NP-MRD: Showing NP-Card for Paecillin D (NP0332850)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-04-26 20:45:08 UTC

Updated at

2024-09-03 04:20:28 UTC

NP-MRD ID

NP0332850

Natural Product DOI

https://doi.org/10.57994/2127

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Paecillin D

Description

Paecillin D 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 Paecillin D.

Structure

MOL SDF PDB SMILES InChI

  Mrv2104 01082323222D          

 48 53  0  0  1  0            999 V2000
   -7.1627   -2.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4212   -2.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6927   -2.9048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2779   -1.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4609   -1.5902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0736   -0.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0993   -2.3317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6028   -1.6729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387   -3.8822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -3.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3815   -3.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4256    0.3627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9882   -0.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642    1.0467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1397    1.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722    1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    0.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314    1.8760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    0.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -1.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 31 37  1  0  0  0  0
 36 38  2  0  0  0  0
 30 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  2  0  0  0  0
 30 43  1  1  0  0  0
 43 44  1  0  0  0  0
 25 44  1  0  0  0  0
 44 45  2  0  0  0  0
 21 46  2  0  0  0  0
 17 46  1  0  0  0  0
 46 47  1  0  0  0  0
 16 48  2  0  0  0  0
M  END

  Mrv2104 01082323222D          

 48 53  0  0  1  0            999 V2000
   -7.1627   -2.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4212   -2.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6927   -2.9048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2779   -1.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4609   -1.5902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0736   -0.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0993   -2.3317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6028   -1.6729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387   -3.8822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -3.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3815   -3.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4256    0.3627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9882   -0.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642    1.0467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1397    1.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722    1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    0.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314    1.8760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    0.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -1.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 31 37  1  0  0  0  0
 36 38  2  0  0  0  0
 30 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  2  0  0  0  0
 30 43  1  1  0  0  0
 43 44  1  0  0  0  0
 25 44  1  0  0  0  0
 44 45  2  0  0  0  0
 21 46  2  0  0  0  0
 17 46  1  0  0  0  0
 46 47  1  0  0  0  0
 16 48  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332850

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(OC(=O)C[C@@H]1C)[C@]1(CC(=O)C2=C(O1)C=CC(=C2O)C1=C(O)C2=C(O[C@@](CC2=O)(C(=O)OC)[C@]2([H])OC(=O)C[C@@H]2C)C=C1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C32H30O14/c1-13-9-21(35)43-27(13)31(29(39)41-3)11-17(33)23-19(45-31)7-5-15(25(23)37)16-6-8-20-24(26(16)38)18(34)12-32(46-20,30(40)42-4)28-14(2)10-22(36)44-28/h5-8,13-14,27-28,37-38H,9-12H2,1-4H3/t13-,14-,27+,28+,31+,32+/m0/s1

> <INCHI_KEY>
OYMCWIDGOVGEEJ-MAVLABDMSA-N

> <FORMULA>
C32H30O14

> <MOLECULAR_WEIGHT>
638.578

> <EXACT_MASS>
638.163555646

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
63.1282634129307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R)-5-hydroxy-6-[(2R)-5-hydroxy-2-(methoxycarbonyl)-2-[(2R,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-2-[(2R,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-2-carboxylate

> <JCHEM_LOGP>
3.619092242666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.154266424796292

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.977934810815401

> <JCHEM_PKA_STRONGEST_BASIC>
-4.690015093386635

> <JCHEM_POLAR_SURFACE_AREA>
198.26

> <JCHEM_REFRACTIVITY>
151.25780000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R)-5-hydroxy-6-[(2R)-5-hydroxy-2-(methoxycarbonyl)-2-[(2R,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-1-benzopyran-6-yl]-2-[(2R,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-1-benzopyran-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JAN-23         0                                  
HETATM    1  O   UNK     0     -13.370  -5.374   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -11.986  -4.699   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -10.626  -5.422   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0     -11.719  -3.183   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.194  -2.968   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.471  -1.609   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.519  -4.353   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0      -8.592  -3.123   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -8.529  -6.067   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -7.539  -7.247   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.022  -6.979   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -10.045  -6.335   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.528   0.677   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0       5.578  -0.449   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0       3.667   1.954   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.128   2.008   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.615   3.167   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.062   2.641   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.008   1.102   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.339   3.502   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.518  -1.037   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.508   0.142   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.024  -0.125   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.044  -2.485   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2    7                                                       
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    3    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   10   11   15                                             
CONECT   10    9   18                                                       
CONECT   11    9   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11                                                            
CONECT   15    9   16                                                       
CONECT   16   15   17   48                                                  
CONECT   17   16   18   46                                                  
CONECT   18   17   10   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   46                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   44                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   22                                                       
CONECT   29   26   30                                                       
CONECT   30   29   31   39   43                                             
CONECT   31   30   32   33   37                                             
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   31                                                       
CONECT   38   36                                                            
CONECT   39   30   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39                                                            
CONECT   43   30   44                                                       
CONECT   44   43   25   45                                                  
CONECT   45   44                                                            
CONECT   46   21   17   47                                                  
CONECT   47   46                                                            
CONECT   48   16                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
Methyl (2S)-5-hydroxy-6-[(2S)-5-hydroxy-2-(methoxycarbonyl)-2-[(2R,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-2-[(2R,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid	Generator

Chemical Formula

C₃₂H₃₀O₁₄

Average Mass

638.5780 Da

Monoisotopic Mass

638.16356 Da

IUPAC Name

methyl (2R)-5-hydroxy-6-[(2R)-5-hydroxy-2-(methoxycarbonyl)-2-[(2R,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-2-[(2R,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-2-carboxylate

Traditional Name

methyl (2R)-5-hydroxy-6-[(2R)-5-hydroxy-2-(methoxycarbonyl)-2-[(2R,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-1-benzopyran-6-yl]-2-[(2R,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-1-benzopyran-2-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@]1(OC(=O)C[C@@H]1C)[C@]1(CC(=O)C2=C(O1)C=CC(=C2O)C1=C(O)C2=C(O[C@@](CC2=O)(C(=O)OC)[C@]2([H])OC(=O)C[C@@H]2C)C=C1)C(=O)OC

InChI Identifier

InChI=1S/C32H30O14/c1-13-9-21(35)43-27(13)31(29(39)41-3)11-17(33)23-19(45-31)7-5-15(25(23)37)16-6-8-20-24(26(16)38)18(34)12-32(46-20,30(40)42-4)28-14(2)10-22(36)44-28/h5-8,13-14,27-28,37-38H,9-12H2,1-4H3/t13-,14-,27+,28+,31+,32+/m0/s1

InChI Key

OYMCWIDGOVGEEJ-MAVLABDMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	moysesaraujo@ufam.edu.br	Federal University of Amazonas	Moysés Batista de Araújo Júnior	2024-04-26	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	moysesaraujo@ufam.edu.br	Federal University of Amazonas	Moysés Batista de Araújo Júnior	2024-04-26	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Talaromyces sp. VrTrb2 1.1		Not Available

Chemical Taxonomy

Description

This compound 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
Fatty alcohol ester
Chromone
1-benzopyran
Benzopyran
Chromane
Aryl alkyl ketone
Aryl ketone
Gamma-keto acid
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Dihydropyranone
Alkyl aryl ether
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
Pyran
Monosaccharide
Keto acid
Gamma butyrolactone
Beta-hydroxy ketone
Vinylogous acid
Alpha,beta-unsaturated ketone
Methyl ester
Tetrahydrofuran
Enone
Acryloyl-group
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	3.62	ChemAxon
pKa (Strongest Acidic)	7.98	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	198.26 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	151.26 m³·mol⁻¹	ChemAxon
Polarizability	63.13 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

163064408

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Paecillin D (NP0332850)

MOL for NP0332850 (Paecillin D)

3D MOL for NP0332850 (Paecillin D)

3D SDF for NP0332850 (Paecillin D)

3D-SDF for NP0332850 (Paecillin D)

PDB for NP0332850 (Paecillin D)

3D PDB for NP0332850 (Paecillin D)

SMILES for NP0332850 (Paecillin D)

INCHI for NP0332850 (Paecillin D)

Structure for NP0332850 (Paecillin D)

3D Structure for NP0332850 (Paecillin D)