NP-MRD: Showing NP-Card for 2-O-Protocatechuoylalphitolic acid (NP0335140)

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Record Information

Version

2.0

Created at

2024-09-11 00:05:10 UTC

Updated at

2024-09-11 00:05:10 UTC

NP-MRD ID

NP0335140

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-O-Protocatechuoylalphitolic acid

Description

Based on a literature review very few articles have been published on 2-O-Protocatechuoylalphitolic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262302372D          

 44 49  0  0  0  0            999 V2000
    0.3602   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -2.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888   -0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -0.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -0.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    2.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381    2.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309    1.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752    0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888    0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039    0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    1.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104    1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458    0.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861   -0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544    0.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189   -0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039   -0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039   -1.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841   -2.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -2.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759   -2.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -2.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7727   -0.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -1.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093    0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9229    0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393    0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9229   -0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544    0.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215    1.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 40 43  1  0  0  0  0
 41 42  2  0  0  0  0
M  END


  Mrv2104 05262302372D          

 44 49  0  0  0  0            999 V2000
    0.3602   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -2.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888   -0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -0.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -0.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    2.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381    2.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309    1.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752    0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888    0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039    0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    1.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104    1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458    0.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861   -0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544    0.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189   -0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039   -0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039   -1.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841   -2.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -2.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759   -2.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -2.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7727   -0.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -1.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093    0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9229    0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393    0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9229   -0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544    0.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215    1.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 40 43  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335140

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC(O)=C(O)C=C6)C(O)C(C)(C)C5CCC34C)C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C37H52O7/c1-20(2)22-12-15-37(32(42)43)17-16-35(6)23(29(22)37)9-11-28-34(5)19-26(44-31(41)21-8-10-24(38)25(39)18-21)30(40)33(3,4)27(34)13-14-36(28,35)7/h8,10,18,22-23,26-30,38-40H,1,9,11-17,19H2,2-7H3,(H,42,43)

> <INCHI_KEY>
MKDOBXUKRMFQNI-UHFFFAOYNA-N

> <FORMULA>
C37H52O7

> <MOLECULAR_WEIGHT>
608.816

> <EXACT_MASS>
608.371304014

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
68.02320140366609

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-(3,4-dihydroxybenzoyloxy)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

> <JCHEM_LOGP>
7.453004678333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.556581421042152

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.748244906549395

> <JCHEM_PKA_STRONGEST_BASIC>
-3.350867104032131

> <JCHEM_POLAR_SURFACE_AREA>
124.28999999999999

> <JCHEM_REFRACTIVITY>
167.77079999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
10-(3,4-dihydroxybenzoyloxy)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       0.672  -3.394   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.007  -4.165   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.339  -3.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.339  -1.854   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.672  -0.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.672  -1.854   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.660  -1.084   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.994  -1.854   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.329  -1.084   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.773   5.343   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.298   3.877   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.791   3.556   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.007  -1.084   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.007   0.456   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.339   1.226   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.674   0.456   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.009   1.226   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.327   2.732   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.859   2.894   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.485   1.487   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.341   0.456   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.747  -0.170   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.995   0.735   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.341  -1.084   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.009  -1.854   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.674  -1.084   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.674  -2.624   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.650  -5.343   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.660  -4.165   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.328  -5.343   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.994  -3.394   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.329  -4.165   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.428  -2.943   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.909  -1.703   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.664  -1.854   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.996  -1.082   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.666  -3.394   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.991   0.458   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.323   1.231   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.660   0.458   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.660  -1.082   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.323  -1.860   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -9.995   1.228   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -7.320   2.771   0.000  0.00  0.00           O+0
CONECT    1    2    6   29                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3   13   26   33                                             
CONECT    5    6                                                            
CONECT    6    1    5    7   13                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   31                                                  
CONECT    9    8   35                                                       
CONECT   10   11                                                            
CONECT   11   10   12   18                                                  
CONECT   12   11                                                            
CONECT   13    4    6   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   26                                                  
CONECT   17   16   18   21                                                  
CONECT   18   11   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   17   20   22   24                                             
CONECT   22   21   23   34                                                  
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26    4   16   25   27                                             
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29    1   28   30   31                                             
CONECT   30   29                                                            
CONECT   31    8   29   32                                                  
CONECT   32   31                                                            
CONECT   33    4                                                            
CONECT   34   22                                                            
CONECT   35    9   36   37                                                  
CONECT   36   35   38   42                                                  
CONECT   37   35                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   36   41                                                       
CONECT   43   40                                                            
CONECT   44   39                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Value	Source
2-O-Protocatechuoylalphitolate	Generator

Chemical Formula

C₃₇H₅₂O₇

Average Mass

608.8160 Da

Monoisotopic Mass

608.37130 Da

IUPAC Name

10-(3,4-dihydroxybenzoyloxy)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

Traditional Name

10-(3,4-dihydroxybenzoyloxy)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC(O)=C(O)C=C6)C(O)C(C)(C)C5CCC34C)C12)C(O)=O

InChI Identifier

InChI=1/C37H52O7/c1-20(2)22-12-15-37(32(42)43)17-16-35(6)23(29(22)37)9-11-28-34(5)19-26(44-31(41)21-8-10-24(38)25(39)18-21)30(40)33(3,4)27(34)13-14-36(28,35)7/h8,10,18,22-23,26-30,38-40H,1,9,11-17,19H2,2-7H3,(H,42,43)

InChI Key

MKDOBXUKRMFQNI-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	7.45	ChemAxon
pKa (Strongest Acidic)	4.75	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	167.77 m³·mol⁻¹	ChemAxon
Polarizability	68.02 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Showing NP-Card for 2-O-Protocatechuoylalphitolic acid (NP0335140)

MOL for NP0335140 (2-O-Protocatechuoylalphitolic acid)

3D MOL for NP0335140 (2-O-Protocatechuoylalphitolic acid)

3D SDF for NP0335140 (2-O-Protocatechuoylalphitolic acid)

3D-SDF for NP0335140 (2-O-Protocatechuoylalphitolic acid)

PDB for NP0335140 (2-O-Protocatechuoylalphitolic acid)

3D PDB for NP0335140 (2-O-Protocatechuoylalphitolic acid)

SMILES for NP0335140 (2-O-Protocatechuoylalphitolic acid)

INCHI for NP0335140 (2-O-Protocatechuoylalphitolic acid)

Structure for NP0335140 (2-O-Protocatechuoylalphitolic acid)

3D Structure for NP0335140 (2-O-Protocatechuoylalphitolic acid)