NP-MRD: Showing NP-Card for (2e)-4-({4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(18),3(8),4,6,11,13-hexaen-12-yl}methoxy)-4-oxobut-2-enoic acid (NP0302269)

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Record Information

Version

2.0

Created at

2022-09-10 15:42:09 UTC

Updated at

2022-09-10 15:42:09 UTC

NP-MRD ID

NP0302269

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-4-({4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(18),3(8),4,6,11,13-hexaen-12-yl}methoxy)-4-oxobut-2-enoic acid

Description

Quaesitic acid, also known as quaesitate, belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on Quaesitic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102217422D          

 35 38  0  0  0  0            999 V2000
    7.8698   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4270   -0.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8085    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    1.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7473    1.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416    1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0988    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746    1.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028   -0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346   -1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9211   -1.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574   -1.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564   -0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922   -2.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1470   -3.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4859   -3.9329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9049   -3.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0018   -4.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597   -4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4208   -4.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8566   -5.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374   -1.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -1.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405   -0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0016    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7596   -0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398    0.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366    0.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128    1.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116    0.9342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856   -0.1187    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  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
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END

     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   -3.4123   -4.0712    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019   -2.6442    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1203   -2.2444   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5089   -0.9019   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8631   -0.6170   -0.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5651    0.1014   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9742    1.5136   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679    2.4657   -0.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2390   -0.2620   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785   -1.6163    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561   -2.1643    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -3.2782    0.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927   -1.5122   -0.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158   -0.1281   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581    0.1165   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072   -1.0750   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700   -0.9055   -0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716   -0.5952    0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077   -0.4659    1.9809 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6060   -0.4252    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919   -0.5592   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305   -0.3851   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3180   -0.1062    0.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4842   -0.5190   -1.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412    1.3711   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157    1.6393   -0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408    2.4274    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170    2.2010    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101    0.9079   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    0.8829   -0.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784    3.5129    0.2568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8271    3.5085    1.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392    4.4596    0.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774    3.8529    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118    4.4353    0.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242   -4.4528   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3907   -4.6124   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619   -4.5002    1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9069   -3.0120   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2114    0.3083   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0237    1.8142   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045   -1.4999   -1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760   -1.8590    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1144   -0.1804    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7638   -0.8046   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7546    0.3063   -1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982    2.5520    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765    3.7566   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262    3.2638    2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 24  1  0
 22 23  2  0
 15 25  1  0
 25 26  1  0
 25 27  2  0
 27 34  1  0
 34 35  2  0
 34 33  1  0
 33 31  1  0
 31 32  1  0
 31 28  1  0
 28 29  2  0
 29 30  1  0
 10  2  1  0
 29 14  1  0
 30  9  1  0
 28 27  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  5 40  1  0
  7 41  1  0
 16 42  1  0
 16 43  1  0
 20 44  1  0
 21 45  1  0
 24 46  1  0
 26 47  1  0
 31 48  1  6
 32 49  1  0
M  END


  Mrv1652309102217422D          

 35 38  0  0  0  0            999 V2000
    7.8698   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4270   -0.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8085    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    1.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7473    1.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416    1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0988    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746    1.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028   -0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346   -1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9211   -1.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574   -1.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564   -0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922   -2.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1470   -3.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4859   -3.9329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9049   -3.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0018   -4.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597   -4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4208   -4.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8566   -5.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374   -1.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -1.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405   -0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0016    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7596   -0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398    0.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366    0.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128    1.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116    0.9342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856   -0.1187    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  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
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0302269

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(O)=C(C=O)C2=C1C(=O)OC1=C(COC(=O)\C=C\C(O)=O)C(O)=C3C(=O)OC(O)C3=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C22H14O13/c1-7-4-10(24)8(5-23)17-13(7)20(29)34-18-9(6-32-12(27)3-2-11(25)26)16(28)14-15(19(18)33-17)22(31)35-21(14)30/h2-5,22,24,28,31H,6H2,1H3,(H,25,26)/b3-2+

> <INCHI_KEY>
WTTKLUBBGWMOHA-NSCUHMNNSA-N

> <FORMULA>
C22H14O13

> <MOLECULAR_WEIGHT>
486.341

> <EXACT_MASS>
486.043440511

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
44.22887760929193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-({4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0^{3,8}.0^{14,18}]octadeca-1(11),3(8),4,6,12,14(18)-hexaen-12-yl}methoxy)-4-oxobut-2-enoic acid

> <JCHEM_LOGP>
3.1605363693333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.247953190590888

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.195158318050266

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8339456255182154

> <JCHEM_POLAR_SURFACE_AREA>
203.18999999999994

> <JCHEM_REFRACTIVITY>
113.17119999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-({4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0^{3,8}.0^{14,18}]octadeca-1(11),3(8),4,6,12,14(18)-hexaen-12-yl}methoxy)-4-oxobut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      14.690  -1.905   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.864  -0.605   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.576   0.760   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.750   2.060   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.462   3.425   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.211   1.994   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.385   3.293   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.846   3.227   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.499   0.628   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.325  -0.671   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.825  -2.128   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.919  -3.211   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      10.374  -2.644   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.065  -1.832   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.831  -2.753   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.012  -4.283   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.427  -4.891   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.608  -6.420   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.374  -7.341   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.023  -7.028   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.203  -8.558   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.618  -9.166   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.852  -8.244   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.799 -10.695   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.416  -2.145   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.182  -3.066   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.236  -0.616   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.470   0.305   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.885  -0.303   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.968   0.792   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.975   1.764   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.864   3.021   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.435   1.744   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.978   0.273   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.520  -0.222   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   30                                                  
CONECT   10    9    2   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   29                                                  
CONECT   15   14   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   15   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   34                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28   14   30                                                  
CONECT   30   29    9                                                       
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   27   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

View in JSmol

Synonyms

Value	Source
Quaesitate	Generator

Chemical Formula

C₂₂H₁₄O₁₃

Average Mass

486.3410 Da

Monoisotopic Mass

486.04344 Da

IUPAC Name

(2E)-4-({4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0^{3,8}.0^{14,18}]octadeca-1(11),3(8),4,6,12,14(18)-hexaen-12-yl}methoxy)-4-oxobut-2-enoic acid

Traditional Name

(2E)-4-({4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0^{3,8}.0^{14,18}]octadeca-1(11),3(8),4,6,12,14(18)-hexaen-12-yl}methoxy)-4-oxobut-2-enoic acid

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=C(C=O)C2=C1C(=O)OC1=C(COC(=O)\C=C\C(O)=O)C(O)=C3C(=O)OC(O)C3=C1O2

InChI Identifier

InChI=1S/C22H14O13/c1-7-4-10(24)8(5-23)17-13(7)20(29)34-18-9(6-32-12(27)3-2-11(25)26)16(28)14-15(19(18)33-17)22(31)35-21(14)30/h2-5,22,24,28,31H,6H2,1H3,(H,25,26)/b3-2+

InChI Key

WTTKLUBBGWMOHA-NSCUHMNNSA-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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Diaryl ether
Benzofuranone
Isobenzofuranone
Phthalide
Isocoumaran
1-hydroxy-2-unsubstituted benzenoid
1,4-dioxepine
Dioxepine
Fatty acid ester
Aryl-aldehyde
Fatty acyl
Benzenoid
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Hemiacetal
Carboxylic acid ester
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Organic oxygen compound
Hydrocarbon derivative
Aldehyde
Organic oxide
Carbonyl group
Organooxygen 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	3.16	ChemAxon
pKa (Strongest Acidic)	2.2	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	203.19 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	113.17 m³·mol⁻¹	ChemAxon
Polarizability	44.23 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

78435518

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100950189

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-4-({4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(18),3(8),4,6,11,13-hexaen-12-yl}methoxy)-4-oxobut-2-enoic acid (NP0302269)

MOL for NP0302269 ((2e)-4-({4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(18),3(8),4,6,11,13-hexaen-12-yl}methoxy)-4-oxobut-2-enoic acid)

3D MOL for NP0302269 ((2e)-4-({4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(18),3(8),4,6,11,13-hexaen-12-yl}methoxy)-4-oxobut-2-enoic acid)

3D SDF for NP0302269 ((2e)-4-({4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(18),3(8),4,6,11,13-hexaen-12-yl}methoxy)-4-oxobut-2-enoic acid)

3D-SDF for NP0302269 ((2e)-4-({4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(18),3(8),4,6,11,13-hexaen-12-yl}methoxy)-4-oxobut-2-enoic acid)

PDB for NP0302269 ((2e)-4-({4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(18),3(8),4,6,11,13-hexaen-12-yl}methoxy)-4-oxobut-2-enoic acid)

3D PDB for NP0302269 ((2e)-4-({4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(18),3(8),4,6,11,13-hexaen-12-yl}methoxy)-4-oxobut-2-enoic acid)

SMILES for NP0302269 ((2e)-4-({4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(18),3(8),4,6,11,13-hexaen-12-yl}methoxy)-4-oxobut-2-enoic acid)

INCHI for NP0302269 ((2e)-4-({4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(18),3(8),4,6,11,13-hexaen-12-yl}methoxy)-4-oxobut-2-enoic acid)

Structure for NP0302269 ((2e)-4-({4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(18),3(8),4,6,11,13-hexaen-12-yl}methoxy)-4-oxobut-2-enoic acid)

3D Structure for NP0302269 ((2e)-4-({4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(18),3(8),4,6,11,13-hexaen-12-yl}methoxy)-4-oxobut-2-enoic acid)