NP-MRD: Showing NP-Card for 4,5-dihydroxy-6-{[4-hydroxy-5-(hydroxymethyl)-2-(6-hydroxypurin-9-yl)oxolan-3-yl]oxy}-2-methyloxan-3-yl 9-(octa-2,4-dienoyloxy)deca-2,4,7-trienoate (NP0277575)

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Record Information

Version

2.0

Created at

2022-09-09 02:17:56 UTC

Updated at

2022-09-09 02:17:56 UTC

NP-MRD ID

NP0277575

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-dihydroxy-6-{[4-hydroxy-5-(hydroxymethyl)-2-(6-hydroxypurin-9-yl)oxolan-3-yl]oxy}-2-methyloxan-3-yl 9-(octa-2,4-dienoyloxy)deca-2,4,7-trienoate

Description

4,5-Dihydroxy-6-{[4-hydroxy-2-(6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy}-2-methyloxan-3-yl 9-(octa-2,4-dienoyloxy)deca-2,4,7-trienoate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. 4,5-Dihydroxy-6-{[4-hydroxy-2-(6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy}-2-methyloxan-3-yl 9-(octa-2,4-dienoyloxy)deca-2,4,7-trienoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161507292D          

 50 53  0  0  0  0            999 V2000
    8.7937  -15.6779    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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  4  3  1  4  0  0  0
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M  END

     RDKit          3D

 94 97  0  0  0  0  0  0  0  0999 V2000
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 50 94  1  0
 28 79  1  6
 30 80  1  6
 46 89  1  6
 47 90  1  0
 43 85  1  1
 44 86  1  0
 44 87  1  0
 45 88  1  0
 31 81  1  6
 33 82  1  0
 39 84  1  0
 38 83  1  0
 26 77  1  6
 27 78  1  0
 24 75  1  6
 25 76  1  0
M  END


  Mrv1533004161507292D          

 50 53  0  0  0  0            999 V2000
    8.7937  -15.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3812  -14.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7937  -14.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3812  -13.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7937  -12.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3812  -12.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7937  -11.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3812  -10.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7937   -9.9622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5562  -10.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1437   -9.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5562   -9.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3187   -9.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9062   -9.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812   -9.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687   -8.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812   -7.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687   -7.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812   -6.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687   -5.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812   -4.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -5.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312   -4.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062   -4.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -5.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -4.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062   -3.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -3.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312   -3.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -4.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687   -4.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  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
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 37 46  1  0  0  0  0
 40 46  2  0  0  0  0
 27 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 23 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0277575

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC=CC=CC(=O)OC(C)C=CCC=CC=CC(=O)OC1C(C)OC(OC2C(O)C(CO)OC2N2C=NC3=C2N=CNC3=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H44N4O12/c1-4-5-6-8-12-15-23(40)46-20(2)14-11-9-7-10-13-16-24(41)49-29-21(3)47-34(28(44)27(29)43)50-30-26(42)22(17-39)48-33(30)38-19-37-25-31(38)35-18-36-32(25)45/h6-8,10-16,18-22,26-30,33-34,39,42-44H,4-5,9,17H2,1-3H3,(H,35,36,45)

> <INCHI_KEY>
KZAQVIOGOYWYER-UHFFFAOYSA-N

> <FORMULA>
C34H44N4O12

> <MOLECULAR_WEIGHT>
700.742

> <EXACT_MASS>
700.295572873

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
73.0708678095207

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-6-{[4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-3-yl]oxy}-2-methyloxan-3-yl 9-(octa-2,4-dienoyloxy)deca-2,4,7-trienoate

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.4834666576666655

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.195482197024704

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.933690630904328

> <JCHEM_PKA_STRONGEST_BASIC>
0.5839646993023454

> <JCHEM_POLAR_SURFACE_AREA>
220.49

> <JCHEM_REFRACTIVITY>
182.09910000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-{[4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy}-2-methyloxan-3-yl 9-(octa-2,4-dienoyloxy)deca-2,4,7-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      16.415 -29.265   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.645 -27.932   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.415 -26.598   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.645 -25.264   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.415 -23.931   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.645 -22.597   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.415 -21.263   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.645 -19.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      16.415 -18.596   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      14.105 -19.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      13.335 -18.596   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.105 -17.262   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.795 -18.596   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.025 -17.262   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.485 -17.262   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.715 -15.929   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.485 -14.595   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.715 -13.261   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.485 -11.928   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.715 -10.594   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.485  -9.260   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.175 -10.594   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.405  -9.260   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.865  -9.260   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.095 -10.594   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.095  -7.927   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.865  -6.593   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.095  -5.259   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.555  -5.259   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.650  -6.505   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.126  -7.970   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.185  -6.029   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.061  -6.934   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.468  -6.308   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.185  -4.489   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.924   1.777   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0       6.258  -0.533   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       4.924  -2.843   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.405  -6.593   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       7.175  -5.259   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       7.175  -7.927   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.715  -7.927   0.000  0.00  0.00           O+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   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   49                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   47                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36                                                       
CONECT   36   35   29   37                                                  
CONECT   37   36   38   46                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   37   40                                                  
CONECT   47   27   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   23   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

Value	Source
4,5-Dihydroxy-6-{[4-hydroxy-2-(6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy}-2-methyloxan-3-yl 9-(octa-2,4-dienoyloxy)deca-2,4,7-trienoic acid	Generator

Chemical Formula

C₃₄H₄₄N₄O₁₂

Average Mass

700.7420 Da

Monoisotopic Mass

700.29557 Da

IUPAC Name

4,5-dihydroxy-6-{[4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-3-yl]oxy}-2-methyloxan-3-yl 9-(octa-2,4-dienoyloxy)deca-2,4,7-trienoate

Traditional Name

4,5-dihydroxy-6-{[4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy}-2-methyloxan-3-yl 9-(octa-2,4-dienoyloxy)deca-2,4,7-trienoate

CAS Registry Number

Not Available

SMILES

CCCC=CC=CC(=O)OC(C)C=CCC=CC=CC(=O)OC1C(C)OC(OC2C(O)C(CO)OC2N2C=NC3=C2N=CNC3=O)C(O)C1O

InChI Identifier

InChI=1S/C34H44N4O12/c1-4-5-6-8-12-15-23(40)46-20(2)14-11-9-7-10-13-16-24(41)49-29-21(3)47-34(28(44)27(29)43)50-30-26(42)22(17-39)48-33(30)38-19-37-25-31(38)35-18-36-32(25)45/h6-8,10-16,18-22,26-30,33-34,39,42-44H,4-5,9,17H2,1-3H3,(H,35,36,45)

InChI Key

KZAQVIOGOYWYER-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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Pyrrolizidine
N-alkylpyrrolidine
Pyrrolidine
Tertiary alcohol
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Amino acid or derivatives
Carboxylic acid ester
Lactone
Tertiary amine
Tertiary aliphatic amine
Oxacycle
Azacycle
Organoheterocyclic compound
Carbonyl group
Alcohol
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic oxide
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.9	ALOGPS
logP	2.48	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.93	ChemAxon
pKa (Strongest Basic)	0.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	220.49 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	182.1 m³·mol⁻¹	ChemAxon
Polarizability	73.07 Å³	ChemAxon
Number of Rings	4	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-dihydroxy-6-{[4-hydroxy-5-(hydroxymethyl)-2-(6-hydroxypurin-9-yl)oxolan-3-yl]oxy}-2-methyloxan-3-yl 9-(octa-2,4-dienoyloxy)deca-2,4,7-trienoate (NP0277575)

MOL for NP0277575 (4,5-dihydroxy-6-{[4-hydroxy-5-(hydroxymethyl)-2-(6-hydroxypurin-9-yl)oxolan-3-yl]oxy}-2-methyloxan-3-yl 9-(octa-2,4-dienoyloxy)deca-2,4,7-trienoate)

3D MOL for NP0277575 (4,5-dihydroxy-6-{[4-hydroxy-5-(hydroxymethyl)-2-(6-hydroxypurin-9-yl)oxolan-3-yl]oxy}-2-methyloxan-3-yl 9-(octa-2,4-dienoyloxy)deca-2,4,7-trienoate)

3D SDF for NP0277575 (4,5-dihydroxy-6-{[4-hydroxy-5-(hydroxymethyl)-2-(6-hydroxypurin-9-yl)oxolan-3-yl]oxy}-2-methyloxan-3-yl 9-(octa-2,4-dienoyloxy)deca-2,4,7-trienoate)

3D-SDF for NP0277575 (4,5-dihydroxy-6-{[4-hydroxy-5-(hydroxymethyl)-2-(6-hydroxypurin-9-yl)oxolan-3-yl]oxy}-2-methyloxan-3-yl 9-(octa-2,4-dienoyloxy)deca-2,4,7-trienoate)

PDB for NP0277575 (4,5-dihydroxy-6-{[4-hydroxy-5-(hydroxymethyl)-2-(6-hydroxypurin-9-yl)oxolan-3-yl]oxy}-2-methyloxan-3-yl 9-(octa-2,4-dienoyloxy)deca-2,4,7-trienoate)

3D PDB for NP0277575 (4,5-dihydroxy-6-{[4-hydroxy-5-(hydroxymethyl)-2-(6-hydroxypurin-9-yl)oxolan-3-yl]oxy}-2-methyloxan-3-yl 9-(octa-2,4-dienoyloxy)deca-2,4,7-trienoate)

SMILES for NP0277575 (4,5-dihydroxy-6-{[4-hydroxy-5-(hydroxymethyl)-2-(6-hydroxypurin-9-yl)oxolan-3-yl]oxy}-2-methyloxan-3-yl 9-(octa-2,4-dienoyloxy)deca-2,4,7-trienoate)

INCHI for NP0277575 (4,5-dihydroxy-6-{[4-hydroxy-5-(hydroxymethyl)-2-(6-hydroxypurin-9-yl)oxolan-3-yl]oxy}-2-methyloxan-3-yl 9-(octa-2,4-dienoyloxy)deca-2,4,7-trienoate)

Structure for NP0277575 (4,5-dihydroxy-6-{[4-hydroxy-5-(hydroxymethyl)-2-(6-hydroxypurin-9-yl)oxolan-3-yl]oxy}-2-methyloxan-3-yl 9-(octa-2,4-dienoyloxy)deca-2,4,7-trienoate)

3D Structure for NP0277575 (4,5-dihydroxy-6-{[4-hydroxy-5-(hydroxymethyl)-2-(6-hydroxypurin-9-yl)oxolan-3-yl]oxy}-2-methyloxan-3-yl 9-(octa-2,4-dienoyloxy)deca-2,4,7-trienoate)