NP-MRD: Showing NP-Card for 8-hydroxy-8-(9-hydroxy-4-methyl-2-oxo-5,6,7,8-tetrahydro-4h-3-benzoxecin-1-ylidene)octa-2,4,6-trienoic acid (NP0210849)

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Record Information

Version

2.0

Created at

2022-09-05 08:51:02 UTC

Updated at

2022-09-05 08:51:03 UTC

NP-MRD ID

NP0210849

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-hydroxy-8-(9-hydroxy-4-methyl-2-oxo-5,6,7,8-tetrahydro-4h-3-benzoxecin-1-ylidene)octa-2,4,6-trienoic acid

Description

8-Hydroxy-8-(9-hydroxy-4-methyl-2-oxo-2,4,5,6,7,8-hexahydro-1H-3-benzoxecin-1-ylidene)octa-2,4,6-trienoic acid belongs to the class of organic compounds known as oxocins. Oxocins are compounds containing an oxocin ring, which is a eight-member unsaturated aromatic ring containing one oxygen atom and seven carbon atoms. Based on a literature review very few articles have been published on 8-hydroxy-8-(9-hydroxy-4-methyl-2-oxo-2,4,5,6,7,8-hexahydro-1H-3-benzoxecin-1-ylidene)octa-2,4,6-trienoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052210512D          

 28 29  0  0  0  0            999 V2000
    6.3685    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    0.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    4.3005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777    4.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077    5.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    5.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275    6.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827    6.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227    6.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527    7.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883    3.3650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    1.9618    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 17 15  1  4  0  0  0
 17 18  2  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  2 28  1  0  0  0  0
M  END

     RDKit          3D

 52 53  0  0  0  0  0  0  0  0999 V2000
   -3.0638   -2.9787    1.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0182   -2.3724    0.5863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2678   -1.4945    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -0.9107   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644    0.5765   -0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8787    1.0762   -1.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132    1.8436   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279    3.0330   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9782    3.4112   -0.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    3.8231    0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854    3.3870    1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679    2.2138    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793    1.3985    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212    0.1827   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    0.1874   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727    1.4272    0.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -0.9190   -0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072   -0.7370   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -1.8979   -0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3620   -1.8284   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7480   -1.7514   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5393   -0.7039   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2021    0.6562    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0421    1.0812    0.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2103    1.6291    0.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737   -1.1151   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -1.6416   -1.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403   -1.7393    0.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332   -4.0085    1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771   -3.1238    2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7517   -2.3452    2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557   -3.2703   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1778   -2.0612    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1889   -0.6600    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3188   -1.1631   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445   -1.3843   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0454    1.0569   -1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2287    0.8627    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2523    0.3377   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669    1.7943   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4446    4.2497   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426    4.7417    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7808    4.0177    2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117    1.9672    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922    2.1808   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314   -1.8956   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    0.2194   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937   -2.8117   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4038   -3.2126   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3767   -2.6963   -0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6325   -0.9238   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1597    2.2913    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 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
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 25  1  0
 23 24  2  0
 14 26  1  0
 26 27  2  0
 26 28  1  0
 28  2  1  0
 13  7  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  6
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 25 52  1  0
M  END


  Mrv1652309052210512D          

 28 29  0  0  0  0            999 V2000
    6.3685    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    0.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    4.3005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777    4.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077    5.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    5.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275    6.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827    6.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227    6.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527    7.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883    3.3650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    1.9618    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 17 15  1  4  0  0  0
 17 18  2  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0210849

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCCCC2=C(O)C=CC=C2C(=C(O)C=CC=CC=CC(O)=O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O6/c1-15-9-6-7-10-16-17(11-8-13-18(16)23)21(22(27)28-15)19(24)12-4-2-3-5-14-20(25)26/h2-5,8,11-15,23-24H,6-7,9-10H2,1H3,(H,25,26)

> <INCHI_KEY>
JASBGADMEMUKAU-UHFFFAOYSA-N

> <FORMULA>
C22H24O6

> <MOLECULAR_WEIGHT>
384.428

> <EXACT_MASS>
384.157288493

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.02494927411888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxy-8-(9-hydroxy-4-methyl-2-oxo-2,4,5,6,7,8-hexahydro-1H-3-benzoxecin-1-ylidene)octa-2,4,6-trienoic acid

> <JCHEM_LOGP>
4.403805178666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.048459107828245

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.467804465355611

> <JCHEM_PKA_STRONGEST_BASIC>
-5.323966300883927

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
110.1886

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-8-(9-hydroxy-4-methyl-2-oxo-5,6,7,8-tetrahydro-4H-3-benzoxecin-1-ylidene)octa-2,4,6-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      11.888   4.535   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.880   3.371   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.384   1.916   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.376   0.752   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.863   1.043   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.359   2.498   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.847   2.789   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.839   1.625   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.343   0.170   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.327   1.916   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.822   3.371   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.831   4.535   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.343   4.244   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.351   5.408   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.847   6.863   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.855   8.028   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335   7.154   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.831   8.610   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.318   8.901   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.814  10.356   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.302  10.647   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.798  12.102   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.714  12.393   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.722  11.229   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.218  13.848   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.863   5.117   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.871   6.281   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.367   3.662   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13   15   26                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   14   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26    2                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

View in JSmol

Synonyms

Value	Source
8-Hydroxy-8-(9-hydroxy-4-methyl-2-oxo-2,4,5,6,7,8-hexahydro-1H-3-benzoxecin-1-ylidene)octa-2,4,6-trienoate	Generator

Chemical Formula

C₂₂H₂₄O₆

Average Mass

384.4280 Da

Monoisotopic Mass

384.15729 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1CCCCC2=C(O)C=CC=C2C(=C(O)C=CC=CC=CC(O)=O)C(=O)O1

InChI Identifier

InChI=1S/C22H24O6/c1-15-9-6-7-10-16-17(11-8-13-18(16)23)21(22(27)28-15)19(24)12-4-2-3-5-14-20(25)26/h2-5,8,11-15,23-24H,6-7,9-10H2,1H3,(H,25,26)

InChI Key

JASBGADMEMUKAU-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 oxocins. Oxocins are compounds containing an oxocin ring, which is a eight-member unsaturated aromatic ring containing one oxygen atom and seven carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxocins

Sub Class

Not Available

Direct Parent

Oxocins

Alternative Parents

Substituents

Oxocin
Medium-chain fatty acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Heterocyclic fatty acid
Hydroxy fatty acid
Phenol
Dicarboxylic acid or derivatives
Unsaturated fatty acid
Fatty acyl
Benzenoid
Fatty acid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Lactone
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Enol
Carboxylic acid
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen 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
logP	4.4	ChemAxon
pKa (Strongest Acidic)	4.47	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Hydrogen Acceptor Count	5	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

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

76211892

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-hydroxy-8-(9-hydroxy-4-methyl-2-oxo-5,6,7,8-tetrahydro-4h-3-benzoxecin-1-ylidene)octa-2,4,6-trienoic acid (NP0210849)

MOL for NP0210849 (8-hydroxy-8-(9-hydroxy-4-methyl-2-oxo-5,6,7,8-tetrahydro-4h-3-benzoxecin-1-ylidene)octa-2,4,6-trienoic acid)

3D MOL for NP0210849 (8-hydroxy-8-(9-hydroxy-4-methyl-2-oxo-5,6,7,8-tetrahydro-4h-3-benzoxecin-1-ylidene)octa-2,4,6-trienoic acid)

3D SDF for NP0210849 (8-hydroxy-8-(9-hydroxy-4-methyl-2-oxo-5,6,7,8-tetrahydro-4h-3-benzoxecin-1-ylidene)octa-2,4,6-trienoic acid)

3D-SDF for NP0210849 (8-hydroxy-8-(9-hydroxy-4-methyl-2-oxo-5,6,7,8-tetrahydro-4h-3-benzoxecin-1-ylidene)octa-2,4,6-trienoic acid)

PDB for NP0210849 (8-hydroxy-8-(9-hydroxy-4-methyl-2-oxo-5,6,7,8-tetrahydro-4h-3-benzoxecin-1-ylidene)octa-2,4,6-trienoic acid)

3D PDB for NP0210849 (8-hydroxy-8-(9-hydroxy-4-methyl-2-oxo-5,6,7,8-tetrahydro-4h-3-benzoxecin-1-ylidene)octa-2,4,6-trienoic acid)

SMILES for NP0210849 (8-hydroxy-8-(9-hydroxy-4-methyl-2-oxo-5,6,7,8-tetrahydro-4h-3-benzoxecin-1-ylidene)octa-2,4,6-trienoic acid)

INCHI for NP0210849 (8-hydroxy-8-(9-hydroxy-4-methyl-2-oxo-5,6,7,8-tetrahydro-4h-3-benzoxecin-1-ylidene)octa-2,4,6-trienoic acid)

Structure for NP0210849 (8-hydroxy-8-(9-hydroxy-4-methyl-2-oxo-5,6,7,8-tetrahydro-4h-3-benzoxecin-1-ylidene)octa-2,4,6-trienoic acid)

3D Structure for NP0210849 (8-hydroxy-8-(9-hydroxy-4-methyl-2-oxo-5,6,7,8-tetrahydro-4h-3-benzoxecin-1-ylidene)octa-2,4,6-trienoic acid)