NP-MRD: Showing NP-Card for type iv cyanolipid eicosanoyl ester (NP0299877)

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Record Information

Version

2.0

Created at

2022-09-10 11:57:45 UTC

Updated at

2022-09-10 11:57:45 UTC

NP-MRD ID

NP0299877

Secondary Accession Numbers

None

Natural Product Identification

Common Name

type iv cyanolipid eicosanoyl ester

Description

Type iv cyanolipid 20:0 Ester belongs to the class of organic compounds known as type 1 cyanolipids. These are diesters of 1-cyano-2-hydroxymethylprop-2-en-1-ol. Thus, type IV cyanolipid 20:0 Ester is considered to be a fatty acid. type iv cyanolipid eicosanoyl ester is found in Ungnadia speciosa. Based on a literature review very few articles have been published on Type iv cyanolipid 20:0 Ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102213572D          

 28 27  0  0  0  0            999 V2000
   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    5.4947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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
M  END

     RDKit          3D

 73 72  0  0  0  0  0  0  0  0999 V2000
    8.6672    1.2619    4.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9955    1.0295    2.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7264    0.7949    1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5148    0.9974    2.9321 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0347    1.2546    4.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    1.4581    5.3635 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9969   -0.2105    2.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124   -0.2350    1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174    0.8648    0.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776   -1.4964    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595   -1.3611   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038   -0.9069   -1.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987   -0.7354   -2.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629    0.2249   -3.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    0.2028   -2.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -1.0469   -2.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642   -0.9548   -2.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329   -0.7408   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652   -0.6755   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    0.4303   -0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7450    0.5101   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882   -0.7383   -0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9391   -0.7187   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6992    0.3793   -0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1113    0.5395   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4888    0.9552    0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0801    0.1482    2.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7303    0.7511    3.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7571    1.2966    4.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1285    1.4351    4.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7126    0.3339    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9008    1.8123    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1159    0.1963    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1862    1.8218    2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199   -1.9224    1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5031   -2.2346    0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640   -0.6194   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5385   -2.3704   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5230   -0.0394   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6835   -1.7487   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3216   -0.4247   -3.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276   -1.7724   -3.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782    0.2962   -4.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7897    1.2618   -3.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263    0.9927   -3.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216    0.6076   -1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786   -1.9029   -2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675   -1.3011   -4.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596   -1.8669   -2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150   -0.0491   -2.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840    0.1466   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -1.6107   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027   -0.4539    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363   -1.6740   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779    1.3743   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447    0.3518   -2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8022    0.8316    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245    1.3668   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0092   -1.6283   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670   -0.8559   -1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9122   -0.8538    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3671   -1.6799   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1959    1.3976   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5560    0.3046   -1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6211   -0.4481   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5426    1.3053   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1273    2.0286    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6270    1.0876    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3339   -0.9047    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9714    0.2577    2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8168    0.5598    3.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4457    1.8040    3.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2820    0.2096    4.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  8  1  0
  8  9  2  0
  8  7  1  0
  7  4  1  0
  4  5  1  0
  5  6  3  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
 28 71  1  0
 28 72  1  0
 28 73  1  0
 27 69  1  0
 27 70  1  0
 26 67  1  0
 26 68  1  0
 25 65  1  0
 25 66  1  0
 24 63  1  0
 24 64  1  0
 23 61  1  0
 23 62  1  0
 22 59  1  0
 22 60  1  0
 21 57  1  0
 21 58  1  0
 20 55  1  0
 20 56  1  0
 19 53  1  0
 19 54  1  0
 18 51  1  0
 18 52  1  0
 17 49  1  0
 17 50  1  0
 16 47  1  0
 16 48  1  0
 15 45  1  0
 15 46  1  0
 14 43  1  0
 14 44  1  0
 13 41  1  0
 13 42  1  0
 12 39  1  0
 12 40  1  0
 11 37  1  0
 11 38  1  0
 10 35  1  0
 10 36  1  0
  4 34  1  6
  3 31  1  0
  3 32  1  0
  3 33  1  0
  1 29  1  0
  1 30  1  0
M  END


  Mrv1652309102213572D          

 28 27  0  0  0  0            999 V2000
   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    5.4947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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
M  END
> <DATABASE_ID>
NP0299877

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OC(C#N)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C25H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)28-24(22-26)23(2)3/h24H,2,4-21H2,1,3H3

> <INCHI_KEY>
QRRHXDDYKWYHPW-UHFFFAOYSA-N

> <FORMULA>
C25H45NO2

> <MOLECULAR_WEIGHT>
391.64

> <EXACT_MASS>
391.345029693

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
52.08529007836391

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-cyano-2-methylprop-2-en-1-yl icosanoate

> <JCHEM_LOGP>
8.903251051333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.091206186147423

> <JCHEM_POLAR_SURFACE_AREA>
50.089999999999996

> <JCHEM_REFRACTIVITY>
118.51059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-cyano-2-methylprop-2-en-1-yl icosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      20.433  13.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.766  15.647   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.100  11.797   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      23.100  10.257   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      24.434  14.107   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      25.767  11.797   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      51.107  14.107   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   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                                                       
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                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₄₅NO₂

Average Mass

391.6400 Da

Monoisotopic Mass

391.34503 Da

IUPAC Name

1-cyano-2-methylprop-2-en-1-yl icosanoate

Traditional Name

1-cyano-2-methylprop-2-en-1-yl icosanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC(C#N)C(C)=C

InChI Identifier

InChI=1S/C25H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)28-24(22-26)23(2)3/h24H,2,4-21H2,1,3H3

InChI Key

QRRHXDDYKWYHPW-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
Ungnadia speciosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as type 1 cyanolipids. These are diesters of 1-cyano-2-hydroxymethylprop-2-en-1-ol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Type 1 cyanolipids

Alternative Parents

Substituents

Cyanolipid type 1 skeleton
Carboxylic acid ester
Nitrile
Carbonitrile
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Cyanide
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Cyano fatty acids (LMFA01110001 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.9	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	50.09 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	118.51 m³·mol⁻¹	ChemAxon
Polarizability	52.09 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

24822042

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24778484

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for type iv cyanolipid eicosanoyl ester (NP0299877)

MOL for NP0299877 (type iv cyanolipid eicosanoyl ester)

3D MOL for NP0299877 (type iv cyanolipid eicosanoyl ester)

3D SDF for NP0299877 (type iv cyanolipid eicosanoyl ester)

3D-SDF for NP0299877 (type iv cyanolipid eicosanoyl ester)

PDB for NP0299877 (type iv cyanolipid eicosanoyl ester)

3D PDB for NP0299877 (type iv cyanolipid eicosanoyl ester)

SMILES for NP0299877 (type iv cyanolipid eicosanoyl ester)

INCHI for NP0299877 (type iv cyanolipid eicosanoyl ester)

Structure for NP0299877 (type iv cyanolipid eicosanoyl ester)

3D Structure for NP0299877 (type iv cyanolipid eicosanoyl ester)