NP-MRD: Showing NP-Card for (6s,11r)-6-hydroxy-11-[(2r,3s,7s,8e,10s,12r,13r,14r,16e)-10,12,14-trihydroxy-3,7,9,13,17-pentamethyl-18-oxo-1-oxacyclooctadeca-8,16-dien-2-yl]dodecanoic acid (NP0234936)

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Record Information

Version

2.0

Created at

2022-09-06 17:17:18 UTC

Updated at

2022-09-06 17:17:18 UTC

NP-MRD ID

NP0234936

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6s,11r)-6-hydroxy-11-[(2r,3s,7s,8e,10s,12r,13r,14r,16e)-10,12,14-trihydroxy-3,7,9,13,17-pentamethyl-18-oxo-1-oxacyclooctadeca-8,16-dien-2-yl]dodecanoic acid

Description

(6S,11R)-6-hydroxy-11-[(2R,3S,7S,8E,10S,12R,13R,14R,16E)-10,12,14-trihydroxy-3,7,9,13,17-pentamethyl-18-oxo-1-oxacyclooctadeca-8,16-dien-2-yl]dodecanoic 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. (6s,11r)-6-hydroxy-11-[(2r,3s,7s,8e,10s,12r,13r,14r,16e)-10,12,14-trihydroxy-3,7,9,13,17-pentamethyl-18-oxo-1-oxacyclooctadeca-8,16-dien-2-yl]dodecanoic acid is found in Sorangium cellulosum. Based on a literature review very few articles have been published on (6S,11R)-6-hydroxy-11-[(2R,3S,7S,8E,10S,12R,13R,14R,16E)-10,12,14-trihydroxy-3,7,9,13,17-pentamethyl-18-oxo-1-oxacyclooctadeca-8,16-dien-2-yl]dodecanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062219172D          

 42 42  0  0  1  0            999 V2000
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3730   -4.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
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 22 23  1  6  0  0  0
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 25 27  1  0  0  0  0
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 24 40  1  0  0  0  0
 40 41  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END

     RDKit          3D

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  7 51  1  1
  8 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  6
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  1
 13 60  1  0
 15 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 17 65  1  1
 18 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  6
 23 76  1  0
 23 77  1  0
 23 78  1  0
M  END


  Mrv1652309062219172D          

 42 42  0  0  1  0            999 V2000
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3730   -4.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8079   -1.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 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  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  6  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
 30 31  1  0  0  0  0
 31 32  1  6  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
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 24 40  1  0  0  0  0
 40 41  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0234936

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CCCC[C@H](O)CCCCC(O)=O)[C@H]1OC(=O)\C(C)=C\C[C@@H](O)[C@@H](C)[C@H](O)C[C@H](O)\C(C)=C\[C@@H](C)CCC[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C34H60O8/c1-22-12-11-14-24(3)33(23(2)13-7-8-15-28(35)16-9-10-17-32(39)40)42-34(41)25(4)18-19-29(36)27(6)31(38)21-30(37)26(5)20-22/h18,20,22-24,27-31,33,35-38H,7-17,19,21H2,1-6H3,(H,39,40)/b25-18+,26-20+/t22-,23+,24-,27+,28-,29+,30-,31+,33+/m0/s1

> <INCHI_KEY>
VXRKSYNLMXQRIG-JVCQIRSBSA-N

> <FORMULA>
C34H60O8

> <MOLECULAR_WEIGHT>
596.846

> <EXACT_MASS>
596.428818892

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
70.19870950081192

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,11R)-6-hydroxy-11-[(2R,3S,7S,8E,10S,12R,13R,14R,16E)-10,12,14-trihydroxy-3,7,9,13,17-pentamethyl-18-oxo-1-oxacyclooctadeca-8,16-dien-2-yl]dodecanoic acid

> <JCHEM_LOGP>
6.016798165999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.21926524098243

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.707712575566805

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748253155244802

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
167.33230000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6S,11R)-6-hydroxy-11-[(2R,3S,7S,8E,10S,12R,13R,14R,16E)-10,12,14-trihydroxy-3,7,9,13,17-pentamethyl-18-oxo-1-oxacyclooctadeca-8,16-dien-2-yl]dodecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.430  -7.994   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.375  -2.443   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.669  -1.540   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   40                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   24   41                                                       
CONECT   41   40    2   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   84    0
END

View in JSmol

Synonyms

Value	Source
(6S,11R)-6-Hydroxy-11-[(2R,3S,7S,8E,10S,12R,13R,14R,16E)-10,12,14-trihydroxy-3,7,9,13,17-pentamethyl-18-oxo-1-oxacyclooctadeca-8,16-dien-2-yl]dodecanoate	Generator

Chemical Formula

C₃₄H₆₀O₈

Average Mass

596.8460 Da

Monoisotopic Mass

596.42882 Da

IUPAC Name

(6S,11R)-6-hydroxy-11-[(2R,3S,7S,8E,10S,12R,13R,14R,16E)-10,12,14-trihydroxy-3,7,9,13,17-pentamethyl-18-oxo-1-oxacyclooctadeca-8,16-dien-2-yl]dodecanoic acid

Traditional Name

(6S,11R)-6-hydroxy-11-[(2R,3S,7S,8E,10S,12R,13R,14R,16E)-10,12,14-trihydroxy-3,7,9,13,17-pentamethyl-18-oxo-1-oxacyclooctadeca-8,16-dien-2-yl]dodecanoic acid

CAS Registry Number

Not Available

SMILES

C[C@H](CCCC[C@H](O)CCCCC(O)=O)[C@H]1OC(=O)\C(C)=C\C[C@@H](O)[C@@H](C)[C@H](O)C[C@H](O)\C(C)=C\[C@@H](C)CCC[C@@H]1C

InChI Identifier

InChI=1S/C34H60O8/c1-22-12-11-14-24(3)33(23(2)13-7-8-15-28(35)16-9-10-17-32(39)40)42-34(41)25(4)18-19-29(36)27(6)31(38)21-30(37)26(5)20-22/h18,20,22-24,27-31,33,35-38H,7-17,19,21H2,1-6H3,(H,39,40)/b25-18+,26-20+/t22-,23+,24-,27+,28-,29+,30-,31+,33+/m0/s1

InChI Key

VXRKSYNLMXQRIG-JVCQIRSBSA-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
Sorangium cellulosum	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
Macrolide
Fatty alcohol
Heterocyclic fatty acid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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
logP	6.02	ChemAxon
pKa (Strongest Acidic)	4.71	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	167.33 m³·mol⁻¹	ChemAxon
Polarizability	70.2 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

163186007

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (6s,11r)-6-hydroxy-11-[(2r,3s,7s,8e,10s,12r,13r,14r,16e)-10,12,14-trihydroxy-3,7,9,13,17-pentamethyl-18-oxo-1-oxacyclooctadeca-8,16-dien-2-yl]dodecanoic acid (NP0234936)

MOL for NP0234936 ((6s,11r)-6-hydroxy-11-[(2r,3s,7s,8e,10s,12r,13r,14r,16e)-10,12,14-trihydroxy-3,7,9,13,17-pentamethyl-18-oxo-1-oxacyclooctadeca-8,16-dien-2-yl]dodecanoic acid)

3D MOL for NP0234936 ((6s,11r)-6-hydroxy-11-[(2r,3s,7s,8e,10s,12r,13r,14r,16e)-10,12,14-trihydroxy-3,7,9,13,17-pentamethyl-18-oxo-1-oxacyclooctadeca-8,16-dien-2-yl]dodecanoic acid)

3D SDF for NP0234936 ((6s,11r)-6-hydroxy-11-[(2r,3s,7s,8e,10s,12r,13r,14r,16e)-10,12,14-trihydroxy-3,7,9,13,17-pentamethyl-18-oxo-1-oxacyclooctadeca-8,16-dien-2-yl]dodecanoic acid)

3D-SDF for NP0234936 ((6s,11r)-6-hydroxy-11-[(2r,3s,7s,8e,10s,12r,13r,14r,16e)-10,12,14-trihydroxy-3,7,9,13,17-pentamethyl-18-oxo-1-oxacyclooctadeca-8,16-dien-2-yl]dodecanoic acid)

PDB for NP0234936 ((6s,11r)-6-hydroxy-11-[(2r,3s,7s,8e,10s,12r,13r,14r,16e)-10,12,14-trihydroxy-3,7,9,13,17-pentamethyl-18-oxo-1-oxacyclooctadeca-8,16-dien-2-yl]dodecanoic acid)

3D PDB for NP0234936 ((6s,11r)-6-hydroxy-11-[(2r,3s,7s,8e,10s,12r,13r,14r,16e)-10,12,14-trihydroxy-3,7,9,13,17-pentamethyl-18-oxo-1-oxacyclooctadeca-8,16-dien-2-yl]dodecanoic acid)

SMILES for NP0234936 ((6s,11r)-6-hydroxy-11-[(2r,3s,7s,8e,10s,12r,13r,14r,16e)-10,12,14-trihydroxy-3,7,9,13,17-pentamethyl-18-oxo-1-oxacyclooctadeca-8,16-dien-2-yl]dodecanoic acid)

INCHI for NP0234936 ((6s,11r)-6-hydroxy-11-[(2r,3s,7s,8e,10s,12r,13r,14r,16e)-10,12,14-trihydroxy-3,7,9,13,17-pentamethyl-18-oxo-1-oxacyclooctadeca-8,16-dien-2-yl]dodecanoic acid)

Structure for NP0234936 ((6s,11r)-6-hydroxy-11-[(2r,3s,7s,8e,10s,12r,13r,14r,16e)-10,12,14-trihydroxy-3,7,9,13,17-pentamethyl-18-oxo-1-oxacyclooctadeca-8,16-dien-2-yl]dodecanoic acid)

3D Structure for NP0234936 ((6s,11r)-6-hydroxy-11-[(2r,3s,7s,8e,10s,12r,13r,14r,16e)-10,12,14-trihydroxy-3,7,9,13,17-pentamethyl-18-oxo-1-oxacyclooctadeca-8,16-dien-2-yl]dodecanoic acid)