NP-MRD: Showing NP-Card for (-)-Bazzania acid (NP0078332)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 23:25:56 UTC

Updated at

2022-04-28 23:25:57 UTC

NP-MRD ID

NP0078332

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Bazzania acid

Description

Bazzania acid belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. (-)-Bazzania acid is found in Bazzania trilobata. Based on a literature review very few articles have been published on Bazzania acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201252D          

 29 30  0  0  1  0            999 V2000
    0.7145   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8245   -4.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118   -3.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363   -3.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746   -2.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -3.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  4  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 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
 12 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  6  0  0  0
 10 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  9 26  1  6  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END

     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
   -2.6050   -2.7015    1.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3283   -1.7163    1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4812   -2.0512    2.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239   -0.3671    1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695    0.1759    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1990    1.6342    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1723    2.2519   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298    3.6695   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4187    4.2786   -0.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942    4.4917   -1.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0636    1.5304   -0.6897 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2992    2.3618   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    2.2624    0.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118    3.2382   -1.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650    0.3985    0.3045 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4634   -0.2427    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239   -0.4444    1.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404   -1.0257    1.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470   -1.4329    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937   -2.0296    1.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269   -1.2502   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633   -1.6731   -1.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982   -0.6623   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103   -0.5582    0.0431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6652   -1.7373    0.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792   -0.7261   -1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992   -1.7078   -1.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919   -1.3286   -1.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062   -3.0617   -1.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1216   -2.6756    1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9162    0.3454    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783    2.1916    0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611    5.2577   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0181    1.1730   -1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618    3.0682   -2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804    0.8574    1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654   -0.1213    2.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427   -1.1647    2.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5698   -2.1605    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0529   -2.0978   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161   -0.5242   -1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -1.6519    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212    0.2329   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4347   -1.0225   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   -3.2844   -2.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 27  1  0
 27 28  2  0
 27 26  1  0
 26 24  1  0
 24 25  1  1
 24 15  1  0
 15 11  1  0
 11 12  1  0
 12 14  1  0
 12 13  2  0
 11  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
  7  8  1  0
  8 10  1  0
  8  9  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
  5 24  1  0
 23 16  1  0
 29 45  1  0
 26 43  1  0
 26 44  1  0
 25 42  1  0
 15 36  1  1
 11 34  1  6
 14 35  1  0
  6 32  1  0
  4 31  1  0
  3 30  1  0
 10 33  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
M  END


  Mrv1652304292201252D          

 29 30  0  0  1  0            999 V2000
    0.7145   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8245   -4.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118   -3.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363   -3.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746   -2.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -3.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  4  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 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
 12 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  6  0  0  0
 10 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  9 26  1  6  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0078332

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C[C@@]1(O)[C@H]([C@H](C(O)=O)C(=C\C1=C\C(O)=O)C(O)=O)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O11/c19-10-2-1-7(3-11(10)20)15-14(17(27)28)9(16(25)26)4-8(5-12(21)22)18(15,29)6-13(23)24/h1-5,14-15,19-20,29H,6H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)/b8-5-/t14-,15+,18+/m1/s1

> <INCHI_KEY>
VJOTYOQIXUAZMO-VRQUJSSESA-N

> <FORMULA>
C18H16O11

> <MOLECULAR_WEIGHT>
408.315

> <EXACT_MASS>
408.069261335

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.19751162564411

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4Z,5R,6R)-5-(carboxymethyl)-4-(carboxymethylidene)-6-(3,4-dihydroxyphenyl)-5-hydroxycyclohex-2-ene-1,2-dicarboxylic acid

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
-0.3715997743333331

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.486086172407486

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9962145650642156

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4671328797739474

> <JCHEM_POLAR_SURFACE_AREA>
209.88999999999996

> <JCHEM_REFRACTIVITY>
93.32089999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4Z,5R,6R)-5-(carboxymethyl)-4-(carboxymethylidene)-6-(3,4-dihydroxyphenyl)-5-hydroxycyclohex-2-ene-1,2-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.539  -7.646   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.262  -6.287   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.801  -6.233   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.446  -4.981   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.816  -6.394   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    6   29                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9   17                                                  
CONECT    9    8   10   26                                                  
CONECT   10    9   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12    8   18   22                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17                                                            
CONECT   23   10   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    9   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    1                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₆O₁₁

Average Mass

408.3150 Da

Monoisotopic Mass

408.06926 Da

IUPAC Name

(1S,4Z,5R,6R)-5-(carboxymethyl)-4-(carboxymethylidene)-6-(3,4-dihydroxyphenyl)-5-hydroxycyclohex-2-ene-1,2-dicarboxylic acid

Traditional Name

(1S,4Z,5R,6R)-5-(carboxymethyl)-4-(carboxymethylidene)-6-(3,4-dihydroxyphenyl)-5-hydroxycyclohex-2-ene-1,2-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C[C@@]1(O)[C@H]([C@H](C(O)=O)C(=C\C1=C\C(O)=O)C(O)=O)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C18H16O11/c19-10-2-1-7(3-11(10)20)15-14(17(27)28)9(16(25)26)4-8(5-12(21)22)18(15,29)6-13(23)24/h1-5,14-15,19-20,29H,6H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)/b8-5-/t14-,15+,18+/m1/s1

InChI Key

VJOTYOQIXUAZMO-VRQUJSSESA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Bazzania trilobata	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	1.33	ALOGPS
logP	-0.37	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	209.89 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.32 m³·mol⁻¹	ChemAxon
Polarizability	36.2 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

C00042273

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

100918691

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Bazzania acid (NP0078332)

MOL for NP0078332 ((-)-Bazzania acid)

3D MOL for NP0078332 ((-)-Bazzania acid)

3D SDF for NP0078332 ((-)-Bazzania acid)

3D-SDF for NP0078332 ((-)-Bazzania acid)

PDB for NP0078332 ((-)-Bazzania acid)

3D PDB for NP0078332 ((-)-Bazzania acid)

SMILES for NP0078332 ((-)-Bazzania acid)

INCHI for NP0078332 ((-)-Bazzania acid)

Structure for NP0078332 ((-)-Bazzania acid)

3D Structure for NP0078332 ((-)-Bazzania acid)