NP-MRD: Showing NP-Card for (1r,3s,4s,7s,11s)-3-[(1r)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undeca-5,8-diene-8-carboxylic acid (NP0165685)

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Record Information

Version

2.0

Created at

2022-09-03 00:53:40 UTC

Updated at

2022-09-03 00:53:41 UTC

NP-MRD ID

NP0165685

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,4s,7s,11s)-3-[(1r)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undeca-5,8-diene-8-carboxylic acid

Description

(1R,3S,4S,7S,11S)-3-[(1R)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]Undeca-5,8-diene-8-carboxylic acid belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. (1r,3s,4s,7s,11s)-3-[(1r)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undeca-5,8-diene-8-carboxylic acid is found in Plumeria rubra. Based on a literature review very few articles have been published on (1R,3S,4S,7S,11S)-3-[(1R)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]Undeca-5,8-diene-8-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
   -4.6502   -0.9214    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1996   -1.2252   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195   -0.0007   -0.0673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5093    0.7090    1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301    0.9177    2.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    1.1997    1.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9042   -0.4217   -0.3316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4259   -1.3647    0.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039   -1.1385    0.7893 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7594   -1.9422   -0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119   -1.6598    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667   -0.3723   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601    0.0167   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7864   -0.8183    0.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847    1.3598   -0.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101    0.6532   -0.1630 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0238    0.7739   -1.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215    0.8041   -1.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711    0.7077   -0.3932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5035    1.9417   -0.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518    0.3282    0.5635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2420   -1.7411   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9751    0.0257   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779   -0.9735    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610   -1.9710    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727   -1.6434   -1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068    0.7039   -0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648    2.0021    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185   -0.9071   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098   -1.4078    1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079   -2.3908    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593    1.8896    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038    1.6535    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339    0.8284   -2.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496    0.8869   -2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382    2.6414   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    0.8564    1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 12 13  1  0
 13 15  1  0
 13 14  2  0
  3  4  1  0
  4  6  1  0
  4  5  2  0
 19  7  1  0
 21  9  1  0
 21 16  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  6
  7 29  1  6
  9 30  1  1
 11 31  1  0
 16 33  1  1
 17 34  1  0
 18 35  1  0
 20 36  1  0
 21 37  1  1
 15 32  1  0
  6 28  1  0
M  END


  Mrv1652309032202532D          

 21 23  0  0  1  0            999 V2000
   -1.4295    1.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266    1.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609    0.6592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2982   -0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675   -0.7314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011   -0.3205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420    0.8489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0605    1.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    1.5498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0044    1.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    1.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764    0.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017   -0.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8804    0.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9484   -0.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977    0.2011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3792   -0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569   -0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673    0.3107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6623   -0.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    0.7392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  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  3  1  6  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  6  0  0  0
 21 19  1  1  0  0  0
 16 21  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0165685

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]([C@@H]1O[C@H]2OC=C([C@H]3C=C[C@]1(O)[C@@H]23)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16O7/c1-2-6(11(15)16)10-14(19)4-3-7-8(12(17)18)5-20-13(21-10)9(7)14/h3-7,9-10,13,19H,2H2,1H3,(H,15,16)(H,17,18)/t6-,7-,9-,10+,13-,14+/m1/s1

> <INCHI_KEY>
DYMQVMRFUANGAZ-CJHXPDOISA-N

> <FORMULA>
C14H16O7

> <MOLECULAR_WEIGHT>
296.275

> <EXACT_MASS>
296.089602855

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.926391794811682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,4S,7S,11S)-3-[(1R)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.0^{4,11}]undeca-5,8-diene-8-carboxylic acid

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.4022432519999998

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.58212502467021

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.79778303493698

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6620671899889663

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
68.72370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4S,7S,11S)-3-[(1R)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.0^{4,11}]undeca-5,8-diene-8-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.668   1.998   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.170   2.352   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.114   1.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.557  -0.244   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.499  -1.365   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -2.055  -0.598   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.385   1.585   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.980   3.005   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.155   2.893   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.608   3.402   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.776   2.397   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.489   0.884   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.657  -0.120   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.110   0.388   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       7.370  -1.634   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.036   0.375   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.441  -1.045   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.906  -0.919   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.552   0.580   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.236  -0.220   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.868   1.380   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3    8   19                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    7   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   16    9                                                  
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

View in JSmol

Synonyms

Value	Source
(1R,3S,4S,7S,11S)-3-[(1R)-1-Carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.0,]undeca-5,8-diene-8-carboxylate	Generator

Chemical Formula

C₁₄H₁₆O₇

Average Mass

296.2750 Da

Monoisotopic Mass

296.08960 Da

IUPAC Name

(1R,3S,4S,7S,11S)-3-[(1R)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.0^{4,11}]undeca-5,8-diene-8-carboxylic acid

Traditional Name

(1R,3S,4S,7S,11S)-3-[(1R)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.0^{4,11}]undeca-5,8-diene-8-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC[C@H]([C@@H]1O[C@H]2OC=C([C@H]3C=C[C@]1(O)[C@@H]23)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C14H16O7/c1-2-6(11(15)16)10-14(19)4-3-7-8(12(17)18)5-20-13(21-10)9(7)14/h3-7,9-10,13,19H,2H2,1H3,(H,15,16)(H,17,18)/t6-,7-,9-,10+,13-,14+/m1/s1

InChI Key

DYMQVMRFUANGAZ-CJHXPDOISA-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
Plumeria rubra	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Iridoids and derivatives

Alternative Parents

Substituents

Iridoid-skeleton
Furopyran
Heterocyclic fatty acid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Monosaccharide
Pyran
Fatty acyl
Tertiary alcohol
Furan
Tetrahydrofuran
Vinylogous ester
Oxacycle
Acetal
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
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
logP	1.03	ALOGPS
logP	0.4	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.8	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	68.72 m³·mol⁻¹	ChemAxon
Polarizability	27.93 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

162993583

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3s,4s,7s,11s)-3-[(1r)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undeca-5,8-diene-8-carboxylic acid (NP0165685)

MOL for NP0165685 ((1r,3s,4s,7s,11s)-3-[(1r)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undeca-5,8-diene-8-carboxylic acid)

3D MOL for NP0165685 ((1r,3s,4s,7s,11s)-3-[(1r)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undeca-5,8-diene-8-carboxylic acid)

3D SDF for NP0165685 ((1r,3s,4s,7s,11s)-3-[(1r)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undeca-5,8-diene-8-carboxylic acid)

3D-SDF for NP0165685 ((1r,3s,4s,7s,11s)-3-[(1r)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undeca-5,8-diene-8-carboxylic acid)

PDB for NP0165685 ((1r,3s,4s,7s,11s)-3-[(1r)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undeca-5,8-diene-8-carboxylic acid)

3D PDB for NP0165685 ((1r,3s,4s,7s,11s)-3-[(1r)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undeca-5,8-diene-8-carboxylic acid)

SMILES for NP0165685 ((1r,3s,4s,7s,11s)-3-[(1r)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undeca-5,8-diene-8-carboxylic acid)

INCHI for NP0165685 ((1r,3s,4s,7s,11s)-3-[(1r)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undeca-5,8-diene-8-carboxylic acid)

Structure for NP0165685 ((1r,3s,4s,7s,11s)-3-[(1r)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undeca-5,8-diene-8-carboxylic acid)

3D Structure for NP0165685 ((1r,3s,4s,7s,11s)-3-[(1r)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undeca-5,8-diene-8-carboxylic acid)