NP-MRD: Showing NP-Card for 1-O-nonanediooyl-2-O-palmitoyl-3-O-(6'''-sulfo-α-D-quinovopyranosyl)-glycerol (NP0350986)

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Record Information

Version

2.0

Created at

2025-05-01 17:45:27 UTC

Updated at

2025-10-03 03:35:19 UTC

NP-MRD ID

NP0350986

Natural Product DOI

https://doi.org/10.57994/3973

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-O-nonanediooyl-2-O-palmitoyl-3-O-(6'''-sulfo-α-D-quinovopyranosyl)-glycerol

Description

Based on a literature review very few articles have been published on 1-O-nonanediooyl-2-O-palmitoyl-3-O-(6'''-sulfo-α-D-quinovopyranosyl)-glycerol.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02112320122D          

 49 49  0  0  1  0            999 V2000
   20.7197    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4341    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1486    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    7.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.4506    6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2756    8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7197    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7197    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2907    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2907    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  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
 22 23  1  0  0  0  0
 23 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
 29 30  1  0  0  0  0
 15 31  2  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 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  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 34 45  2  0  0  0  0
 46 10  1  0  0  0  0
 46 47  1  6  0  0  0
  2 48  1  0  0  0  0
 48 46  1  0  0  0  0
 48 49  1  1  0  0  0
M  END


  Mrv2104 02112320122D          

 49 49  0  0  1  0            999 V2000
   20.7197    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4341    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1486    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    7.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.4506    6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2756    8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7197    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7197    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2907    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2907    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  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
 22 23  1  0  0  0  0
 23 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
 29 30  1  0  0  0  0
 15 31  2  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 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  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 34 45  2  0  0  0  0
 46 10  1  0  0  0  0
 46 47  1  6  0  0  0
  2 48  1  0  0  0  0
 48 46  1  0  0  0  0
 48 49  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0350986

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H62O14S/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-22-30(38)47-26(23-45-29(37)21-18-16-13-14-17-20-28(35)36)24-46-34-33(41)32(40)31(39)27(48-34)25-49(42,43)44/h26-27,31-34,39-41H,2-25H2,1H3,(H,35,36)(H,42,43,44)/t26-,27-,31-,32+,33-,34+/m1/s1

> <INCHI_KEY>
WIRVYQOSUPJOHJ-VTOZYSJLSA-N

> <FORMULA>
C34H62O14S

> <MOLECULAR_WEIGHT>
726.92

> <EXACT_MASS>
726.38602785

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
81.46599162419025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(2S)-2-(hexadecanoyloxy)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(sulfomethyl)oxan-2-yl]oxy}propoxy]-9-oxononanoic acid

> <JCHEM_LOGP>
5.510428433666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.448841439604783

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2174827659191922

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6373868707228305

> <JCHEM_POLAR_SURFACE_AREA>
223.41999999999996

> <JCHEM_REFRACTIVITY>
177.96460000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9-[(2S)-2-(hexadecanoyloxy)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(sulfomethyl)oxan-2-yl]oxy}propoxy]-9-oxononanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-FEB-23         0                                  
HETATM    1  O   UNK     0      38.677  16.170   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      38.677  14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      40.010  13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      41.344  14.630   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      42.678  13.860   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0      41.908  12.526   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      43.448  15.194   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      44.011  13.090   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      40.010  12.320   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      38.677  11.550   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      38.677  10.010   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      40.010   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      40.010   7.700   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      38.677   6.930   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      37.343   7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.009   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.676   7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.342   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.008   7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.675   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.341   7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.007   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.674   7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.340   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.006   7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.339   7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.672   7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      37.343   9.240   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      41.344   6.930   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      42.678   7.700   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      44.011   6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      45.345   7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      46.679   6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      48.012   7.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      49.346   6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      50.680   7.700   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      52.013   6.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      53.347   7.700   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      54.681   6.930   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      56.015   7.700   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      54.681   5.390   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      44.011   5.390   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      37.343  12.320   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      36.009  11.550   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      37.343  13.860   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      36.009  14.630   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11   46                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   32                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   31                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   15                                                            
CONECT   32   13   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   45                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   34                                                            
CONECT   46   10   47   48                                                  
CONECT   47   46                                                            
CONECT   48    2   46   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   98    0
END

View in JSmol

Synonyms

Value	Source
1-O-Nonanediooyl-2-O-palmitoyl-3-O-(6'''-sulphO-α-D-quinovopyranosyl)-glycerol	Generator

Chemical Formula

C₃₄H₆₂O₁₄S

Average Mass

726.9200 Da

Monoisotopic Mass

726.38603 Da

IUPAC Name

9-[(2S)-2-(hexadecanoyloxy)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(sulfomethyl)oxan-2-yl]oxy}propoxy]-9-oxononanoic acid

Traditional Name

9-[(2S)-2-(hexadecanoyloxy)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(sulfomethyl)oxan-2-yl]oxy}propoxy]-9-oxononanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C34H62O14S/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-22-30(38)47-26(23-45-29(37)21-18-16-13-14-17-20-28(35)36)24-46-34-33(41)32(40)31(39)27(48-34)25-49(42,43)44/h26-27,31-34,39-41H,2-25H2,1H3,(H,35,36)(H,42,43,44)/t26-,27-,31-,32+,33-,34+/m1/s1

InChI Key

WIRVYQOSUPJOHJ-VTOZYSJLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	sannam@olemiss.edu	University of Mississippi	Suresh Chandra Venkata Appa Rao Annam	2025-05-01	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	sannam@olemiss.edu	University of Mississippi	Suresh Chandra Venkata Appa Rao Annam	2025-05-01	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	sannam@olemiss.edu	University of Mississippi	Suresh Chandra Venkata Appa Rao Annam	2025-05-01	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)	sannam@olemiss.edu	University of Mississippi	Suresh Chandra Venkata Appa Rao Annam	2025-05-01	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	sannam@olemiss.edu	University of Mississippi	Suresh Chandra Venkata Appa Rao Annam	2025-05-01	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400, CD₃OD, simulated)	sannam@olemiss.edu	University of Mississippi	Suresh Chandra Venkata Appa Rao Annam	2025-05-01	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Limnospira Limnospira fusiformis		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	5.51	ChemAxon
pKa (Strongest Acidic)	-1.2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	223.42 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	177.96 m³·mol⁻¹	ChemAxon
Polarizability	81.47 Å³	ChemAxon
Number of Rings	1	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 1-O-nonanediooyl-2-O-palmitoyl-3-O-(6'''-sulfo-α-D-quinovopyranosyl)-glycerol (NP0350986)

MOL for NP0350986 (1-O-nonanediooyl-2-O-palmitoyl-3-O-(6'''-sulfo-α-D-quinovopyranosyl)-glycerol)

3D MOL for NP0350986 (1-O-nonanediooyl-2-O-palmitoyl-3-O-(6'''-sulfo-α-D-quinovopyranosyl)-glycerol)

3D SDF for NP0350986 (1-O-nonanediooyl-2-O-palmitoyl-3-O-(6'''-sulfo-α-D-quinovopyranosyl)-glycerol)

3D-SDF for NP0350986 (1-O-nonanediooyl-2-O-palmitoyl-3-O-(6'''-sulfo-α-D-quinovopyranosyl)-glycerol)

PDB for NP0350986 (1-O-nonanediooyl-2-O-palmitoyl-3-O-(6'''-sulfo-α-D-quinovopyranosyl)-glycerol)

3D PDB for NP0350986 (1-O-nonanediooyl-2-O-palmitoyl-3-O-(6'''-sulfo-α-D-quinovopyranosyl)-glycerol)

SMILES for NP0350986 (1-O-nonanediooyl-2-O-palmitoyl-3-O-(6'''-sulfo-α-D-quinovopyranosyl)-glycerol)

INCHI for NP0350986 (1-O-nonanediooyl-2-O-palmitoyl-3-O-(6'''-sulfo-α-D-quinovopyranosyl)-glycerol)

Structure for NP0350986 (1-O-nonanediooyl-2-O-palmitoyl-3-O-(6'''-sulfo-α-D-quinovopyranosyl)-glycerol)

3D Structure for NP0350986 (1-O-nonanediooyl-2-O-palmitoyl-3-O-(6'''-sulfo-α-D-quinovopyranosyl)-glycerol)