NP-MRD: Showing NP-Card for Tetraacyl arabinosyl myo-inositol AI4:18(2,i4,i4,i8) (NP0332564)

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Record Information

Version

2.0

Created at

2024-02-24 04:00:30 UTC

Updated at

2025-06-11 08:41:05 UTC

NP-MRD ID

NP0332564

Natural Product DOI

https://doi.org/10.57994/1819

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tetraacyl arabinosyl myo-inositol AI4:18(2,i4,i4,i8)

Description

Tetraacyl arabinosyl inositol AI4:18(2,I4,i4,i8) 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 Tetraacyl arabinosyl inositol AI4:18(2,I4,i4,i8).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02232422282D          

 43 44  0  0  1  0            999 V2000
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  6  0  0  0
 19 17  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 14  1  0  0  0  0
 21 22  1  1  0  0  0
 12 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 37 30  1  0  0  0  0
 11 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END


  Mrv2104 02232422282D          

 43 44  0  0  1  0            999 V2000
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  6  0  0  0
 19 17  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 14  1  0  0  0  0
 21 22  1  1  0  0  0
 12 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 37 30  1  0  0  0  0
 11 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332564

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCC(=O)O[C@H]1[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O14/c1-13(2)10-8-9-11-18(32)40-24-23(43-29-20(34)19(33)17(31)12-38-29)21(35)22(39-16(7)30)25(41-27(36)14(3)4)26(24)42-28(37)15(5)6/h13-15,17,19-26,29,31,33-35H,8-12H2,1-7H3/t17-,19-,20+,21-,22-,23+,24-,25+,26-,29-/m0/s1

> <INCHI_KEY>
JIKVNSLWQPFKKW-XJPFAFDOSA-N

> <FORMULA>
C29H48O14

> <MOLECULAR_WEIGHT>
620.689

> <EXACT_MASS>
620.304406226

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
64.62149243889999

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4S,5R,6S)-4-(acetyloxy)-3-hydroxy-5,6-bis[(2-methylpropanoyl)oxy]-2-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}cyclohexyl 6-methylheptanoate

> <JCHEM_LOGP>
2.094865139666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.932078692513862

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.177127122550782

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806620740547

> <JCHEM_POLAR_SURFACE_AREA>
204.57999999999998

> <JCHEM_REFRACTIVITY>
144.81410000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4S,5R,6S)-4-(acetyloxy)-3-hydroxy-5,6-bis[(2-methylpropanoyl)oxy]-2-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}cyclohexyl 6-methylheptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-24         0                                  
HETATM    1  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004  -6.160   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      18.672  -6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      17.338  -8.470   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      18.672 -10.780   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338 -13.090   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      17.338 -14.630   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.670 -13.090   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      16.004 -10.780   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      20.005  -8.470   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      20.005 -10.010   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      22.673  -8.470   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      22.673 -10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.006 -10.780   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      21.339 -10.780   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      21.339  -6.160   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      22.673  -5.390   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      24.006  -6.160   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      24.006  -7.700   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.340  -3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      26.674  -6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      20.005  -3.850   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      22.673  -3.850   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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   37                                                  
CONECT   12   11   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   14   22                                                  
CONECT   22   21                                                            
CONECT   23   12   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   30   11   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₈O₁₄

Average Mass

620.6890 Da

Monoisotopic Mass

620.30441 Da

IUPAC Name

(1S,2R,3R,4S,5R,6S)-4-(acetyloxy)-3-hydroxy-5,6-bis[(2-methylpropanoyl)oxy]-2-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}cyclohexyl 6-methylheptanoate

Traditional Name

(1S,2R,3R,4S,5R,6S)-4-(acetyloxy)-3-hydroxy-5,6-bis[(2-methylpropanoyl)oxy]-2-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}cyclohexyl 6-methylheptanoate

CAS Registry Number

Not Available

SMILES

CC(C)CCCCC(=O)O[C@H]1[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C

InChI Identifier

InChI=1S/C29H48O14/c1-13(2)10-8-9-11-18(32)40-24-23(43-29-20(34)19(33)17(31)12-38-29)21(35)22(39-16(7)30)25(41-27(36)14(3)4)26(24)42-28(37)15(5)6/h13-15,17,19-26,29,31,33-35H,8-12H2,1-7H3/t17-,19-,20+,21-,22-,23+,24-,25+,26-,29-/m0/s1

InChI Key

JIKVNSLWQPFKKW-XJPFAFDOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3CN, experimental)	jonesar4@msu.edu	Not Available	Not Available	2024-02-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3CN, experimental)	jonesar4@msu.edu	Not Available	Not Available	2024-02-24	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

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 acid ester
Cyclohexanol
Fatty acyl
Oxane
Monosaccharide
Cyclitol or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	2.09	ChemAxon
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	204.58 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	144.81 m³·mol⁻¹	ChemAxon
Polarizability	64.62 Å³	ChemAxon
Number of Rings	2	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 Tetraacyl arabinosyl myo-inositol AI4:18(2,i4,i4,i8) (NP0332564)

MOL for NP0332564 (Tetraacyl arabinosyl myo-inositol AI4:18(2,i4,i4,i8))

3D MOL for NP0332564 (Tetraacyl arabinosyl myo-inositol AI4:18(2,i4,i4,i8))

3D SDF for NP0332564 (Tetraacyl arabinosyl myo-inositol AI4:18(2,i4,i4,i8))

3D-SDF for NP0332564 (Tetraacyl arabinosyl myo-inositol AI4:18(2,i4,i4,i8))

PDB for NP0332564 (Tetraacyl arabinosyl myo-inositol AI4:18(2,i4,i4,i8))

3D PDB for NP0332564 (Tetraacyl arabinosyl myo-inositol AI4:18(2,i4,i4,i8))

SMILES for NP0332564 (Tetraacyl arabinosyl myo-inositol AI4:18(2,i4,i4,i8))

INCHI for NP0332564 (Tetraacyl arabinosyl myo-inositol AI4:18(2,i4,i4,i8))

Structure for NP0332564 (Tetraacyl arabinosyl myo-inositol AI4:18(2,i4,i4,i8))

3D Structure for NP0332564 (Tetraacyl arabinosyl myo-inositol AI4:18(2,i4,i4,i8))