NP-MRD: Showing NP-Card for acetylenic acids (NP0173579)

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Record Information

Version

2.0

Created at

2022-09-03 10:44:27 UTC

Updated at

2022-09-03 10:44:27 UTC

NP-MRD ID

NP0173579

Secondary Accession Numbers

None

Natural Product Identification

Common Name

acetylenic acids

Description

2-Methoxy-12-methyloctadec-17-en-5-ynoyl anhydride belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Thus, 2-methoxy-12-methyloctadec-17-en-5-ynoyl anhydride is considered to be an other fatty acyl lipid molecule. acetylenic acids is found in Jodina rhombifolia. 2-Methoxy-12-methyloctadec-17-en-5-ynoyl anhydride is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261511502D          

 45 44  0  0  0  0            999 V2000
    0.4717    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    5.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5296    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2440    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6730    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3874    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3874    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1019    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8164    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5309    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2453    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6743    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6151    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    5.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    6.0474    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  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  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
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 12 13  1  0  0  0  0
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 19 20  2  0  0  0  0
  3 21  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 26 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

     RDKit          3D

111110  0  0  0  0  0  0  0  0999 V2000
    8.7291    2.9647    3.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7172    2.2773    4.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2135    0.9867    3.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4334    0.5982    2.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9746   -0.6877    1.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.1729    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3661   -0.1704   -0.4708 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7655    0.3568   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7245   -0.5336   -1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596   -1.0735   -1.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2765   -0.2316   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 61  1  0
  9 62  1  0
  7 57  1  1
  8 58  1  0
  8 59  1  0
  8 60  1  0
  6 55  1  0
  6 56  1  0
  5 53  1  0
  5 54  1  0
  4 51  1  0
  4 52  1  0
  3 49  1  0
  3 50  1  0
  2 48  1  0
  1 46  1  0
  1 47  1  0
 26 79  1  6
 27 80  1  0
 27 81  1  0
 28 82  1  0
 28 83  1  0
 31 84  1  0
 31 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 34 90  1  0
 34 91  1  0
 35 92  1  0
 35 93  1  0
 36 94  1  6
 37 95  1  0
 37 96  1  0
 37 97  1  0
 38 98  1  0
 38 99  1  0
 39100  1  0
 39101  1  0
 40102  1  0
 40103  1  0
 41104  1  0
 41105  1  0
 42106  1  0
 43107  1  0
 43108  1  0
 45109  1  0
 45110  1  0
 45111  1  0
M  END


  Mrv1533004261511502D          

 45 44  0  0  0  0            999 V2000
    0.4717    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    5.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5296    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2440    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6730    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3874    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3874    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1019    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8164    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5309    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2453    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9598    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6743    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    5.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    6.0474    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  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  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
 13 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  2  0  0  0  0
  3 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 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  3  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
 36 38  1  0  0  0  0
 38 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
 26 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0173579

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(CCC#CCCCCCC(C)CCCCC=C)C(=O)OC(=O)C(CCC#CCCCCCC(C)CCCCC=C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C40H66O5/c1-7-9-11-23-29-35(3)31-25-19-15-13-17-21-27-33-37(43-5)39(41)45-40(42)38(44-6)34-28-22-18-14-16-20-26-32-36(4)30-24-12-10-8-2/h7-8,35-38H,1-2,9-16,19-20,23-34H2,3-6H3

> <INCHI_KEY>
VOGBKCAANIAXCI-UHFFFAOYSA-N

> <FORMULA>
C40H66O5

> <MOLECULAR_WEIGHT>
626.963

> <EXACT_MASS>
626.491025225

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
80.74359362649439

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxy-12-methyloctadec-17-en-5-ynoyl 2-methoxy-12-methyloctadec-17-en-5-ynoate

> <ALOGPS_LOGP>
9.08

> <JCHEM_LOGP>
13.105208941

> <ALOGPS_LOGS>
-6.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.892136697017684

> <JCHEM_POLAR_SURFACE_AREA>
61.83

> <JCHEM_REFRACTIVITY>
189.7608

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetylenic acids

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       0.881  11.288   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.453  10.518   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.453   8.978   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.787   8.208   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.120   8.978   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.454   8.208   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.788   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.122   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.455   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.789   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.123   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.456   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.790   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.790   8.978   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -15.124   6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.457   7.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -17.791   6.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -19.125   7.438   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -20.458   6.668   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -21.792   7.438   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.881   8.208   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.881   6.668   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.214   8.978   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.548   8.208   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.548   6.668   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.882   8.978   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.215   8.208   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.549   8.978   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.883   8.208   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.218   8.978   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.882  10.518   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.215  11.288   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    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   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21    3   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   44                                                  
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                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   26   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₆O₅

Average Mass

626.9630 Da

Monoisotopic Mass

626.49103 Da

IUPAC Name

2-methoxy-12-methyloctadec-17-en-5-ynoyl 2-methoxy-12-methyloctadec-17-en-5-ynoate

Traditional Name

acetylenic acids

CAS Registry Number

Not Available

SMILES

COC(CCC#CCCCCCC(C)CCCCC=C)C(=O)OC(=O)C(CCC#CCCCCCC(C)CCCCC=C)OC

InChI Identifier

InChI=1S/C40H66O5/c1-7-9-11-23-29-35(3)31-25-19-15-13-17-21-27-33-37(43-5)39(41)45-40(42)38(44-6)34-28-22-18-14-16-20-26-32-36(4)30-24-12-10-8-2/h7-8,35-38H,1-2,9-16,19-20,23-34H2,3-6H3

InChI Key

VOGBKCAANIAXCI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Jodina rhombifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Monosaccharide
Dicarboxylic acid or derivatives
Carboxylic acid anhydride
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Other Fatty Acyls (LMFA00000001 )

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	9.08	ALOGPS
logP	13.11	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	189.76 m³·mol⁻¹	ChemAxon
Polarizability	80.74 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

10930192

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for acetylenic acids (NP0173579)

MOL for NP0173579 (acetylenic acids)

3D MOL for NP0173579 (acetylenic acids)

3D SDF for NP0173579 (acetylenic acids)

3D-SDF for NP0173579 (acetylenic acids)

PDB for NP0173579 (acetylenic acids)

3D PDB for NP0173579 (acetylenic acids)

SMILES for NP0173579 (acetylenic acids)

INCHI for NP0173579 (acetylenic acids)

Structure for NP0173579 (acetylenic acids)

3D Structure for NP0173579 (acetylenic acids)