NP-MRD: Showing NP-Card for (+)-Crambescidic acid (NP0076366)

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Record Information

Version

2.0

Created at

2022-04-28 21:30:42 UTC

Updated at

2022-04-28 21:30:42 UTC

NP-MRD ID

NP0076366

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Crambescidic acid

Description

CHEMBL4129187 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. (+)-Crambescidic acid is found in Monanchora arbuscula, Monanchora dianchora and Monanchora unguifera. Based on a literature review very few articles have been published on CHEMBL4129187.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223302D          

 47 51  0  0  1  0            999 V2000
   -5.6845    2.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 45  8  1  0
 46 10  1  0
 46 13  1  0
 36 42  1  6
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  6
  9 60  1  0
  9 61  1  0
 10 62  1  6
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  6
 14 68  1  6
 18 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 23 79  1  0
 23 80  1  0
 24 81  1  0
 24 82  1  0
 25 83  1  0
 25 84  1  0
 26 85  1  0
 26 86  1  0
 27 87  1  0
 27 88  1  0
 28 89  1  0
 28 90  1  0
 29 91  1  0
 29 92  1  0
 30 93  1  0
 30 94  1  0
 31 95  1  0
 31 96  1  0
 32 97  1  0
 32 98  1  0
 35 99  1  0
 37100  1  0
 37101  1  0
 38102  1  0
 38103  1  0
 39104  1  0
 39105  1  0
 40106  1  1
 41107  1  0
 41108  1  0
 41109  1  0
 45110  1  0
  7 58  1  0
  7 59  1  0
  6 56  1  0
  6 57  1  0
  5 55  1  0
  4 54  1  0
M  END


  Mrv1652304282223302D          

 47 51  0  0  1  0            999 V2000
   -5.6845    2.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8999    1.9230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584    3.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7439    1.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5644    1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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    2.4750    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    2.4750    0.0000 C   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    2.4750    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    2.4750    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  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
   -1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 O   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
   -5.2430    3.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8561    2.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4262    2.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2479    2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7024    3.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4474    3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6750    4.2256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9668    3.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6011    5.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2757    5.5221    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  6  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  3  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  2  0  0  0  0
 11 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  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  2  0  0  0  0
 29 31  1  0  0  0  0
  6 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
  6 36  1  0  0  0  0
 35 37  1  6  0  0  0
  4 38  1  0  0  0  0
 39 38  1  6  0  0  0
  1 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  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 39 45  1  0  0  0  0
 44 46  1  1  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076366

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1O[C@@]2(C[C@H]3CC[C@H]4[C@@H](C(=O)OCCCCCCCCCCCCCCCC(O)=O)[C@@]5(CCC[C@H](C)O5)N=C(N2)N34)CCC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H63N3O6/c1-3-31-21-16-17-25-37(47-31)28-30-23-24-32-34(38(26-19-20-29(2)46-38)40-36(39-37)41(30)32)35(44)45-27-18-14-12-10-8-6-4-5-7-9-11-13-15-22-33(42)43/h16,21,29-32,34H,3-15,17-20,22-28H2,1-2H3,(H,39,40)(H,42,43)/t29-,30+,31+,32-,34-,37+,38-/m0/s1

> <INCHI_KEY>
FMCTUMJBUUGELW-UUQLOORJSA-N

> <FORMULA>
C38H63N3O6

> <MOLECULAR_WEIGHT>
657.937

> <EXACT_MASS>
657.471686761

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
79.83821201848713

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-{[(1'R,2S,4'S,5'R,6S,7''R,10'R)-7''-ethyl-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0^{4,12}]dodecane-10',2''-oxepin]-7'-en-5'-yl]carbonyloxy}hexadecanoic acid

> <ALOGPS_LOGP>
6.57

> <JCHEM_LOGP>
7.625299033777637

> <ALOGPS_LOGS>
-6.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.652019852073027

> <JCHEM_PKA_STRONGEST_BASIC>
9.89115946710375

> <JCHEM_POLAR_SURFACE_AREA>
109.69000000000001

> <JCHEM_REFRACTIVITY>
184.1481

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-{[(1'R,2S,4'S,5'R,6S,7''R,10'R)-7''-ethyl-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0^{4,12}]dodecane-10',2''-oxepin]-7'-en-5'-yl]carbonyloxy}hexadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0     -10.611   4.065   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.147   3.590   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -8.002   4.620   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -8.322   6.126   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -6.668   6.930   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.989   2.344   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.520   2.183   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      20.005   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      18.672   6.160   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.001   5.390   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      -9.787   6.602   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0     -10.931   5.572   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.996   4.459   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.529   4.597   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -14.378   5.882   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -13.902   7.347   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.460   7.888   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -11.138   7.098   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -12.322   9.422   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.581  10.308   0.000  0.00  0.00           C+0
CONECT    1    2   39                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   38                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   32   36                                             
CONECT    7    6    8   11                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9    2                                                       
CONECT   11    7   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   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                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    6   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35    6                                                       
CONECT   37   35                                                            
CONECT   38    4   39                                                       
CONECT   39   38    1   40   45                                             
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44   39                                                       
CONECT   46   44   47                                                       
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₆₃N₃O₆

Average Mass

657.9370 Da

Monoisotopic Mass

657.47169 Da

IUPAC Name

16-{[(1'R,2S,4'S,5'R,6S,7''R,10'R)-7''-ethyl-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0^{4,12}]dodecane-10',2''-oxepin]-7'-en-5'-yl]carbonyloxy}hexadecanoic acid

Traditional Name

16-{[(1'R,2S,4'S,5'R,6S,7''R,10'R)-7''-ethyl-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0^{4,12}]dodecane-10',2''-oxepin]-7'-en-5'-yl]carbonyloxy}hexadecanoic acid

CAS Registry Number

Not Available

SMILES

CC[C@H]1O[C@@]2(C[C@H]3CC[C@H]4[C@@H](C(=O)OCCCCCCCCCCCCCCCC(O)=O)[C@@]5(CCC[C@H](C)O5)N=C(N2)N34)CCC=C1

InChI Identifier

InChI=1S/C38H63N3O6/c1-3-31-21-16-17-25-37(47-31)28-30-23-24-32-34(38(26-19-20-29(2)46-38)40-36(39-37)41(30)32)35(44)45-27-18-14-12-10-8-6-4-5-7-9-11-13-15-22-33(42)43/h16,21,29-32,34H,3-15,17-20,22-28H2,1-2H3,(H,39,40)(H,42,43)/t29-,30+,31+,32-,34-,37+,38-/m0/s1

InChI Key

FMCTUMJBUUGELW-UUQLOORJSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Monanchora arbuscula	LOTUS Database	35616633
Monanchora dianchora	-	KNApSAcK
Monanchora unguifera	-	KNApSAcK

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
Amino fatty acid
Heterocyclic fatty acid
1,3-diazinane
Dicarboxylic acid or derivatives
Hydropyrimidine
1,4,5,6-tetrahydropyrimidine
Oxane
Pyrrolidine
Carboxylic acid ester
Guanidine
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Amine
Organonitrogen compound
Organooxygen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	6.57	ALOGPS
logP	7.63	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
pKa (Strongest Basic)	9.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	109.69 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	184.15 m³·mol⁻¹	ChemAxon
Polarizability	79.84 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

10480919

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21778290

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Crambescidic acid (NP0076366)

MOL for NP0076366 ((+)-Crambescidic acid)

3D MOL for NP0076366 ((+)-Crambescidic acid)

3D SDF for NP0076366 ((+)-Crambescidic acid)

3D-SDF for NP0076366 ((+)-Crambescidic acid)

PDB for NP0076366 ((+)-Crambescidic acid)

3D PDB for NP0076366 ((+)-Crambescidic acid)

SMILES for NP0076366 ((+)-Crambescidic acid)

INCHI for NP0076366 ((+)-Crambescidic acid)

Structure for NP0076366 ((+)-Crambescidic acid)

3D Structure for NP0076366 ((+)-Crambescidic acid)