NP-MRD: Showing NP-Card for 3,5,7-trihydroxy-6-(3-oxotetradec-4-en-1-yl)-1h-isoindole-4-carboxylic acid (NP0284087)

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Record Information

Version

2.0

Created at

2022-09-09 11:38:34 UTC

Updated at

2022-09-09 11:38:34 UTC

NP-MRD ID

NP0284087

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,5,7-trihydroxy-6-(3-oxotetradec-4-en-1-yl)-1h-isoindole-4-carboxylic acid

Description

3,5,7-Trihydroxy-6-(3-oxotetradec-4-en-1-yl)-1H-isoindole-4-carboxylic acid belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. Based on a literature review very few articles have been published on 3,5,7-trihydroxy-6-(3-oxotetradec-4-en-1-yl)-1H-isoindole-4-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092213382D          

 30 31  0  0  0  0            999 V2000
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7885   -8.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0435   -9.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2734   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7885   -7.5826    0.0000 C   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  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 21 25  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 19 30  1  0  0  0  0
M  END

     RDKit          3D

 61 62  0  0  0  0  0  0  0  0999 V2000
    7.8908    2.6929    0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6608    2.0763   -0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0375    0.7005   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7003    0.8354    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9863   -0.4945    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242   -1.1015   -1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0226   -2.4187   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6842   -2.3602   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184   -1.4517   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052   -1.4240   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -2.1374    0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073   -2.1131    1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820   -2.8027    2.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219   -1.2811    0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4580   -1.4286    1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5582   -0.5625    1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2863   -0.9377    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933   -2.1448   -0.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2736   -0.0692   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5327    1.1475    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7840    1.5455    1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0460    2.8246    1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3654    3.1798    2.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9961    3.7412    1.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8140    0.6831    1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0156    0.9367    2.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6161    1.7891   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2314    3.0073   -0.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9800    1.0118   -1.5340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2152   -0.2010   -1.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9737    3.0006    0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6972    2.0246    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952    3.6207    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981    2.7250   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5679    2.1020   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057   -0.0308   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8899    0.3724   -1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038    1.5508   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8602    1.2835    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5215   -1.1856    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9975   -0.2774    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136   -0.4340   -1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6758   -1.2625   -1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550   -3.1167   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036   -2.8675   -2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -1.9657    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706   -3.3892   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812   -1.7666   -2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860   -0.3995   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204   -0.8149   -0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075   -2.7553    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927   -0.2226    0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864   -1.5564   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573   -1.1968    2.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7754   -2.4888    1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3969   -2.7779   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7798    4.7023    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933    1.7002    3.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3218    3.6264   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8647   -1.0953   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6718   -0.3476   -2.5154 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
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 27 28  1  0
 27 29  2  0
 29 30  1  0
 20 21  1  0
 21 22  1  0
 22 24  1  0
 22 23  2  0
 21 25  2  0
 25 26  1  0
 25 16  1  0
 30 19  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 18 56  1  0
 28 59  1  0
 30 60  1  0
 30 61  1  0
 24 57  1  0
 26 58  1  0
M  END


  Mrv1652309092213382D          

 30 31  0  0  0  0            999 V2000
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7885   -8.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0435   -9.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2734   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7885   -7.5826    0.0000 C   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  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 21 25  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0284087

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC=CC(=O)CCC1=C(O)C2=C(C(O)=NC2)C(C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H31NO6/c1-2-3-4-5-6-7-8-9-10-11-15(25)12-13-16-20(26)17-14-24-22(28)18(17)19(21(16)27)23(29)30/h10-11,26-27H,2-9,12-14H2,1H3,(H,24,28)(H,29,30)

> <INCHI_KEY>
ULFALXMSXVAKOT-UHFFFAOYSA-N

> <FORMULA>
C23H31NO6

> <MOLECULAR_WEIGHT>
417.502

> <EXACT_MASS>
417.215137722

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
46.64116591039514

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-6-(3-oxotetradec-4-en-1-yl)-1H-isoindole-4-carboxylic acid

> <JCHEM_LOGP>
5.315714589570848

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.118072729726572

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3564073578490525

> <JCHEM_PKA_STRONGEST_BASIC>
3.089345701731749

> <JCHEM_POLAR_SURFACE_AREA>
127.42

> <JCHEM_REFRACTIVITY>
116.91629999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,5,7-trihydroxy-6-(3-oxotetradec-4-en-1-yl)-1H-isoindole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      21.339 -12.320   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.674 -13.860   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      26.674 -12.320   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      28.007 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      25.340 -19.250   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      28.007 -19.250   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      24.006 -16.940   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      29.472 -16.646   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      29.948 -18.111   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      30.377 -15.400   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      29.472 -14.154   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   30                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   21   16   26                                                  
CONECT   26   25                                                            
CONECT   27   20   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   19                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

View in JSmol

Synonyms

Value	Source
3,5,7-Trihydroxy-6-(3-oxotetradec-4-en-1-yl)-1H-isoindole-4-carboxylate	Generator

Chemical Formula

C₂₃H₃₁NO₆

Average Mass

417.5020 Da

Monoisotopic Mass

417.21514 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC=CC(=O)CCC1=C(O)C2=C(C(O)=NC2)C(C(O)=O)=C1O

InChI Identifier

InChI=1S/C23H31NO6/c1-2-3-4-5-6-7-8-9-10-11-15(25)12-13-16-20(26)17-14-24-22(28)18(17)19(21(16)27)23(29)30/h10-11,26-27H,2-9,12-14H2,1H3,(H,24,28)(H,29,30)

InChI Key

ULFALXMSXVAKOT-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 hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

Dihydroxybenzoic acid
Hydroxybenzoic acid
Salicylic acid or derivatives
Isoindole
Isoindole or derivatives
Phenol
Vinylogous acid
Cyclic carboximidic acid
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Polyol
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Organic 1,3-dipolar compound
Carboxylic acid
Carboxylic acid derivative
Azacycle
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen 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

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

72748058

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,5,7-trihydroxy-6-(3-oxotetradec-4-en-1-yl)-1h-isoindole-4-carboxylic acid (NP0284087)

MOL for NP0284087 (3,5,7-trihydroxy-6-(3-oxotetradec-4-en-1-yl)-1h-isoindole-4-carboxylic acid)

3D MOL for NP0284087 (3,5,7-trihydroxy-6-(3-oxotetradec-4-en-1-yl)-1h-isoindole-4-carboxylic acid)

3D SDF for NP0284087 (3,5,7-trihydroxy-6-(3-oxotetradec-4-en-1-yl)-1h-isoindole-4-carboxylic acid)

3D-SDF for NP0284087 (3,5,7-trihydroxy-6-(3-oxotetradec-4-en-1-yl)-1h-isoindole-4-carboxylic acid)

PDB for NP0284087 (3,5,7-trihydroxy-6-(3-oxotetradec-4-en-1-yl)-1h-isoindole-4-carboxylic acid)

3D PDB for NP0284087 (3,5,7-trihydroxy-6-(3-oxotetradec-4-en-1-yl)-1h-isoindole-4-carboxylic acid)

SMILES for NP0284087 (3,5,7-trihydroxy-6-(3-oxotetradec-4-en-1-yl)-1h-isoindole-4-carboxylic acid)

INCHI for NP0284087 (3,5,7-trihydroxy-6-(3-oxotetradec-4-en-1-yl)-1h-isoindole-4-carboxylic acid)

Structure for NP0284087 (3,5,7-trihydroxy-6-(3-oxotetradec-4-en-1-yl)-1h-isoindole-4-carboxylic acid)

3D Structure for NP0284087 (3,5,7-trihydroxy-6-(3-oxotetradec-4-en-1-yl)-1h-isoindole-4-carboxylic acid)