NP-MRD: Showing NP-Card for 22-({6-[(acetyloxy)methyl]-5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-n-[5-(dimethylamino)pentyl]-21-hydroxy-14-oxoheptacosanimidic acid (NP0149940)

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Record Information

Version

2.0

Created at

2022-09-02 05:54:26 UTC

Updated at

2022-09-02 05:54:26 UTC

NP-MRD ID

NP0149940

Secondary Accession Numbers

None

Natural Product Identification

Common Name

22-({6-[(acetyloxy)methyl]-5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-n-[5-(dimethylamino)pentyl]-21-hydroxy-14-oxoheptacosanimidic acid

Description

22-({6-[(Acetyloxy)methyl]-5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-N-[5-(dimethylamino)pentyl]-21-hydroxy-14-oxoheptacosanimidic acid belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Based on a literature review very few articles have been published on 22-({6-[(acetyloxy)methyl]-5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-N-[5-(dimethylamino)pentyl]-21-hydroxy-14-oxoheptacosanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022207542D          

 76 78  0  0  0  0            999 V2000
   -0.8704   -6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6499   -3.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -2.9470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -3.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5756   -5.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9788   -5.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7584   -5.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3820   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3175   -5.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5647   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1884   -6.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9679   -6.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8389   -8.0778    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
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 25  1  0  0  0  0
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 29 30  1  0  0  0  0
 18 31  1  0  0  0  0
  8 31  1  0  0  0  0
 31 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
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  6 44  1  0  0  0  0
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 47 48  1  0  0  0  0
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M  END

     RDKit          3D

176178  0  0  0  0  0  0  0  0999 V2000
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   -7.6954   -0.6121    4.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9016    1.2836   -0.1168 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2555   -0.0173   -0.4841 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1100   -2.3343    1.4985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2802   -3.2087    1.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866   -3.1759    1.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1164    1.0216   -1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8647   -1.4749   -1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309022207542D          

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    3.8069   -5.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1456   -4.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7692   -5.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488   -4.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1724   -5.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9520   -5.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756   -5.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3552   -5.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9788   -5.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7584   -5.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3820   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1615   -5.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3175   -5.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7852   -6.4575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5647   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1884   -6.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9679   -6.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5916   -6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3711   -6.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9948   -7.2677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7743   -6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8389   -8.0778    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
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 29 30  1  0  0  0  0
 18 31  1  0  0  0  0
  8 31  1  0  0  0  0
 31 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
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 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
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 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0149940

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(OC1OC(COC(C)=O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCC(=O)CCCCCCCCCCCCC(O)=NCCCCCN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C54H100N2O20/c1-5-6-18-28-38(37(61)27-21-16-15-20-26-36(60)25-19-13-11-9-7-8-10-12-14-22-29-42(62)55-30-23-17-24-31-56(3)4)71-54-51(76-53-49(69)47(67)44(64)40(33-58)73-53)50(45(65)41(74-54)34-70-35(2)59)75-52-48(68)46(66)43(63)39(32-57)72-52/h37-41,43-54,57-58,61,63-69H,5-34H2,1-4H3,(H,55,62)

> <INCHI_KEY>
PLAMJVQITNINKC-UHFFFAOYSA-N

> <FORMULA>
C54H100N2O20

> <MOLECULAR_WEIGHT>
1097.388

> <EXACT_MASS>
1096.686943628

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
176

> <JCHEM_AVERAGE_POLARIZABILITY>
124.74655433554899

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
22-({6-[(acetyloxy)methyl]-5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-N-[5-(dimethylamino)pentyl]-21-hydroxy-14-oxoheptacosanimidic acid

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
1.2328634672104417

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.943958907464502

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.030197122423807

> <JCHEM_PKA_STRONGEST_BASIC>
9.788392213128365

> <JCHEM_POLAR_SURFACE_AREA>
336.88

> <JCHEM_REFRACTIVITY>
277.12910000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
22-({6-[(acetyloxy)methyl]-5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-N-[5-(dimethylamino)pentyl]-21-hydroxy-14-oxoheptacosanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.625 -13.062   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.498 -10.542   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.207  -9.030   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.371  -8.021   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.080  -6.509   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.244  -5.501   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.699  -6.005   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.990  -7.517   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -7.445  -8.021   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.736  -9.534   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.572 -10.542   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.863 -12.054   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.318 -12.558   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.699 -13.062   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -8.609  -7.013   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.065  -7.517   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -8.318  -5.501   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -9.483  -4.493   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -10.938  -4.997   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -12.102  -3.989   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -13.557  -4.493   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.721  -3.485   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -16.176  -3.989   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -13.848  -6.005   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -15.303  -6.509   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -12.684  -7.013   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -12.975  -8.526   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -11.229  -6.509   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -10.880  -8.009   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.863  -4.997   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.572  -3.485   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.736  -2.477   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -9.192  -2.981   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -10.356  -1.972   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.811  -2.477   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -12.975  -1.468   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -10.065  -0.460   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -11.229   0.548   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.609   0.044   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.318   1.556   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.445  -0.964   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.990  -0.460   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.625  -6.005   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.334  -4.493   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.461  -7.013   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.995  -6.509   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.159  -7.517   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.614  -7.013   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.778  -8.021   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.233  -7.517   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.397  -8.526   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       7.106 -10.038   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       8.852  -8.021   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.017  -9.030   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.472  -8.526   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.636  -9.534   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      14.091  -9.030   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      15.255 -10.038   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      16.710  -9.534   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      17.874 -10.542   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      19.330 -10.038   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      20.494 -11.046   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      21.949 -10.542   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      23.113 -11.550   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      24.568 -11.046   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      24.859  -9.534   0.000  0.00  0.00           O+0
HETATM   68  N   UNK     0      25.732 -12.054   0.000  0.00  0.00           N+0
HETATM   69  C   UNK     0      27.188 -11.550   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      28.352 -12.558   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      29.807 -12.054   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      30.971 -13.062   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      32.426 -12.558   0.000  0.00  0.00           C+0
HETATM   74  N   UNK     0      33.590 -13.566   0.000  0.00  0.00           N+0
HETATM   75  C   UNK     0      35.045 -13.062   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      33.299 -15.079   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   44                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   31                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   10   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   20   30                                                  
CONECT   30   29                                                            
CONECT   31   18    8   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   33   43                                                  
CONECT   43   42                                                            
CONECT   44    6   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  156    0
END

View in JSmol

Synonyms

Value	Source
22-({6-[(acetyloxy)methyl]-5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-N-[5-(dimethylamino)pentyl]-21-hydroxy-14-oxoheptacosanimidate	Generator

Chemical Formula

C₅₄H₁₀₀N₂O₂₀

Average Mass

1097.3880 Da

Monoisotopic Mass

1096.68694 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCC(OC1OC(COC(C)=O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCC(=O)CCCCCCCCCCCCC(O)=NCCCCCN(C)C

InChI Identifier

InChI=1S/C54H100N2O20/c1-5-6-18-28-38(37(61)27-21-16-15-20-26-36(60)25-19-13-11-9-7-8-10-12-14-22-29-42(62)55-30-23-17-24-31-56(3)4)71-54-51(76-53-49(69)47(67)44(64)40(33-58)73-53)50(45(65)41(74-54)34-70-35(2)59)75-52-48(68)46(66)43(63)39(32-57)72-52/h37-41,43-54,57-58,61,63-69H,5-34H2,1-4H3,(H,55,62)

InChI Key

PLAMJVQITNINKC-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 oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty amide
N-acyl-amine
Fatty acyl
Oxane
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Ketone
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Secondary carboxylic acid amide
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Polyol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organonitrogen compound
Primary alcohol
Carbonyl group
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

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

10476204

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21774190

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 22-({6-[(acetyloxy)methyl]-5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-n-[5-(dimethylamino)pentyl]-21-hydroxy-14-oxoheptacosanimidic acid (NP0149940)

MOL for NP0149940 (22-({6-[(acetyloxy)methyl]-5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-n-[5-(dimethylamino)pentyl]-21-hydroxy-14-oxoheptacosanimidic acid)

3D MOL for NP0149940 (22-({6-[(acetyloxy)methyl]-5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-n-[5-(dimethylamino)pentyl]-21-hydroxy-14-oxoheptacosanimidic acid)

3D SDF for NP0149940 (22-({6-[(acetyloxy)methyl]-5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-n-[5-(dimethylamino)pentyl]-21-hydroxy-14-oxoheptacosanimidic acid)

3D-SDF for NP0149940 (22-({6-[(acetyloxy)methyl]-5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-n-[5-(dimethylamino)pentyl]-21-hydroxy-14-oxoheptacosanimidic acid)

PDB for NP0149940 (22-({6-[(acetyloxy)methyl]-5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-n-[5-(dimethylamino)pentyl]-21-hydroxy-14-oxoheptacosanimidic acid)

3D PDB for NP0149940 (22-({6-[(acetyloxy)methyl]-5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-n-[5-(dimethylamino)pentyl]-21-hydroxy-14-oxoheptacosanimidic acid)

SMILES for NP0149940 (22-({6-[(acetyloxy)methyl]-5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-n-[5-(dimethylamino)pentyl]-21-hydroxy-14-oxoheptacosanimidic acid)

INCHI for NP0149940 (22-({6-[(acetyloxy)methyl]-5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-n-[5-(dimethylamino)pentyl]-21-hydroxy-14-oxoheptacosanimidic acid)

Structure for NP0149940 (22-({6-[(acetyloxy)methyl]-5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-n-[5-(dimethylamino)pentyl]-21-hydroxy-14-oxoheptacosanimidic acid)

3D Structure for NP0149940 (22-({6-[(acetyloxy)methyl]-5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-n-[5-(dimethylamino)pentyl]-21-hydroxy-14-oxoheptacosanimidic acid)