NP-MRD: Showing NP-Card for (5z)-2-amino-4-hydroxy-17-methyl-3-[(13-methyltetradecanoyl)oxy]-2-(sulfomethyl)octadec-5-enoic acid (NP0198972)

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Record Information

Version

2.0

Created at

2022-09-04 17:31:39 UTC

Updated at

2022-09-04 17:31:39 UTC

NP-MRD ID

NP0198972

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5z)-2-amino-4-hydroxy-17-methyl-3-[(13-methyltetradecanoyl)oxy]-2-(sulfomethyl)octadec-5-enoic acid

Description

2-Carboxy-2-amino-3-O-(13'-methyltetradecanoyl)-4-hydroxy-17-methyloctadec-5-ene-1-sulfonic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. (5z)-2-amino-4-hydroxy-17-methyl-3-[(13-methyltetradecanoyl)oxy]-2-(sulfomethyl)octadec-5-enoic acid is found in Salisaeta longa. Based on a literature review very few articles have been published on 2-carboxy-2-amino-3-O-(13'-methyltetradecanoyl)-4-hydroxy-17-methyloctadec-5-ene-1-sulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042219312D          

 45 44  0  0  0  0            999 V2000
    2.2323   12.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467   12.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612   12.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467   11.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612   11.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612   10.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    6.2388    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
    7.2336    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3770    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3770    2.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1105    2.7382    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 39 42  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END

     RDKit          3D

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 34101  1  0
 34102  1  0
 34103  1  0
 33100  1  0
 35104  1  0
 35105  1  0
 35106  1  0
 32 98  1  0
 32 99  1  0
 31 96  1  0
 31 97  1  0
 30 94  1  0
 30 95  1  0
 29 92  1  0
 29 93  1  0
 28 90  1  0
 28 91  1  0
 27 88  1  0
 27 89  1  0
 26 86  1  0
 26 87  1  0
 25 84  1  0
 25 85  1  0
 24 82  1  0
 24 83  1  0
 23 80  1  0
 23 81  1  0
 22 78  1  0
 22 79  1  0
 18 77  1  6
 16 75  1  6
 17 76  1  0
 15 74  1  0
 14 73  1  0
 13 71  1  0
 13 72  1  0
 12 69  1  0
 12 70  1  0
 11 67  1  0
 11 68  1  0
 10 65  1  0
 10 66  1  0
  9 63  1  0
  9 64  1  0
  8 61  1  0
  8 62  1  0
  7 59  1  0
  7 60  1  0
  6 57  1  0
  6 58  1  0
  5 55  1  0
  5 56  1  0
  4 53  1  0
  4 54  1  0
  2 49  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
 37107  1  0
 37108  1  0
 38109  1  0
 38110  1  0
 42111  1  0
 45112  1  0
M  END


  Mrv1652309042219312D          

 45 44  0  0  0  0            999 V2000
    2.2323   12.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467   12.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612   12.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467   11.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612   11.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612   10.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    6.2388    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
    7.2336    5.0013    0.0000 O   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 O   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
   10.0914    4.1763    0.0000 O   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
   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
   18.6651    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    4.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    3.4618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    2.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1105    2.7382    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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
 30 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
 33 35  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0198972

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCCCCCCCC(=O)OC(C(O)\C=C/CCCCCCCCCCC(C)C)C(N)(CS(O)(=O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H67NO8S/c1-29(2)24-20-16-12-8-5-6-10-14-18-22-26-31(37)33(35(36,34(39)40)28-45(41,42)43)44-32(38)27-23-19-15-11-7-9-13-17-21-25-30(3)4/h22,26,29-31,33,37H,5-21,23-25,27-28,36H2,1-4H3,(H,39,40)(H,41,42,43)/b26-22-

> <INCHI_KEY>
KFJDYCWHNVAADT-ROMGYVFFSA-N

> <FORMULA>
C35H67NO8S

> <MOLECULAR_WEIGHT>
661.98

> <EXACT_MASS>
661.458739295

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
79.40755511773325

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-2-amino-4-hydroxy-17-methyl-3-[(13-methyltetradecanoyl)oxy]-2-(sulfomethyl)octadec-5-enoic acid

> <JCHEM_LOGP>
8.474406231209754

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.7449239019272227

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2715957593855132

> <JCHEM_PKA_STRONGEST_BASIC>
7.901385534019625

> <JCHEM_POLAR_SURFACE_AREA>
164.22

> <JCHEM_REFRACTIVITY>
181.25850000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-2-amino-4-hydroxy-17-methyl-3-[(13-methyltetradecanoyl)oxy]-2-(sulfomethyl)octadec-5-enoic 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       4.167  23.966   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.501  23.196   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.834  23.966   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.501  21.656   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.834  20.886   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.834  19.346   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.168  18.576   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.168  17.036   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.502  16.266   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.502  14.726   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.835  13.956   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.835  12.416   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.169  11.646   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.503  12.416   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.836  11.646   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.503   9.336   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.504  10.106   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      18.837   7.796   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      34.842   7.796   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.170   7.796   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      17.710   7.796   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      14.630   7.796   0.000  0.00  0.00           C+0
HETATM   39  S   UNK     0      13.860   6.462   0.000  0.00  0.00           S+0
HETATM   40  O   UNK     0      13.090   5.128   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.526   7.232   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      15.194   5.692   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      16.170   6.256   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      17.504   5.486   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      15.140   5.111   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   36                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   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   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   18   37   38   43                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39                                                            
CONECT   43   36   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   88    0
END

View in JSmol

Synonyms

Value	Source
2-Carboxy-2-amino-3-O-(13'-methyltetradecanoyl)-4-hydroxy-17-methyloctadec-5-ene-1-sulfonate	Generator
2-Carboxy-2-amino-3-O-(13'-methyltetradecanoyl)-4-hydroxy-17-methyloctadec-5-ene-1-sulphonate	Generator
2-Carboxy-2-amino-3-O-(13'-methyltetradecanoyl)-4-hydroxy-17-methyloctadec-5-ene-1-sulphonic acid	Generator

Chemical Formula

C₃₅H₆₇NO₈S

Average Mass

661.9800 Da

Monoisotopic Mass

661.45874 Da

IUPAC Name

(5Z)-2-amino-4-hydroxy-17-methyl-3-[(13-methyltetradecanoyl)oxy]-2-(sulfomethyl)octadec-5-enoic acid

Traditional Name

(5Z)-2-amino-4-hydroxy-17-methyl-3-[(13-methyltetradecanoyl)oxy]-2-(sulfomethyl)octadec-5-enoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCCC(=O)OC(C(O)\C=C/CCCCCCCCCCC(C)C)C(N)(CS(O)(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C35H67NO8S/c1-29(2)24-20-16-12-8-5-6-10-14-18-22-26-31(37)33(35(36,34(39)40)28-45(41,42)43)44-32(38)27-23-19-15-11-7-9-13-17-21-25-30(3)4/h22,26,29-31,33,37H,5-21,23-25,27-28,36H2,1-4H3,(H,39,40)(H,41,42,43)/b26-22-

InChI Key

KFJDYCWHNVAADT-ROMGYVFFSA-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
Salisaeta longa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Alpha-amino acid
Alpha-amino acid or derivatives
Fatty acid ester
Hydroxy fatty acid
Branched fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
1,3-aminoalcohol
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Amino acid
Amino acid or derivatives
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Primary amine
Hydrocarbon derivative
Amine
Organic oxide
Organic oxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Sphingoid base analogs (LMSP01080042 )

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	8.47	ChemAxon
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	7.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	164.22 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	181.26 m³·mol⁻¹	ChemAxon
Polarizability	79.41 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

24823231

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42608369

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5z)-2-amino-4-hydroxy-17-methyl-3-[(13-methyltetradecanoyl)oxy]-2-(sulfomethyl)octadec-5-enoic acid (NP0198972)

MOL for NP0198972 ((5z)-2-amino-4-hydroxy-17-methyl-3-[(13-methyltetradecanoyl)oxy]-2-(sulfomethyl)octadec-5-enoic acid)

3D MOL for NP0198972 ((5z)-2-amino-4-hydroxy-17-methyl-3-[(13-methyltetradecanoyl)oxy]-2-(sulfomethyl)octadec-5-enoic acid)

3D SDF for NP0198972 ((5z)-2-amino-4-hydroxy-17-methyl-3-[(13-methyltetradecanoyl)oxy]-2-(sulfomethyl)octadec-5-enoic acid)

3D-SDF for NP0198972 ((5z)-2-amino-4-hydroxy-17-methyl-3-[(13-methyltetradecanoyl)oxy]-2-(sulfomethyl)octadec-5-enoic acid)

PDB for NP0198972 ((5z)-2-amino-4-hydroxy-17-methyl-3-[(13-methyltetradecanoyl)oxy]-2-(sulfomethyl)octadec-5-enoic acid)

3D PDB for NP0198972 ((5z)-2-amino-4-hydroxy-17-methyl-3-[(13-methyltetradecanoyl)oxy]-2-(sulfomethyl)octadec-5-enoic acid)

SMILES for NP0198972 ((5z)-2-amino-4-hydroxy-17-methyl-3-[(13-methyltetradecanoyl)oxy]-2-(sulfomethyl)octadec-5-enoic acid)

INCHI for NP0198972 ((5z)-2-amino-4-hydroxy-17-methyl-3-[(13-methyltetradecanoyl)oxy]-2-(sulfomethyl)octadec-5-enoic acid)

Structure for NP0198972 ((5z)-2-amino-4-hydroxy-17-methyl-3-[(13-methyltetradecanoyl)oxy]-2-(sulfomethyl)octadec-5-enoic acid)

3D Structure for NP0198972 ((5z)-2-amino-4-hydroxy-17-methyl-3-[(13-methyltetradecanoyl)oxy]-2-(sulfomethyl)octadec-5-enoic acid)