NP-MRD: Showing NP-Card for 3-(acetyloxy)-5-hydroxy-4-oxo-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0⁵,¹³]tridecane]-1'(13'),5',7',9',11'-pentaene-2-carboxylic acid (NP0265496)

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Record Information

Version

2.0

Created at

2022-09-08 09:30:00 UTC

Updated at

2022-09-08 09:30:01 UTC

NP-MRD ID

NP0265496

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(acetyloxy)-5-hydroxy-4-oxo-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0⁵,¹³]tridecane]-1'(13'),5',7',9',11'-pentaene-2-carboxylic acid

Description

Guignardin D belongs to the class of organic compounds known as naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. Based on a literature review very few articles have been published on Guignardin D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082211302D          

 31 35  0  0  0  0            999 V2000
    4.5519   -4.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -4.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4036   -3.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -3.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787   -2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163   -2.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592   -2.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -2.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -3.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5109   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538   -1.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -1.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236   -0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182    0.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753    1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377    0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431   -0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860   -0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055   -0.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680   -1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1197   -0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7821   -0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3499   -1.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304   -1.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358   -2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982   -2.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 12 21  2  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END

     RDKit          3D

 45 49  0  0  0  0  0  0  0  0999 V2000
   -5.1285   -2.6627    1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379   -1.6742    1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353   -1.2445    2.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858   -1.2215    0.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430   -0.2781    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -0.7585   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -2.2417   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928   -3.0497   -0.0578 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248   -2.7209   -0.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492    0.1052   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398   -0.1424    0.8737 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670   -0.4111    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117   -0.4939    1.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1561   -0.7624    1.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6530   -0.9549    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515   -0.8836   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -1.0909   -1.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872   -1.0071   -2.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485   -0.7358   -2.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741   -0.5298   -1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076   -0.6108   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506   -0.2603   -1.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    1.5248   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023    2.4371   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174    3.7887   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551    4.2889   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    3.4262    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2977    3.8674    0.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901    2.0460    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425    1.1387    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0969    1.5895    0.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2043   -3.2538    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1050   -2.1414    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9542   -3.2926    2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170   -3.0902   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596   -0.3328    2.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922   -0.8211    2.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6989   -1.1717    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -1.2996   -1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -1.1615   -3.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866   -0.6706   -3.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304    2.0862   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    4.4898   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790    5.3652   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833    4.8163    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  9  1  0
  7  8  2  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 22  1  0
 20 21  2  0
 10 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 30  5  1  0
 22 10  1  0
 29 23  1  0
 21 12  1  0
 21 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  9 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
 28 45  1  0
M  END


  Mrv1652309082211302D          

 31 35  0  0  0  0            999 V2000
    4.5519   -4.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -4.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4036   -3.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -3.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787   -2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163   -2.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592   -2.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -2.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -3.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5109   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538   -1.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -1.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236   -0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182    0.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753    1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377    0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431   -0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860   -0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055   -0.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680   -1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1197   -0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7821   -0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3499   -1.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304   -1.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358   -2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982   -2.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 12 21  2  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0265496

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1=C(C(O)=O)C2(OC3=CC=CC4=CC=CC(O2)=C34)C2=CC=CC(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H14O8/c1-11(24)29-21-19(22(27)28)23(13-7-4-8-14(25)18(13)20(21)26)30-15-9-2-5-12-6-3-10-16(31-23)17(12)15/h2-10,25H,1H3,(H,27,28)

> <INCHI_KEY>
MMCGVLZZEAAYNN-UHFFFAOYSA-N

> <FORMULA>
C23H14O8

> <MOLECULAR_WEIGHT>
418.357

> <EXACT_MASS>
418.068867411

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
40.21521407634907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(acetyloxy)-5-hydroxy-4-oxo-4H-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(12'),5',7',9'(13'),10'-pentaene-2-carboxylic acid

> <JCHEM_LOGP>
3.8725518516666657

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.339758241823144

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.481684481343668

> <JCHEM_PKA_STRONGEST_BASIC>
-4.772748901457635

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
106.25979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-5-hydroxy-4-oxo-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(12'),5',7',9'(13'),10'-pentaene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       8.497  -9.189   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.673  -7.659   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.087  -7.047   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.437  -6.741   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.614  -5.212   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.377  -4.294   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.964  -4.906   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.727  -3.988   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.787  -6.435   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.554  -2.764   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.140  -3.376   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.904  -2.458   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.491  -3.070   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.254  -2.152   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.431  -0.622   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.844  -0.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.021   1.520   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.434   2.132   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.670   1.214   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.494  -0.316   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.081  -0.928   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.730  -1.234   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.967  -2.152   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.144  -0.622   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.557  -0.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.793  -0.928   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.617  -2.458   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.853  -3.376   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.203  -3.070   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.027  -4.600   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.263  -5.518   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   30                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11   22   23                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   12   16                                                  
CONECT   22   20   10                                                       
CONECT   23   10   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   23   30                                                  
CONECT   30   29    5   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₁₄O₈

Average Mass

418.3570 Da

Monoisotopic Mass

418.06887 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=C(C(O)=O)C2(OC3=CC=CC4=CC=CC(O2)=C34)C2=CC=CC(O)=C2C1=O

InChI Identifier

InChI=1S/C23H14O8/c1-11(24)29-21-19(22(27)28)23(13-7-4-8-14(25)18(13)20(21)26)30-15-9-2-5-12-6-3-10-16(31-23)17(12)15/h2-10,25H,1H3,(H,27,28)

InChI Key

MMCGVLZZEAAYNN-UHFFFAOYSA-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 naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalenecarboxylic acids and derivatives

Direct Parent

Naphthalenecarboxylic acids

Alternative Parents

Substituents

2-naphthalenecarboxylic acid
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Ketal
Dicarboxylic acid or derivatives
Vinylogous acid
Enol ester
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

34981239

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101904188

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(acetyloxy)-5-hydroxy-4-oxo-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0⁵,¹³]tridecane]-1'(13'),5',7',9',11'-pentaene-2-carboxylic acid (NP0265496)

MOL for NP0265496 (3-(acetyloxy)-5-hydroxy-4-oxo-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0⁵,¹³]tridecane]-1'(13'),5',7',9',11'-pentaene-2-carboxylic acid)

3D MOL for NP0265496 (3-(acetyloxy)-5-hydroxy-4-oxo-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0⁵,¹³]tridecane]-1'(13'),5',7',9',11'-pentaene-2-carboxylic acid)

3D SDF for NP0265496 (3-(acetyloxy)-5-hydroxy-4-oxo-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0⁵,¹³]tridecane]-1'(13'),5',7',9',11'-pentaene-2-carboxylic acid)

3D-SDF for NP0265496 (3-(acetyloxy)-5-hydroxy-4-oxo-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0⁵,¹³]tridecane]-1'(13'),5',7',9',11'-pentaene-2-carboxylic acid)

PDB for NP0265496 (3-(acetyloxy)-5-hydroxy-4-oxo-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0⁵,¹³]tridecane]-1'(13'),5',7',9',11'-pentaene-2-carboxylic acid)

3D PDB for NP0265496 (3-(acetyloxy)-5-hydroxy-4-oxo-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0⁵,¹³]tridecane]-1'(13'),5',7',9',11'-pentaene-2-carboxylic acid)

SMILES for NP0265496 (3-(acetyloxy)-5-hydroxy-4-oxo-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0⁵,¹³]tridecane]-1'(13'),5',7',9',11'-pentaene-2-carboxylic acid)

INCHI for NP0265496 (3-(acetyloxy)-5-hydroxy-4-oxo-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0⁵,¹³]tridecane]-1'(13'),5',7',9',11'-pentaene-2-carboxylic acid)

Structure for NP0265496 (3-(acetyloxy)-5-hydroxy-4-oxo-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0⁵,¹³]tridecane]-1'(13'),5',7',9',11'-pentaene-2-carboxylic acid)

3D Structure for NP0265496 (3-(acetyloxy)-5-hydroxy-4-oxo-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0⁵,¹³]tridecane]-1'(13'),5',7',9',11'-pentaene-2-carboxylic acid)