   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.393   0.894   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.896   0.458   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.499   1.969   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.035   2.105   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.085   1.922   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.509   0.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.166   3.407   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.656   3.710   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.107   4.946   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.741   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.458   5.307   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.025   5.400   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.950   4.119   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.731   5.446   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.479   3.937   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.339   5.471   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.401   5.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.930   4.988   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.537   3.573   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.460   4.806   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.989   4.624   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      11.853   6.221   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.066   3.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.673   1.975   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   34                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   23                                                  
CONECT   10    9   11   16   20                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   17                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   10                                                       
CONECT   17   13   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   10   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    9   24   25                                             
CONECT   24   23                                                            
CONECT   25   23    6   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    5   30   33                                             
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   29   34                                                       
CONECT   34   33    2                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

View in JSmol

Synonyms

Value	Source
Semimoronate	Generator

Chemical Formula

C₃₀H₄₆O₄

Average Mass

470.6940 Da

Monoisotopic Mass

470.33961 Da

IUPAC Name

(1S,2S,5S,11S,14R,15R,18R,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.0^{1,18}.0^{2,15}.0^{5,14}.0^{6,11}]tetracos-6-ene-11-carboxylic acid

Traditional Name

(1S,2S,5S,11S,14R,15R,18R,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.0^{1,18}.0^{2,15}.0^{5,14}.0^{6,11}]tetracos-6-ene-11-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(C)CC[C@@]2(CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@]5(O)CC[C@]43CO5)C2=C1)C(O)=O

InChI Identifier

InChI=1S/C30H46O4/c1-24(2)11-13-28(23(31)32)14-12-26(5)19(20(28)17-24)7-8-22-27(26,6)10-9-21-25(3,4)30(33)16-15-29(21,22)18-34-30/h17,19,21-22,33H,7-16,18H2,1-6H3,(H,31,32)/t19-,21+,22+,26-,27-,28+,29-,30+/m1/s1

InChI Key

ILAJTNIQGKGJFB-XQVSGEKFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hippobromus pauciflorus	LOTUS Database	35616633
Rhus chinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
Pyran
Oxane
Cyclic alcohol
Hemiacetal
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	6.06	ChemAxon
pKa (Strongest Acidic)	4.55	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	133.47 m³·mol⁻¹	ChemAxon
Polarizability	55.05 Å³	ChemAxon
Number of Rings	6	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

10277052

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21669113

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,5s,11s,14r,15r,18r,20s)-20-hydroxy-8,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-6-ene-11-carboxylic acid (NP0251412)

MOL for NP0251412 ((1s,2s,5s,11s,14r,15r,18r,20s)-20-hydroxy-8,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-6-ene-11-carboxylic acid)

3D MOL for NP0251412 ((1s,2s,5s,11s,14r,15r,18r,20s)-20-hydroxy-8,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-6-ene-11-carboxylic acid)

3D SDF for NP0251412 ((1s,2s,5s,11s,14r,15r,18r,20s)-20-hydroxy-8,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-6-ene-11-carboxylic acid)

3D-SDF for NP0251412 ((1s,2s,5s,11s,14r,15r,18r,20s)-20-hydroxy-8,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-6-ene-11-carboxylic acid)

PDB for NP0251412 ((1s,2s,5s,11s,14r,15r,18r,20s)-20-hydroxy-8,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-6-ene-11-carboxylic acid)

3D PDB for NP0251412 ((1s,2s,5s,11s,14r,15r,18r,20s)-20-hydroxy-8,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-6-ene-11-carboxylic acid)

SMILES for NP0251412 ((1s,2s,5s,11s,14r,15r,18r,20s)-20-hydroxy-8,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-6-ene-11-carboxylic acid)

INCHI for NP0251412 ((1s,2s,5s,11s,14r,15r,18r,20s)-20-hydroxy-8,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-6-ene-11-carboxylic acid)

Structure for NP0251412 ((1s,2s,5s,11s,14r,15r,18r,20s)-20-hydroxy-8,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-6-ene-11-carboxylic acid)

3D Structure for NP0251412 ((1s,2s,5s,11s,14r,15r,18r,20s)-20-hydroxy-8,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-6-ene-11-carboxylic acid)