NP-MRD: Showing NP-Card for 2,6,7,10,11,14,27-heptahydroxy-15-(sulfooxy)dotriacontanimidic acid (NP0185674)

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Record Information

Version

2.0

Created at

2022-09-04 01:10:47 UTC

Updated at

2022-09-04 01:10:47 UTC

NP-MRD ID

NP0185674

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,6,7,10,11,14,27-heptahydroxy-15-(sulfooxy)dotriacontanimidic acid

Description

2,6,7,10,11,14,27-Heptahydroxy-15-(sulfooxy)dotriacontanimidic acid belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group). 2,6,7,10,11,14,27-heptahydroxy-15-(sulfooxy)dotriacontanimidic acid is found in Aplidium turbinatum. Based on a literature review very few articles have been published on 2,6,7,10,11,14,27-heptahydroxy-15-(sulfooxy)dotriacontanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042203102D          

 46 45  0  0  0  0            999 V2000
    7.2336   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -6.6513    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0776   -7.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -7.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940   -4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519   -4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.8098   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.5243   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6677   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6677   -4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3822   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0966   -5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3822   -6.2388    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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
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 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END

     RDKit          3D

111110  0  0  0  0  0  0  0  0999 V2000
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  -11.1304   -0.7797    5.4330 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8945   -1.2393    4.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2273   -2.5330    3.9115 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2434   -0.3631    3.2492 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1984    0.9468    3.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1223   -0.3541    2.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5816    0.5876    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2017    0.3433    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0615   -0.9587   -0.1972 C   0  0  2  0  0  0  0  0  0  0  0  0
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  3  4  1  0
  3  2  2  0
 42108  1  0
 42109  1  0
 42110  1  0
 41106  1  0
 41107  1  0
 40104  1  0
 40105  1  0
 39102  1  0
 39103  1  0
 38100  1  0
 38101  1  0
 36 98  1  1
 37 99  1  0
 35 96  1  0
 35 97  1  0
 34 94  1  0
 34 95  1  0
 33 92  1  0
 33 93  1  0
 32 90  1  0
 32 91  1  0
 31 88  1  0
 31 89  1  0
 30 86  1  0
 30 87  1  0
 29 84  1  0
 29 85  1  0
 28 82  1  0
 28 83  1  0
 27 80  1  0
 27 81  1  0
 26 78  1  0
 26 79  1  0
 25 76  1  0
 25 77  1  0
 24 75  1  6
 47111  1  0
 22 73  1  1
 23 74  1  0
 21 71  1  0
 21 72  1  0
 20 69  1  0
 20 70  1  0
 18 67  1  6
 19 68  1  0
 16 65  1  1
 17 66  1  0
 15 63  1  0
 15 64  1  0
 14 61  1  0
 14 62  1  0
 12 59  1  1
 13 60  1  0
 10 57  1  6
 11 58  1  0
  9 55  1  0
  9 56  1  0
  8 53  1  0
  8 54  1  0
  7 51  1  0
  7 52  1  0
  5 49  1  6
  6 50  1  0
  4 48  1  0
  2  1  1  0
M  END


  Mrv1652309042203102D          

 46 45  0  0  0  0            999 V2000
    7.2336   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -6.6513    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0776   -7.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -7.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940   -4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519   -4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098   -4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6677   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6677   -4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3822   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0966   -5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3822   -6.2388    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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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  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  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 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
 29 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
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 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  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0185674

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(O)CCCCCCCCCCCC(OS(O)(=O)=O)C(O)CCC(O)C(O)CCC(O)C(O)CCCC(O)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C32H65NO12S/c1-2-3-11-15-24(34)16-12-9-7-5-4-6-8-10-13-19-31(45-46(42,43)44)29(39)23-22-28(38)27(37)21-20-26(36)25(35)17-14-18-30(40)32(33)41/h24-31,34-40H,2-23H2,1H3,(H2,33,41)(H,42,43,44)

> <INCHI_KEY>
MALYYNVJCAKZPG-UHFFFAOYSA-N

> <FORMULA>
C32H65NO12S

> <MOLECULAR_WEIGHT>
687.93

> <EXACT_MASS>
687.422747711

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
78.6096519445842

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,7,10,11,14,27-heptahydroxy-15-(sulfooxy)dotriacontanimidic acid

> <JCHEM_LOGP>
0.0581464147992219

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-1.3722799144283648

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6744129478842735

> <JCHEM_PKA_STRONGEST_BASIC>
12.623939151759767

> <JCHEM_POLAR_SURFACE_AREA>
249.28999999999996

> <JCHEM_REFRACTIVITY>
185.7049

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,6,7,10,11,14,27-heptahydroxy-15-(sulfooxy)dotriacontanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      13.503  -9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.836 -10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.170  -9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.504 -10.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.837  -9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.171 -10.106   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      20.171 -11.646   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      21.505  -9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.838 -10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.172  -9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.506 -10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.839  -9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.173 -10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.507  -9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.840 -10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.174  -9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.508 -10.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.842  -9.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.175 -10.106   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      36.175 -11.646   0.000  0.00  0.00           O+0
HETATM   21  S   UNK     0      34.842 -12.416   0.000  0.00  0.00           S+0
HETATM   22  O   UNK     0      34.072 -11.082   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      35.612 -13.749   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      33.508 -13.186   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      37.509  -9.336   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      37.509  -7.796   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      38.843 -10.106   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      40.176  -9.336   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      41.510 -10.106   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      41.510 -11.646   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      42.844  -9.336   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      42.844  -7.796   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      44.177 -10.106   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      45.511  -9.336   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      46.845 -10.106   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      46.845 -11.646   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      48.178  -9.336   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      48.178  -7.796   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      49.512 -10.106   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      50.846  -9.336   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      52.179 -10.106   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      53.513  -9.336   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      53.513  -7.796   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      54.847 -10.106   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      56.180  -9.336   0.000  0.00  0.00           N+0
HETATM   46  O   UNK     0      54.847 -11.646   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                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   19   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   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
2,6,7,10,11,14,27-Heptahydroxy-15-(sulfooxy)dotriacontanimidate	Generator
2,6,7,10,11,14,27-Heptahydroxy-15-(sulphooxy)dotriacontanimidate	Generator
2,6,7,10,11,14,27-Heptahydroxy-15-(sulphooxy)dotriacontanimidic acid	Generator

Chemical Formula

C₃₂H₆₅NO₁₂S

Average Mass

687.9300 Da

Monoisotopic Mass

687.42275 Da

IUPAC Name

2,6,7,10,11,14,27-heptahydroxy-15-(sulfooxy)dotriacontanimidic acid

Traditional Name

2,6,7,10,11,14,27-heptahydroxy-15-(sulfooxy)dotriacontanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(O)CCCCCCCCCCCC(OS(O)(=O)=O)C(O)CCC(O)C(O)CCC(O)C(O)CCCC(O)C(O)=N

InChI Identifier

InChI=1S/C32H65NO12S/c1-2-3-11-15-24(34)16-12-9-7-5-4-6-8-10-13-19-31(45-46(42,43)44)29(39)23-22-28(38)27(37)21-20-26(36)25(35)17-14-18-30(40)32(33)41/h24-31,34-40H,2-23H2,1H3,(H2,33,41)(H,42,43,44)

InChI Key

MALYYNVJCAKZPG-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

Species Name	Source	Reference
Aplidium turbinatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Sulfuric acid esters

Direct Parent

Sulfuric acid monoesters

Alternative Parents

Substituents

Fatty amide
Monosaccharide
Fatty acyl
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
1,2-diol
Carboxamide group
Secondary alcohol
Primary carboxylic acid amide
Carboxylic acid derivative
Polyol
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organooxygen compound
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	0.058	ChemAxon
pKa (Strongest Acidic)	-2.7	ChemAxon
pKa (Strongest Basic)	12.62	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	249.29 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	185.7 m³·mol⁻¹	ChemAxon
Polarizability	78.61 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

9182220

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11007031

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,6,7,10,11,14,27-heptahydroxy-15-(sulfooxy)dotriacontanimidic acid (NP0185674)

MOL for NP0185674 (2,6,7,10,11,14,27-heptahydroxy-15-(sulfooxy)dotriacontanimidic acid)

3D MOL for NP0185674 (2,6,7,10,11,14,27-heptahydroxy-15-(sulfooxy)dotriacontanimidic acid)

3D SDF for NP0185674 (2,6,7,10,11,14,27-heptahydroxy-15-(sulfooxy)dotriacontanimidic acid)

3D-SDF for NP0185674 (2,6,7,10,11,14,27-heptahydroxy-15-(sulfooxy)dotriacontanimidic acid)

PDB for NP0185674 (2,6,7,10,11,14,27-heptahydroxy-15-(sulfooxy)dotriacontanimidic acid)

3D PDB for NP0185674 (2,6,7,10,11,14,27-heptahydroxy-15-(sulfooxy)dotriacontanimidic acid)

SMILES for NP0185674 (2,6,7,10,11,14,27-heptahydroxy-15-(sulfooxy)dotriacontanimidic acid)

INCHI for NP0185674 (2,6,7,10,11,14,27-heptahydroxy-15-(sulfooxy)dotriacontanimidic acid)

Structure for NP0185674 (2,6,7,10,11,14,27-heptahydroxy-15-(sulfooxy)dotriacontanimidic acid)

3D Structure for NP0185674 (2,6,7,10,11,14,27-heptahydroxy-15-(sulfooxy)dotriacontanimidic acid)