NP-MRD: Showing NP-Card for (1s,6s,7r)-4-chloro-7-hydroxy-2',4',11-trioxaspiro[tricyclo[4.4.1.0¹,⁶]undecane-2,3'-tricyclo[7.3.1.0⁵,¹³]tridecane]-1'(13'),3,5',7',8,9',11'-heptaene-5,10-dione (NP0236531)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 19:27:12 UTC

Updated at

2022-09-06 19:27:12 UTC

NP-MRD ID

NP0236531

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,6s,7r)-4-chloro-7-hydroxy-2',4',11-trioxaspiro[tricyclo[4.4.1.0¹,⁶]undecane-2,3'-tricyclo[7.3.1.0⁵,¹³]tridecane]-1'(13'),3,5',7',8,9',11'-heptaene-5,10-dione

Description

Palmarumycin C7 belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review very few articles have been published on Palmarumycin C7.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062221272D          

 27 32  0  0  1  0            999 V2000
    2.3847    4.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    4.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042    4.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    5.2615    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4667    3.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1291    3.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915    2.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5486    3.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2110    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1164    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3593    1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647    0.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5076    0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    0.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398    1.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6969    2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2774    2.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    2.8028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525    3.2946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1954    2.9667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5330    3.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008    2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632    1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    1.4915    0.0000 O   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
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  6  0  0  0
 21 20  1  6  0  0  0
  2 21  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END

     RDKit          3D

 38 43  0  0  0  0  0  0  0  0999 V2000
    3.7190    0.0986   -2.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    0.0745   -1.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822   -0.4883   -2.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050   -1.1241   -4.0559 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4200   -0.5129   -1.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169    0.0067   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    1.1151   -0.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643    0.9255   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291    1.9142   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840    1.6882   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    0.4770    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950   -0.5500    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1911   -1.7500    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3157   -2.7446    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9513   -2.4736    1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   -1.2766    0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3238   -0.2929    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892   -1.0233    0.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282    0.4910    0.2177 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9946    1.8455   -0.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104    0.6073   -0.5992 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1432    0.7906    0.0261 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7936   -0.4666   -0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1655    1.2412    1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164    1.1044    2.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    0.4851    1.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922    0.0029    2.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774   -0.9344   -2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184    2.8431   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917    2.4618   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6072    0.3199    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2506   -1.9394    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6356   -3.7121    1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641   -3.2592    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8121    1.4799   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1260   -0.5813   -0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0512    1.6965    1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    1.4604    3.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 19  1  0
 19 20  1  1
 21 20  1  6
 21  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 18  1  0
 16 17  2  0
 21 22  1  0
 18  6  1  0
 21 19  1  0
 17  8  1  0
  6 19  1  0
 17 12  1  0
 23 36  1  0
 22 35  1  6
 24 37  1  0
 25 38  1  0
  5 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
M  END


  Mrv1652309062221272D          

 27 32  0  0  1  0            999 V2000
    2.3847    4.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    4.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042    4.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    5.2615    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4667    3.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1291    3.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915    2.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5486    3.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2110    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1164    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3593    1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647    0.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5076    0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    0.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398    1.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6969    2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2774    2.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    2.8028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525    3.2946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1954    2.9667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5330    3.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008    2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632    1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    1.4915    0.0000 O   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
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  6  0  0  0
 21 20  1  6  0  0  0
  2 21  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0236531

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1C=CC(=O)[C@@]23O[C@@]12C(=O)C(Cl)=CC31OC2=CC=CC3=CC=CC(O1)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C20H11ClO6/c21-11-9-18(20-15(23)8-7-14(22)19(20,27-20)17(11)24)25-12-5-1-3-10-4-2-6-13(26-18)16(10)12/h1-9,14,22H/t14-,19-,20+/m1/s1

> <INCHI_KEY>
QOHACKCQESTVCI-XMCHAPAWSA-N

> <FORMULA>
C20H11ClO6

> <MOLECULAR_WEIGHT>
382.75

> <EXACT_MASS>
382.0244158

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
35.621987919487864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,6S,7R)-4-chloro-7-hydroxy-2',4',11-trioxaspiro[tricyclo[4.4.1.0^{1,6}]undecane-2,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(12'),3,5',7',8,9'(13'),10'-heptaene-5,10-dione

> <JCHEM_LOGP>
3.5286709886666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.480686163655054

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.245672139915124

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5595887967818314

> <JCHEM_POLAR_SURFACE_AREA>
85.36

> <JCHEM_REFRACTIVITY>
94.49969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,6S,7R)-4-chloro-7-hydroxy-2',4',11-trioxaspiro[tricyclo[4.4.1.0^{1,6}]undecane-2,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(12'),3,5',7',8,9'(13'),10'-heptaene-5,10-dione

> <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  O   UNK     0       4.451   8.598   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.688   7.680   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.101   8.292   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0       7.278   9.821   0.000  0.00  0.00          Cl+0
HETATM    5  C   UNK     0       8.338   7.374   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.161   5.844   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.574   6.456   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.811   5.538   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.224   6.150   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.461   5.232   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.284   3.702   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.871   3.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.694   1.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.281   0.948   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.044   1.866   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.221   3.396   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.634   4.008   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.984   4.314   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.748   5.232   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.511   6.150   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.098   5.538   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.862   6.456   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.922   4.008   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.158   3.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.571   3.702   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.808   2.784   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   18   19                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16    8   12                                                  
CONECT   18   16    6                                                       
CONECT   19    6   20   21   26                                             
CONECT   20   19   21                                                       
CONECT   21   20    2   19   22                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   19   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₁ClO₆

Average Mass

382.7500 Da

Monoisotopic Mass

382.02442 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

O[C@@H]1C=CC(=O)[C@@]23O[C@@]12C(=O)C(Cl)=CC31OC2=CC=CC3=CC=CC(O1)=C23

InChI Identifier

InChI=1S/C20H11ClO6/c21-11-9-18(20-15(23)8-7-14(22)19(20,27-20)17(11)24)25-12-5-1-3-10-4-2-6-13(26-18)16(10)12/h1-9,14,22H/t14-,19-,20+/m1/s1

InChI Key

QOHACKCQESTVCI-XMCHAPAWSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Ketal
Cyclohexenone
Alpha-haloketone
Alpha-chloroketone
Ketone
Secondary alcohol
Acetal
Dialkyl ether
Oxirane
Ether
Vinyl chloride
Vinyl halide
Organoheterocyclic compound
Haloalkene
Chloroalkene
Oxacycle
Organochloride
Organooxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

139585651

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,6s,7r)-4-chloro-7-hydroxy-2',4',11-trioxaspiro[tricyclo[4.4.1.0¹,⁶]undecane-2,3'-tricyclo[7.3.1.0⁵,¹³]tridecane]-1'(13'),3,5',7',8,9',11'-heptaene-5,10-dione (NP0236531)

MOL for NP0236531 ((1s,6s,7r)-4-chloro-7-hydroxy-2',4',11-trioxaspiro[tricyclo[4.4.1.0¹,⁶]undecane-2,3'-tricyclo[7.3.1.0⁵,¹³]tridecane]-1'(13'),3,5',7',8,9',11'-heptaene-5,10-dione)

3D MOL for NP0236531 ((1s,6s,7r)-4-chloro-7-hydroxy-2',4',11-trioxaspiro[tricyclo[4.4.1.0¹,⁶]undecane-2,3'-tricyclo[7.3.1.0⁵,¹³]tridecane]-1'(13'),3,5',7',8,9',11'-heptaene-5,10-dione)

3D SDF for NP0236531 ((1s,6s,7r)-4-chloro-7-hydroxy-2',4',11-trioxaspiro[tricyclo[4.4.1.0¹,⁶]undecane-2,3'-tricyclo[7.3.1.0⁵,¹³]tridecane]-1'(13'),3,5',7',8,9',11'-heptaene-5,10-dione)

3D-SDF for NP0236531 ((1s,6s,7r)-4-chloro-7-hydroxy-2',4',11-trioxaspiro[tricyclo[4.4.1.0¹,⁶]undecane-2,3'-tricyclo[7.3.1.0⁵,¹³]tridecane]-1'(13'),3,5',7',8,9',11'-heptaene-5,10-dione)

PDB for NP0236531 ((1s,6s,7r)-4-chloro-7-hydroxy-2',4',11-trioxaspiro[tricyclo[4.4.1.0¹,⁶]undecane-2,3'-tricyclo[7.3.1.0⁵,¹³]tridecane]-1'(13'),3,5',7',8,9',11'-heptaene-5,10-dione)

3D PDB for NP0236531 ((1s,6s,7r)-4-chloro-7-hydroxy-2',4',11-trioxaspiro[tricyclo[4.4.1.0¹,⁶]undecane-2,3'-tricyclo[7.3.1.0⁵,¹³]tridecane]-1'(13'),3,5',7',8,9',11'-heptaene-5,10-dione)

SMILES for NP0236531 ((1s,6s,7r)-4-chloro-7-hydroxy-2',4',11-trioxaspiro[tricyclo[4.4.1.0¹,⁶]undecane-2,3'-tricyclo[7.3.1.0⁵,¹³]tridecane]-1'(13'),3,5',7',8,9',11'-heptaene-5,10-dione)

INCHI for NP0236531 ((1s,6s,7r)-4-chloro-7-hydroxy-2',4',11-trioxaspiro[tricyclo[4.4.1.0¹,⁶]undecane-2,3'-tricyclo[7.3.1.0⁵,¹³]tridecane]-1'(13'),3,5',7',8,9',11'-heptaene-5,10-dione)

Structure for NP0236531 ((1s,6s,7r)-4-chloro-7-hydroxy-2',4',11-trioxaspiro[tricyclo[4.4.1.0¹,⁶]undecane-2,3'-tricyclo[7.3.1.0⁵,¹³]tridecane]-1'(13'),3,5',7',8,9',11'-heptaene-5,10-dione)

3D Structure for NP0236531 ((1s,6s,7r)-4-chloro-7-hydroxy-2',4',11-trioxaspiro[tricyclo[4.4.1.0¹,⁶]undecane-2,3'-tricyclo[7.3.1.0⁵,¹³]tridecane]-1'(13'),3,5',7',8,9',11'-heptaene-5,10-dione)