NP-MRD: Showing NP-Card for Iron linoleate (NP0333896)

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Record Information

Version

2.0

Created at

2024-09-09 21:10:00 UTC

Updated at

2024-09-09 21:10:00 UTC

NP-MRD ID

NP0333896

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Iron linoleate

Description

It is used as a food additive.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05242323422D          

 49 46  0  0  0  0            999 V2000
   -4.9441    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2297    2.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2297    2.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152    1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007    0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007   -0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861   -0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006   -0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150   -0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295   -0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440   -0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0585   -0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0585   -1.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -0.4290    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.8445    3.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5590    2.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5590    2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2735    1.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2735    0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9880    0.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9880   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7024   -0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1314   -0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8458   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5603   -0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2748   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9892   -0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7037   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4182   -0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1327   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8471   -0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5616   -0.4297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8471   -1.6672    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4874   -0.0165    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
   -2.0863    0.8085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152   -0.8415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718    0.3960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -1.6665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7024    0.8078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2735   -0.8422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169    0.3953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1314   -1.6672    0.0000 H   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 42  1  0  0  0  0
  6  7  2  0  0  0  0
  7 43  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 44  1  0  0  0  0
  9 10  2  0  0  0  0
 10 45  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  2  0  0  0  0
 18 20  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 46  1  0  0  0  0
 26 27  2  0  0  0  0
 27 47  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 48  1  0  0  0  0
 29 30  2  0  0  0  0
 30 49  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
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  CHG  3  20  -1  40  -1  41   2
M  END


  Mrv2104 05242323422D          

 49 46  0  0  0  0            999 V2000
   -4.9441    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2297    2.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2297    2.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152    1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007    0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007   -0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861   -0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006   -0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150   -0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295   -0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440   -0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0585   -0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0585   -1.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -0.4290    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.8445    3.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5590    2.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5590    2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2735    1.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2735    0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9880    0.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9880   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7024   -0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1314   -0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8458   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5603   -0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2748   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9892   -0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7037   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4182   -0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1327   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8471   -0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5616   -0.4297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8471   -1.6672    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4874   -0.0165    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
   -2.0863    0.8085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152   -0.8415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718    0.3960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -1.6665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7024    0.8078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2735   -0.8422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169    0.3953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1314   -1.6672    0.0000 H   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 42  1  0  0  0  0
  6  7  2  0  0  0  0
  7 43  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 44  1  0  0  0  0
  9 10  2  0  0  0  0
 10 45  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  2  0  0  0  0
 18 20  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 46  1  0  0  0  0
 26 27  2  0  0  0  0
 27 47  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 48  1  0  0  0  0
 29 30  2  0  0  0  0
 30 49  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
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  CHG  3  20  -1  40  -1  41   2
M  END
> <DATABASE_ID>
NP0333896

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Fe++].[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCC([O-])=O.[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C18H32O2.Fe/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*7-6+,10-9+;

> <INCHI_KEY>
ZSQBPVSZJOFMEE-QHZHXWOHSA-L

> <FORMULA>
C36H62FeO4

> <MOLECULAR_WEIGHT>
614.733

> <EXACT_MASS>
614.399746

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
34.98061968847157

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda2-iron(2+) bis((9E,12E)-octadeca-9,12-dienoate)

> <JCHEM_LOGP>
6.421876794333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
99.35589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
lambda2-iron(2+) bis((9E,12E)-octadeca-9,12-dienoate)

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0      -9.229   6.129   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.895   5.359   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.895   3.819   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.562   3.049   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.562   1.509   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.228   0.739   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.228  -0.801   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.894  -1.571   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.561  -0.801   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.227  -1.571   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.107  -0.801   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.440  -1.571   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.774  -0.801   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.108  -1.571   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.441  -0.801   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.775  -1.571   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.109  -0.801   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.442  -1.571   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.442  -3.111   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.776  -0.801   0.000  0.00  0.00           O-1
HETATM   21  C   UNK     0      16.510   6.128   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.843   5.358   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.843   3.818   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.177   3.048   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.177   1.508   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.511   0.738   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.511  -0.802   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.845  -1.572   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.178  -0.802   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.512  -1.572   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.846  -0.802   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.179  -1.572   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.513  -0.802   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.847  -1.572   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.180  -0.802   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.514  -1.572   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      33.848  -0.802   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      35.181  -1.572   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      36.515  -0.802   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      35.181  -3.112   0.000  0.00  0.00           O-1
HETATM   41 Fe   UNK     0      12.110  -0.031   0.000  0.00  0.00          Fe+2
HETATM   42  H   UNK     0      -3.894   1.509   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.562  -1.571   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.561   0.739   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.227  -3.111   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      21.845   1.508   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      19.177  -1.572   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      23.178   0.738   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      24.512  -3.112   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   42    7                                                  
CONECT    7    6   43    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   44   10                                                  
CONECT   10    9   45   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   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   22                                                            
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   46   27                                                  
CONECT   27   26   47   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   48   30                                                  
CONECT   30   29   49   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   29                                                            
CONECT   49   30                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   92    0
END

View in JSmol

Synonyms

Value	Source
Iron(2+);(9E,12E)-octadeca-9,12-dienoic acid	Generator

Chemical Formula

C₃₆H₆₂FeO₄

Average Mass

614.7330 Da

Monoisotopic Mass

614.39975 Da

IUPAC Name

lambda2-iron(2+) bis((9E,12E)-octadeca-9,12-dienoate)

Traditional Name

lambda2-iron(2+) bis((9E,12E)-octadeca-9,12-dienoate)

CAS Registry Number

Not Available

SMILES

[Fe++].[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCC([O-])=O.[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCC([O-])=O

InChI Identifier

InChI=1S/2C18H32O2.Fe/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*7-6+,10-9+;

InChI Key

ZSQBPVSZJOFMEE-QHZHXWOHSA-L

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	6.42	ChemAxon
pKa (Strongest Acidic)	4.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.13 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	99.36 m³·mol⁻¹	ChemAxon
Polarizability	34.98 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

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

21256140

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Iron linoleate (NP0333896)

MOL for NP0333896 (Iron linoleate)

3D MOL for NP0333896 (Iron linoleate)

3D SDF for NP0333896 (Iron linoleate)

3D-SDF for NP0333896 (Iron linoleate)

PDB for NP0333896 (Iron linoleate)

3D PDB for NP0333896 (Iron linoleate)

SMILES for NP0333896 (Iron linoleate)

INCHI for NP0333896 (Iron linoleate)

Structure for NP0333896 (Iron linoleate)

3D Structure for NP0333896 (Iron linoleate)