NP-MRD: Showing NP-Card for 17-oxohexacos-20-enoic acid (NP0184770)

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Record Information

Version

1.0

Created at

2022-09-03 23:59:17 UTC

Updated at

2022-09-03 23:59:17 UTC

NP-MRD ID

NP0184770

Secondary Accession Numbers

None

Natural Product Identification

Common Name

17-oxohexacos-20-enoic acid

Description

17-Oxohexacos-20-enoic acid belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. 17-oxohexacos-20-enoic acid is found in Cuspidaria convoluta. 17-Oxohexacos-20-enoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201506032D          

 29 28  0  0  0  0            999 V2000
    8.2796   10.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    5.6052    0.0000 O   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
  6  5  1  4  0  0  0
  6  7  2  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  2  0  0  0  0
 10 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  2  0  0  0  0
 27 29  1  0  0  0  0
M  END

     RDKit          3D

 77 76  0  0  0  0  0  0  0  0999 V2000
   10.4034    1.3799    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4547    0.0858   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3085   -1.1703    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1064   -1.6657    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3518   -0.9641    2.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5876    0.2064    1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2305    0.1683    1.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579    1.3146    1.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3859    0.8244    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4403    1.8583    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213    2.9836    0.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768    1.5613   -1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.4970   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697    0.1411   -1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761   -0.9520   -1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -1.3828   -1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451   -0.2590   -2.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413    0.3010   -1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707   -0.7260   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5264   -0.0549    0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3682   -1.0225    1.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4651   -1.5935    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3665   -0.4934    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4863   -1.1135   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4178   -0.0610   -1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0487    0.7093    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9721    1.7409   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1173    1.8364   -1.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7003    2.6251    0.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3746    1.9610    0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6294    2.0441    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2563    1.2984    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6977    0.0980   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4335    0.0263   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1387   -1.2069    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7840   -2.0346   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3118   -2.7701    1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3649   -1.9475    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6583   -1.6552    2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0648   -0.6491    2.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477    1.0997    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8391   -0.7396    2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9302    2.1480    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8097    1.7182    2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    0.3694   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    0.0296    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    1.2092   -1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344    2.4598   -1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -0.4353   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315    0.8786    0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621   -0.2797   -2.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338    1.0407   -1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826   -1.8042   -0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663   -0.6300   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884   -2.2195   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128   -1.8413   -2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360   -0.6695   -3.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279    0.5887   -2.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803    0.7327   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874    1.1765   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212   -1.5454   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6464   -1.1600   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0711    0.8426    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790    0.3078    1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003   -0.5232    2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6501   -1.8357    1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0987   -2.3090    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0659   -2.2204   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8370    0.2691   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8204   -0.0373    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0252   -1.6728   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0432   -1.8550    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2467   -0.5715   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8515    0.6146   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6410    0.0471    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3252    1.2400    0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0986    2.3207    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 29  1  0
 27 28  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
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 24 71  1  0
 24 72  1  0
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 25 74  1  0
 26 75  1  0
 26 76  1  0
 29 77  1  0
M  END


  Mrv1533004201506032D          

 29 28  0  0  0  0            999 V2000
    8.2796   10.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    5.6052    0.0000 O   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
  6  5  1  4  0  0  0
  6  7  2  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  2  0  0  0  0
 10 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  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0184770

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC=CCCC(=O)CCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H48O3/c1-2-3-4-5-13-16-19-22-25(27)23-20-17-14-11-9-7-6-8-10-12-15-18-21-24-26(28)29/h13,16H,2-12,14-15,17-24H2,1H3,(H,28,29)

> <INCHI_KEY>
KBDNHCBOCXMQNL-UHFFFAOYSA-N

> <FORMULA>
C26H48O3

> <MOLECULAR_WEIGHT>
408.667

> <EXACT_MASS>
408.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
54.55539242235619

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-oxohexacos-20-enoic acid

> <ALOGPS_LOGP>
8.75

> <JCHEM_LOGP>
9.161130045666667

> <ALOGPS_LOGS>
-6.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228778

> <JCHEM_PKA_STRONGEST_BASIC>
-7.35264977047782

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
124.85159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.55e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-oxohexacos-20-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      15.455  19.703   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.789  18.933   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.789  17.393   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.123  16.623   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.123  15.083   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.456  14.313   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      23.457  10.463   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      46.130  12.773   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      44.796  10.463   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
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   12                                                  
CONECT   11   10                                                            
CONECT   12   10   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   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

View in JSmol

Synonyms

Value	Source
17-Oxohexacos-20-enoate	Generator

Chemical Formula

C₂₆H₄₈O₃

Average Mass

408.6670 Da

Monoisotopic Mass

408.36035 Da

IUPAC Name

17-oxohexacos-20-enoic acid

Traditional Name

17-oxohexacos-20-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC=CCCC(=O)CCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C26H48O3/c1-2-3-4-5-13-16-19-22-25(27)23-20-17-14-11-9-7-6-8-10-12-15-18-21-24-26(28)29/h13,16H,2-12,14-15,17-24H2,1H3,(H,28,29)

InChI Key

KBDNHCBOCXMQNL-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
Cuspidaria convoluta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Unsaturated fatty acid
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	8.75	ALOGPS
logP	9.16	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	124.85 m³·mol⁻¹	ChemAxon
Polarizability	54.56 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

76543222

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 17-oxohexacos-20-enoic acid (NP0184770)

MOL for NP0184770 (17-oxohexacos-20-enoic acid)

3D MOL for NP0184770 (17-oxohexacos-20-enoic acid)

3D SDF for NP0184770 (17-oxohexacos-20-enoic acid)

3D-SDF for NP0184770 (17-oxohexacos-20-enoic acid)

PDB for NP0184770 (17-oxohexacos-20-enoic acid)

3D PDB for NP0184770 (17-oxohexacos-20-enoic acid)

SMILES for NP0184770 (17-oxohexacos-20-enoic acid)

INCHI for NP0184770 (17-oxohexacos-20-enoic acid)

Structure for NP0184770 (17-oxohexacos-20-enoic acid)

3D Structure for NP0184770 (17-oxohexacos-20-enoic acid)