NP-MRD: Showing NP-Card for 2-[2-({17-amino-6-[(3,4-dicarboxybutanoyl)oxy]-14,16-dihydroxy-5,9-dimethylheptadecan-7-yl}oxy)-2-oxoethyl]butanedioic acid (NP0320445)

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Record Information

Version

2.0

Created at

2022-09-11 22:05:54 UTC

Updated at

2022-09-11 22:05:54 UTC

NP-MRD ID

NP0320445

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[2-({17-amino-6-[(3,4-dicarboxybutanoyl)oxy]-14,16-dihydroxy-5,9-dimethylheptadecan-7-yl}oxy)-2-oxoethyl]butanedioic acid

Description

2-[2-({17-Amino-6-[(3,4-dicarboxybutanoyl)oxy]-14,16-dihydroxy-5,9-dimethylheptadecan-7-yl}oxy)-2-oxoethyl]butanedioic acid belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. Based on a literature review very few articles have been published on 2-[2-({17-amino-6-[(3,4-dicarboxybutanoyl)oxy]-14,16-dihydroxy-5,9-dimethylheptadecan-7-yl}oxy)-2-oxoethyl]butanedioic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122200052D          

 46 45  0  0  0  0            999 V2000
   16.3302    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    7.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    7.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    3.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    3.2408    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 41 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END

     RDKit          3D

 99 98  0  0  0  0  0  0  0  0999 V2000
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   -5.9665   -1.2002   -2.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309122200052D          

 46 45  0  0  0  0            999 V2000
   16.3302    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    7.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    7.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    3.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    3.2408    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  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
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  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
 39 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0320445

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CCCCC(O)CC(O)CN)OC(=O)CC(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H53NO14/c1-4-5-9-19(3)29(46-28(40)15-21(31(43)44)13-26(37)38)24(45-27(39)14-20(30(41)42)12-25(35)36)11-18(2)8-6-7-10-22(33)16-23(34)17-32/h18-24,29,33-34H,4-17,32H2,1-3H3,(H,35,36)(H,37,38)(H,41,42)(H,43,44)

> <INCHI_KEY>
BBSYIJVSRSOZJB-UHFFFAOYSA-N

> <FORMULA>
C31H53NO14

> <MOLECULAR_WEIGHT>
663.758

> <EXACT_MASS>
663.346605391

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
70.6096898871798

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-({17-amino-6-[(3,4-dicarboxybutanoyl)oxy]-14,16-dihydroxy-5,9-dimethylheptadecan-7-yl}oxy)-2-oxoethyl]butanedioic acid

> <JCHEM_LOGP>
-0.5860933921612393

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.745917721096648

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1587621240230392

> <JCHEM_PKA_STRONGEST_BASIC>
9.28831788409504

> <JCHEM_POLAR_SURFACE_AREA>
268.28

> <JCHEM_REFRACTIVITY>
160.4154000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-({17-amino-6-[(3,4-dicarboxybutanoyl)oxy]-14,16-dihydroxy-5,9-dimethylheptadecan-7-yl}oxy)-2-oxoethyl]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      30.483  12.979   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.149  13.749   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.816  12.979   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.482  13.749   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.148  12.979   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.815  13.749   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      23.815  10.669   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      22.481  12.979   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      17.146  12.979   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      15.813  10.669   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      19.814  12.979   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      18.480  13.749   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      21.147  13.749   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.149   9.129   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      35.818  12.979   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      38.485  12.979   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      41.153  11.439   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0      26.482   9.129   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      25.148   8.359   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      25.148   6.819   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      23.815   9.129   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.481   8.359   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.147   9.129   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.814   8.359   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      19.814   6.819   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      18.480   9.129   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      22.481   6.819   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      21.147   6.049   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      23.815   6.049   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    7   21   35                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   20   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   90    0
END

View in JSmol

Synonyms

Value	Source
2-[2-({17-amino-6-[(3,4-dicarboxybutanoyl)oxy]-14,16-dihydroxy-5,9-dimethylheptadecan-7-yl}oxy)-2-oxoethyl]butanedioate	Generator

Chemical Formula

C₃₁H₅₃NO₁₄

Average Mass

663.7580 Da

Monoisotopic Mass

663.34661 Da

IUPAC Name

2-[2-({17-amino-6-[(3,4-dicarboxybutanoyl)oxy]-14,16-dihydroxy-5,9-dimethylheptadecan-7-yl}oxy)-2-oxoethyl]butanedioic acid

Traditional Name

2-[2-({17-amino-6-[(3,4-dicarboxybutanoyl)oxy]-14,16-dihydroxy-5,9-dimethylheptadecan-7-yl}oxy)-2-oxoethyl]butanedioic acid

CAS Registry Number

Not Available

SMILES

CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CCCCC(O)CC(O)CN)OC(=O)CC(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C31H53NO14/c1-4-5-9-19(3)29(46-28(40)15-21(31(43)44)13-26(37)38)24(45-27(39)14-20(30(41)42)12-25(35)36)11-18(2)8-6-7-10-22(33)16-23(34)17-32/h18-24,29,33-34H,4-17,32H2,1-3H3,(H,35,36)(H,37,38)(H,41,42)(H,43,44)

InChI Key

BBSYIJVSRSOZJB-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 hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Amino acid
Secondary alcohol
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	-0.59	ChemAxon
pKa (Strongest Acidic)	3.16	ChemAxon
pKa (Strongest Basic)	9.29	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	268.28 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	160.42 m³·mol⁻¹	ChemAxon
Polarizability	70.61 Å³	ChemAxon
Number of Rings	0	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

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METLIN ID

Not Available

PubChem Compound

163107371

PDB ID

Not Available

ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 2-[2-({17-amino-6-[(3,4-dicarboxybutanoyl)oxy]-14,16-dihydroxy-5,9-dimethylheptadecan-7-yl}oxy)-2-oxoethyl]butanedioic acid (NP0320445)

MOL for NP0320445 (2-[2-({17-amino-6-[(3,4-dicarboxybutanoyl)oxy]-14,16-dihydroxy-5,9-dimethylheptadecan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

3D MOL for NP0320445 (2-[2-({17-amino-6-[(3,4-dicarboxybutanoyl)oxy]-14,16-dihydroxy-5,9-dimethylheptadecan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

3D SDF for NP0320445 (2-[2-({17-amino-6-[(3,4-dicarboxybutanoyl)oxy]-14,16-dihydroxy-5,9-dimethylheptadecan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

3D-SDF for NP0320445 (2-[2-({17-amino-6-[(3,4-dicarboxybutanoyl)oxy]-14,16-dihydroxy-5,9-dimethylheptadecan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

PDB for NP0320445 (2-[2-({17-amino-6-[(3,4-dicarboxybutanoyl)oxy]-14,16-dihydroxy-5,9-dimethylheptadecan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

3D PDB for NP0320445 (2-[2-({17-amino-6-[(3,4-dicarboxybutanoyl)oxy]-14,16-dihydroxy-5,9-dimethylheptadecan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

SMILES for NP0320445 (2-[2-({17-amino-6-[(3,4-dicarboxybutanoyl)oxy]-14,16-dihydroxy-5,9-dimethylheptadecan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

INCHI for NP0320445 (2-[2-({17-amino-6-[(3,4-dicarboxybutanoyl)oxy]-14,16-dihydroxy-5,9-dimethylheptadecan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

Structure for NP0320445 (2-[2-({17-amino-6-[(3,4-dicarboxybutanoyl)oxy]-14,16-dihydroxy-5,9-dimethylheptadecan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

3D Structure for NP0320445 (2-[2-({17-amino-6-[(3,4-dicarboxybutanoyl)oxy]-14,16-dihydroxy-5,9-dimethylheptadecan-7-yl}oxy)-2-oxoethyl]butanedioic acid)