NP-MRD: Showing NP-Card for Ficaprenol-11 (NP0071202)

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Record Information

Version

2.0

Created at

2022-04-28 16:35:15 UTC

Updated at

2022-04-28 16:35:15 UTC

NP-MRD ID

NP0071202

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ficaprenol-11

Description

Ficaprenol 11 belongs to the class of organic compounds known as polyprenols. These are prenols with more than 4 consecutive isoprene units. Thus, ficaprenol 11 is considered to be an isoprenoid. Ficaprenol-11 is found in Arachis hypogaea, Cinnamomum burmannii, Cinnamomum subavenium MIQ., Glycine max, Lotus corniculatus, Myriophyllum verticillatum, Quercus ilex, Tarenaya spinosa and Turnera diffusa. Ficaprenol-11 was first documented in 2014 (PMID: 24468305). Based on a literature review very few articles have been published on Ficaprenol 11.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218352D          

 56 55  0  0  0  0            999 V2000
   24.3375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7500    2.8579    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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  2  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  2  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  2  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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  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  2  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  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 41 45  1  0  0  0  0
 37 46  1  0  0  0  0
 33 47  1  0  0  0  0
 29 48  1  0  0  0  0
 25 49  1  0  0  0  0
 21 50  1  0  0  0  0
 17 51  1  0  0  0  0
 13 52  1  0  0  0  0
  9 53  1  0  0  0  0
  5 54  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
M  END

     RDKit          3D

146145  0  0  0  0  0  0  0  0999 V2000
   19.2665    1.5505    1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9166    2.0878    1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6051    3.5154    1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9906    1.2665    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3761   -0.1325    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1759   -0.4608   -0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7600   -0.4722   -1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4218   -0.6772   -2.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7631   -0.3129   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3866   -0.3380   -0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5166   -1.4174   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1665   -1.2621   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0479   -1.4173   -2.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1039   -0.9889   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7156   -0.8111   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    0.6235   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    0.9775   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5599    0.8536   -2.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4207   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7013    1.7820   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    1.0464    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512   -0.4053    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8105   -1.2749    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5719   -1.0392   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392   -0.3241   -0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1753   -0.6637    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520    0.1568   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    1.6817   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889   -0.3454   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374   -1.7368   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5280   -2.1165    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -1.9244    1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474   -2.7632    2.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6226   -1.1095    2.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9255   -1.3209    1.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6726    0.2758    2.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0074    0.5721    1.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0019    0.4612    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0532    1.3253   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8001   -0.3646   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7527   -1.2337    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2143   -0.9172    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5761    0.4528    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4705    0.9138    2.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0078    1.3262   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1764    1.0458   -1.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6283    1.2860   -2.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.4919   -1.0208   -1.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6778    0.3063   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6655   -1.4219   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8254   -1.5834   -2.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9086    0.2151   -3.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3719   -0.7886   -3.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9264   -0.2011    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8560    0.6302   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3493   -0.4112   -2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4178   -1.2796    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8937   -2.4373   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3242   -2.2007   -2.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780   -0.4746   -3.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0307   -1.7291   -2.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2602   -0.8898    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0307    1.3356   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3188   -1.5272   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -2.1244   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -0.7683   -1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    0.7375   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073   -0.3013    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -1.7357    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297    2.1762   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298    1.9465   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    1.9227    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8923    0.3770   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848   -2.4345   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9291   -1.9397   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5970   -3.2443    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56146  1  0
M  END


  Mrv1652304282218352D          

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M  END
> <DATABASE_ID>
NP0071202

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO

> <INCHI_IDENTIFIER>
InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-

> <INCHI_KEY>
TXKJNHBRVLCYFX-RTRZQXHFSA-N

> <FORMULA>
C55H90O

> <MOLECULAR_WEIGHT>
767.324

> <EXACT_MASS>
766.699167518

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
99.81416752581744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-ol

> <ALOGPS_LOGP>
9.78

> <JCHEM_LOGP>
17.439811771

> <ALOGPS_LOGS>
-6.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.33002421872553

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2170474067294528

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
265.40550000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      45.430   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.890   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      43.120   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      41.580   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      40.810   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.270   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      38.500   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      36.960   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      36.190   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.650   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.880  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.340   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.570  -1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.030  -1.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.260  -2.667   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.720  -2.667   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.950  -1.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.410  -1.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.640  -2.667   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.100  -2.667   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.330  -4.001   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.790  -4.001   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.020  -2.667   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.790  -1.334   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.020   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.480   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.710  -1.334   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.170  -1.334   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.400  -2.667   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.860  -2.667   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.090  -1.334   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.550  -1.334   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.780   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.240   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.470  -1.334   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.550   1.334   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.170  -4.001   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      20.790   1.334   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      23.100  -5.335   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      27.720   0.000   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      32.340  -2.667   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      36.960  -0.000   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      41.580   2.667   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      46.200   8.002   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      46.200   5.335   0.000  0.00  0.00           C+0
CONECT    1    2   55   56                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   54                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   53                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   52                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   51                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   50                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   49                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   48                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   47                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   46                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   41                                                            
CONECT   46   37                                                            
CONECT   47   33                                                            
CONECT   48   29                                                            
CONECT   49   25                                                            
CONECT   50   21                                                            
CONECT   51   17                                                            
CONECT   52   13                                                            
CONECT   53    9                                                            
CONECT   54    5                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₅H₉₀O

Average Mass

767.3240 Da

Monoisotopic Mass

766.69917 Da

IUPAC Name

(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-ol

Traditional Name

(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-ol

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO

InChI Identifier

InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-

InChI Key

TXKJNHBRVLCYFX-RTRZQXHFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Arachis hypogaea	LOTUS Database	35616633
Cinnamomum burmanni	LOTUS Database	35616633
Cinnamomum subavenium	Plant	KNApSAcK
Glycine max	LOTUS Database	35616633
Lotus corniculatus	LOTUS Database	35616633
Myriophyllum verticillatum	LOTUS Database	35616633
Quercus ilex	LOTUS Database	35616633
Tarenaya spinosa	LOTUS Database	35616633
Turnera diffusa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenols. These are prenols with more than 4 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Polyprenols

Alternative Parents

Substituents

Polyterpenoid
Bactoprenol
Polyprenol skeleton
Fatty alcohol
Fatty acyl
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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	9.78	ALOGPS
logP	17.44	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	16.33	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	265.41 m³·mol⁻¹	ChemAxon
Polarizability	99.81 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

C00030249

Chemspider ID

9586576

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11411688

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Szewczyk K, Zidorn C: Ethnobotany, phytochemistry, and bioactivity of the genus Turnera (Passifloraceae) with a focus on damiana--Turnera diffusa. J Ethnopharmacol. 2014 Mar 28;152(3):424-43. doi: 10.1016/j.jep.2014.01.019. Epub 2014 Jan 24. [PubMed:24468305 ]

Showing NP-Card for Ficaprenol-11 (NP0071202)

MOL for NP0071202 (Ficaprenol-11)

3D MOL for NP0071202 (Ficaprenol-11)

3D SDF for NP0071202 (Ficaprenol-11)

3D-SDF for NP0071202 (Ficaprenol-11)

PDB for NP0071202 (Ficaprenol-11)

3D PDB for NP0071202 (Ficaprenol-11)

SMILES for NP0071202 (Ficaprenol-11)

INCHI for NP0071202 (Ficaprenol-11)

Structure for NP0071202 (Ficaprenol-11)

3D Structure for NP0071202 (Ficaprenol-11)