NP-MRD: Showing NP-Card for [4-(5-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-2-hydroxy-3,8,12-trioxo-9-oxatetracyclo[5.5.1.0²,⁶.0¹⁰,¹³]tridec-4-en-13-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid (NP0292023)

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Record Information

Version

1.0

Created at

2022-09-09 23:21:45 UTC

Updated at

2022-09-09 23:21:46 UTC

NP-MRD ID

NP0292023

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[4-(5-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-2-hydroxy-3,8,12-trioxo-9-oxatetracyclo[5.5.1.0²,⁶.0¹⁰,¹³]tridec-4-en-13-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid

Description

2-[4-(13-{5-[Carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl}-2-hydroxy-3,8,12-trioxo-9-oxatetracyclo[5.5.1.0²,⁶.0¹⁰,¹³]Tridec-4-en-5-yl)-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. [4-(5-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-2-hydroxy-3,8,12-trioxo-9-oxatetracyclo[5.5.1.0²,⁶.0¹⁰,¹³]tridec-4-en-13-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid is found in Chalciporus piperatus. 2-[4-(13-{5-[Carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl}-2-hydroxy-3,8,12-trioxo-9-oxatetracyclo[5.5.1.0²,⁶.0¹⁰,¹³]Tridec-4-en-5-yl)-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241512162D          

 53 60  0  0  0  0            999 V2000
    4.9514   -4.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589   -3.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6062   -3.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782   -3.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563   -2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5437   -1.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0529   -0.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099   -1.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0418   -0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299    0.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837    1.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684    2.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961    0.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 37 38  2  0  0  0  0
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 42 43  2  0  0  0  0
 37 43  1  0  0  0  0
 32 44  1  0  0  0  0
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 29 45  1  0  0  0  0
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 52 53  2  0  0  0  0
 47 53  1  0  0  0  0
M  END

     RDKit          3D

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 15 59  1  0
M  END


  Mrv1533004241512162D          

 53 60  0  0  0  0            999 V2000
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    3.8563   -2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5437   -1.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0529   -0.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099   -1.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055   -1.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418   -0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299    0.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837    1.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684    2.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961    0.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -0.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -0.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643   -1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447   -1.9470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2461   -1.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673   -0.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109    0.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749    1.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338    1.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492   -0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471   -1.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    0.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629    0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8663    0.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7414    0.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1246    1.4468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920   -0.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -1.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463   -2.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456   -2.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1309   -3.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181   -2.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -1.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518    0.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274    0.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771    1.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899   -3.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058   -4.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530   -4.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -3.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -4.3586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -3.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -2.8069    0.0000 C   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
  4  2  1  4  0  0  0
  4  5  2  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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 30  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 37 43  1  0  0  0  0
 32 44  1  0  0  0  0
 44 45  1  0  0  0  0
 29 45  1  0  0  0  0
 45 46  2  0  0  0  0
  4 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 47 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292023

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C(=C1OC(=O)C(=C1O)C1=CC(=O)C2(O)C1C1C(=O)OC3CC(=O)C2C13C1=C(O)C(OC1=O)=C(C(O)=O)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H22O17/c37-13-5-1-11(2-6-13)19(30(43)44)27-25(41)21(32(47)52-27)15-9-17(40)36(50)22(15)23-33(48)51-18-10-16(39)29(36)35(18,23)24-26(42)28(53-34(24)49)20(31(45)46)12-3-7-14(38)8-4-12/h1-9,18,22-23,29,37-38,41-42,50H,10H2,(H,43,44)(H,45,46)

> <INCHI_KEY>
SVYYSNVOFSSGHF-UHFFFAOYSA-N

> <FORMULA>
C36H22O17

> <MOLECULAR_WEIGHT>
726.555

> <EXACT_MASS>
726.085699248

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
67.04252571075742

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-(5-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl}-2-hydroxy-3,8,12-trioxo-9-oxatetracyclo[5.5.1.0²,⁶.0¹⁰,¹³]tridec-4-en-13-yl)-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
0.00882190366666688

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.942523812308585

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3408809129885397

> <JCHEM_PKA_STRONGEST_BASIC>
-6.012688045833781

> <JCHEM_POLAR_SURFACE_AREA>
288.78999999999996

> <JCHEM_REFRACTIVITY>
173.42199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(5-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-2-hydroxy-3,8,12-trioxo-9-oxatetracyclo[5.5.1.0²,⁶.0¹⁰,¹³]tridec-4-en-13-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0       9.243  -8.617   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.883  -6.956   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.465  -7.284   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.426  -5.785   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.198  -3.890   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.482  -3.039   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.068  -1.555   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.432  -0.605   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.530  -1.490   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.992  -3.151   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.490  -2.876   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.678  -0.424   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.216   1.236   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.010   2.194   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.354   3.900   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.726   1.124   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.662   2.607   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.140  -0.141   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.856  -1.096   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.987  -2.421   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.830  -3.634   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.459  -2.040   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.312  -0.460   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.394   0.960   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.700   2.092   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.436   3.253   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.141   1.435   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.772  -0.038   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.253   0.382   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.464  -0.570   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.635  -2.145   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.743   0.287   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.584   0.064   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.084   1.135   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.717   1.538   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.566   2.701   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.452  -1.761   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.810  -2.488   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.860  -4.027   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.552  -4.840   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.711  -6.688   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.194  -4.113   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.144  -2.574   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.323   1.769   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.784   1.827   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.691   3.586   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.768  -6.141   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.611  -7.673   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.206  -8.304   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.957  -7.402   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.510  -8.136   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       3.114  -5.870   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.520  -5.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   47                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   12                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   27                                             
CONECT   17   16                                                            
CONECT   18   16   12   19                                                  
CONECT   19   18   20   28                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   16   28                                                  
CONECT   28   27   19   23   29                                             
CONECT   29   28   30   45                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   44                                                  
CONECT   33   32   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   33   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   37                                                       
CONECT   44   32   45                                                       
CONECT   45   44   29   46                                                  
CONECT   46   45                                                            
CONECT   47    4   48   53                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   47                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  120    0
END

View in JSmol

Synonyms

Value	Source
2-[4-(13-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl}-2-hydroxy-3,8,12-trioxo-9-oxatetracyclo[5.5.1.0,.0,]tridec-4-en-5-yl)-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetate	Generator
2-[4-(13-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl}-2-hydroxy-3,8,12-trioxo-9-oxatetracyclo[5.5.1.0²,⁶.0¹⁰,¹³]tridec-4-en-5-yl)-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetate	Generator

Chemical Formula

C₃₆H₂₂O₁₇

Average Mass

726.5550 Da

Monoisotopic Mass

726.08570 Da

IUPAC Name

2-[4-(5-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl}-2-hydroxy-3,8,12-trioxo-9-oxatetracyclo[5.5.1.0²,⁶.0¹⁰,¹³]tridec-4-en-13-yl)-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

OC(=O)C(=C1OC(=O)C(=C1O)C1=CC(=O)C2(O)C1C1C(=O)OC3CC(=O)C2C13C1=C(O)C(OC1=O)=C(C(O)=O)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C36H22O17/c37-13-5-1-11(2-6-13)19(30(43)44)27-25(41)21(32(47)52-27)15-9-17(40)36(50)22(15)23-33(48)51-18-10-16(39)29(36)35(18,23)24-26(42)28(53-34(24)49)20(31(45)46)12-3-7-14(38)8-4-12/h1-9,18,22-23,29,37-38,41-42,50H,10H2,(H,43,44)(H,45,46)

InChI Key

SVYYSNVOFSSGHF-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

Species Name	Source	Reference
Chalciporus piperatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Pentacarboxylic acid or derivatives
Terpene lactone
Sesquiterpenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
2-furanone
Gamma butyrolactone
Benzenoid
Cyclic alcohol
Dihydrofuran
Enol ester
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Tetrahydrofuran
Lactone
Ketone
Carboxylic acid ester
Enol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Organic oxide
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
logP	2.11	ALOGPS
logP	0.0088	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	2.34	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	288.79 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	173.42 m³·mol⁻¹	ChemAxon
Polarizability	67.04 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [4-(5-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-2-hydroxy-3,8,12-trioxo-9-oxatetracyclo[5.5.1.0²,⁶.0¹⁰,¹³]tridec-4-en-13-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid (NP0292023)

MOL for NP0292023 ([4-(5-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-2-hydroxy-3,8,12-trioxo-9-oxatetracyclo[5.5.1.0²,⁶.0¹⁰,¹³]tridec-4-en-13-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

3D MOL for NP0292023 ([4-(5-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-2-hydroxy-3,8,12-trioxo-9-oxatetracyclo[5.5.1.0²,⁶.0¹⁰,¹³]tridec-4-en-13-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

3D SDF for NP0292023 ([4-(5-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-2-hydroxy-3,8,12-trioxo-9-oxatetracyclo[5.5.1.0²,⁶.0¹⁰,¹³]tridec-4-en-13-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

3D-SDF for NP0292023 ([4-(5-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-2-hydroxy-3,8,12-trioxo-9-oxatetracyclo[5.5.1.0²,⁶.0¹⁰,¹³]tridec-4-en-13-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

PDB for NP0292023 ([4-(5-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-2-hydroxy-3,8,12-trioxo-9-oxatetracyclo[5.5.1.0²,⁶.0¹⁰,¹³]tridec-4-en-13-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

3D PDB for NP0292023 ([4-(5-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-2-hydroxy-3,8,12-trioxo-9-oxatetracyclo[5.5.1.0²,⁶.0¹⁰,¹³]tridec-4-en-13-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

SMILES for NP0292023 ([4-(5-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-2-hydroxy-3,8,12-trioxo-9-oxatetracyclo[5.5.1.0²,⁶.0¹⁰,¹³]tridec-4-en-13-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

INCHI for NP0292023 ([4-(5-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-2-hydroxy-3,8,12-trioxo-9-oxatetracyclo[5.5.1.0²,⁶.0¹⁰,¹³]tridec-4-en-13-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

Structure for NP0292023 ([4-(5-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-2-hydroxy-3,8,12-trioxo-9-oxatetracyclo[5.5.1.0²,⁶.0¹⁰,¹³]tridec-4-en-13-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

3D Structure for NP0292023 ([4-(5-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-2-hydroxy-3,8,12-trioxo-9-oxatetracyclo[5.5.1.0²,⁶.0¹⁰,¹³]tridec-4-en-13-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)