NP-MRD: Showing NP-Card for (1r,2r,3s,4r,9s,10s,13s,16s,18s,19s)-2-(acetyloxy)-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-3-yl butanoate (NP0222050)

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Record Information

Version

2.0

Created at

2022-09-05 23:46:50 UTC

Updated at

2022-09-05 23:46:50 UTC

NP-MRD ID

NP0222050

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3s,4r,9s,10s,13s,16s,18s,19s)-2-(acetyloxy)-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-3-yl butanoate

Description

(1R,2R,3S,4R,9S,10S,13S,16S,18S,19S)-2-(acetyloxy)-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]Nonadecan-3-yl butanoate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. (1r,2r,3s,4r,9s,10s,13s,16s,18s,19s)-2-(acetyloxy)-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-3-yl butanoate is found in Dendrilla rosea. Based on a literature review very few articles have been published on (1R,2R,3S,4R,9S,10S,13S,16S,18S,19S)-2-(acetyloxy)-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]Nonadecan-3-yl butanoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062201462D          

 34 38  0  0  1  0            999 V2000
    6.3994    5.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1191    4.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3070    4.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267    3.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585    3.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146    3.5603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    2.7844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4661    2.1537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2782    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917    2.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942    3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9055    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    1.2325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0934    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    0.9421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9249    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    0.3176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    2.2244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2123    3.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590    2.7472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6822    3.0695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0297    1.7180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1221    2.6391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5903    3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706    4.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388    4.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827    4.1910    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  1  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 28 26  1  6  0  0  0
 17 28  1  0  0  0  0
 29 28  1  6  0  0  0
 24 29  1  0  0  0  0
 20 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END


  Mrv1652309062201462D          

 34 38  0  0  1  0            999 V2000
    6.3994    5.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1191    4.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3070    4.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267    3.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585    3.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146    3.5603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    2.7844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4661    2.1537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2782    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917    2.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942    3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9055    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    1.2325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0934    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    0.9421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9249    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    0.3176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    2.2244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2123    3.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590    2.7472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6822    3.0695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0297    1.7180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1221    2.6391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5903    3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706    4.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388    4.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827    4.1910    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  1  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 28 26  1  6  0  0  0
 17 28  1  0  0  0  0
 29 28  1  6  0  0  0
 24 29  1  0  0  0  0
 20 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0222050

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@]23[C@@H](O)O[C@H]4OC(=O)[C@@H](CC[C@H]2[C@]2(C)CCCC(C)(C)[C@@H]12)[C@@H]34

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O8/c1-6-8-16(28)32-18-19-24(3,4)11-7-12-25(19,5)15-10-9-14-17-22(33-21(14)29)34-23(30)26(15,17)20(18)31-13(2)27/h14-15,17-20,22-23,30H,6-12H2,1-5H3/t14-,15-,17+,18-,19+,20-,22+,23-,25-,26+/m0/s1

> <INCHI_KEY>
KCKYJGIIASZZST-GAGXSZLBSA-N

> <FORMULA>
C26H38O8

> <MOLECULAR_WEIGHT>
478.582

> <EXACT_MASS>
478.256668184

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
50.67103999595984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,4R,9S,10S,13S,16S,18S,19S)-2-(acetyloxy)-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0^{1,10}.0^{4,9}.0^{16,19}]nonadecan-3-yl butanoate

> <JCHEM_LOGP>
3.506709722

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.783620036659942

> <JCHEM_PKA_STRONGEST_BASIC>
-4.205644595964942

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
118.43239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,4R,9S,10S,13S,16S,18S,19S)-2-(acetyloxy)-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0^{1,10}.0^{4,9}.0^{16,19}]nonadecan-3-yl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      11.946  10.085   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.422   8.636   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.906   8.365   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.383   6.917   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.376   5.740   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       7.867   6.646   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.344   5.197   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.337   4.020   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.853   4.291   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.184   5.064   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.322   5.737   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.845   3.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.322   1.666   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.806   1.394   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.813   2.572   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.290   1.123   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.297   2.301   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.774   0.852   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.258   0.581   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.266   1.759   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.726   1.809   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.781   0.593   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.298   3.288   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.573   4.152   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.130   5.675   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.337   5.128   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.873   5.730   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.305   3.478   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.789   3.207   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.828   4.926   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.835   6.104   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.358   7.552   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.366   8.729   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.874   7.823   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   30                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    8   16   17                                             
CONECT   16   15                                                            
CONECT   17   15   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   17   29   30                                             
CONECT   29   28   24   20                                                  
CONECT   30   28    7   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,3S,4R,9S,10S,13S,16S,18S,19S)-2-(Acetyloxy)-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0,.0,.0,]nonadecan-3-yl butanoic acid	Generator

Chemical Formula

C₂₆H₃₈O₈

Average Mass

478.5820 Da

Monoisotopic Mass

478.25667 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@]23[C@@H](O)O[C@H]4OC(=O)[C@@H](CC[C@H]2[C@]2(C)CCCC(C)(C)[C@@H]12)[C@@H]34

InChI Identifier

InChI=1S/C26H38O8/c1-6-8-16(28)32-18-19-24(3,4)11-7-12-25(19,5)15-10-9-14-17-22(33-21(14)29)34-23(30)26(15,17)20(18)31-13(2)27/h14-15,17-20,22-23,30H,6-12H2,1-5H3/t14-,15-,17+,18-,19+,20-,22+,23-,25-,26+/m0/s1

InChI Key

KCKYJGIIASZZST-GAGXSZLBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dendrilla rosea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Furofuran
Fatty acid ester
Gamma butyrolactone
Fatty acyl
Tetrahydrofuran
Lactone
Hemiacetal
Carboxylic acid ester
Organoheterocyclic compound
Acetal
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen 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

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

162919836

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3s,4r,9s,10s,13s,16s,18s,19s)-2-(acetyloxy)-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-3-yl butanoate (NP0222050)

MOL for NP0222050 ((1r,2r,3s,4r,9s,10s,13s,16s,18s,19s)-2-(acetyloxy)-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-3-yl butanoate)

3D MOL for NP0222050 ((1r,2r,3s,4r,9s,10s,13s,16s,18s,19s)-2-(acetyloxy)-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-3-yl butanoate)

3D SDF for NP0222050 ((1r,2r,3s,4r,9s,10s,13s,16s,18s,19s)-2-(acetyloxy)-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-3-yl butanoate)

3D-SDF for NP0222050 ((1r,2r,3s,4r,9s,10s,13s,16s,18s,19s)-2-(acetyloxy)-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-3-yl butanoate)

PDB for NP0222050 ((1r,2r,3s,4r,9s,10s,13s,16s,18s,19s)-2-(acetyloxy)-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-3-yl butanoate)

3D PDB for NP0222050 ((1r,2r,3s,4r,9s,10s,13s,16s,18s,19s)-2-(acetyloxy)-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-3-yl butanoate)

SMILES for NP0222050 ((1r,2r,3s,4r,9s,10s,13s,16s,18s,19s)-2-(acetyloxy)-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-3-yl butanoate)

INCHI for NP0222050 ((1r,2r,3s,4r,9s,10s,13s,16s,18s,19s)-2-(acetyloxy)-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-3-yl butanoate)

Structure for NP0222050 ((1r,2r,3s,4r,9s,10s,13s,16s,18s,19s)-2-(acetyloxy)-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-3-yl butanoate)

3D Structure for NP0222050 ((1r,2r,3s,4r,9s,10s,13s,16s,18s,19s)-2-(acetyloxy)-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.0¹,¹⁰.0⁴,⁹.0¹⁶,¹⁹]nonadecan-3-yl butanoate)