NP-MRD: Showing NP-Card for 3,7,11,15-tetramethylhexadec-2-en-1-ol (NP0180581)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 18:58:02 UTC

Updated at

2022-09-03 18:58:02 UTC

NP-MRD ID

NP0180581

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,7,11,15-tetramethylhexadec-2-en-1-ol

Description

3,7,11,15-Tetramethylhexadec-2-en-1-ol belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. 3,7,11,15-tetramethylhexadec-2-en-1-ol is found in Abies spectabilis, Adenocaulon himalaicum, Aristolochia elegans, Artabotrys hexapetalus, Artemisia annua, Artemisia campestris, Artemisia dracunculus, Artemisia santolinifolia, Asclepias curassavica, Baccharis genistelloides, Bidens pilosa, Blainvillea acmella, Brickellia diffusa, Parasenecio auriculatus, Caesalpinia pulcherrima, Calocedrus formosana, Carpesium faberi, Carthamus tinctorius, Castanopsis fissa, Caulerpa racemosa, Cecropia pachystachya, Chamaecyparis formosensis, Glebionis coronaria, Cineraria parvifolia, Cinnamomum kotoense, Clausena dunniana, Conyza aegyptiaca, Cryptomeria japonica, Cyperus conglomeratus, Cystoclonium purpureum, Desmarestia aculeata, Desmos chinensis, Dictyota spiralis, Dimerostemma brasilianum, Dumortiera hirsuta, Elodea canadensis, Euscaphis japonica, Farfugium japonicum, Fossombronia alaskana, Geigeria brevifolia, Genista tricuspidata, Goniophlebium mengtzeense, Grangea maderaspatana, Guarea guidonia, Gunnera perpensa, Helichrysum glomeratum, Schefflera taiwaniana, Hydrocotyle sibthorpioides, Juniperus chinensis, Laurencia nipponica, Lavandula latifolia, Lemna minor, Leucosceptrum canum, Lindera glauca, Mandragora officinarum, Melaleuca leucadendra, Mikania goyazensis, Milleria quinqueflora, Mollinedia gilgiana, Morinda citrifolia, Myriophyllum verticillatum, Neolitsea hiiranensis, Oenanthe javanica, Ononis natrix, Palisada perforata, Paronychia kapela, Apopellia endiviifolia, Pellia epiphylla, Peperomia leptostachya, Photinia lucida, Picea abies, Piper aduncum, Piper auritum, Piper kadsura, Piper rusbyi, Piper sintenense, Plagiochasma rupestre, Porella platyphylla, Pteris wallichiana, Pyrus communis, Radula complanata, Raphanus sativus, Salvia divinorum, Scapania undulata, Schefflera arboricola, Sideritis soluta, Solidago nemoralis, Spermacoce alata, Syzygium formosanum, Tetragonia tetragonoides, Tetragonotheca repanda, Toona sinensis, Trichilia lepidota, Trichocolea tomentella, Tridax procumbens, Xanthium indicum, Zanthoxylum ailanthoides and Zanthoxylum beecheyanum. 3,7,11,15-Tetramethylhexadec-2-en-1-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 61 60  0  0  0  0  0  0  0  0999 V2000
   -7.3509    0.1833    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9246    0.3116    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2447   -0.8031   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8414   -2.0920    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0599   -2.5903    1.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4641    1.6684   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0254    1.7798   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667    1.5074    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681    1.5563    0.1276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2852    2.9545   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004    0.5482   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1677    0.4311   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921    0.0375    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978   -0.1044   -0.1589 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9960    1.2482   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825   -0.5159    1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767   -0.6263    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586   -1.6682    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3715   -1.7969   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9274   -0.4514   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7339   -2.7889   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8675    1.1679    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3293   -0.2684    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9301   -0.4721   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429   -0.8314   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9026   -2.0320    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7228   -2.8098   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7752   -3.5201    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6860    2.3250    0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1341    2.0737   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865    1.0886   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939    2.7951   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    2.4382    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192    0.6321    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902    1.2560    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482    3.6529   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094    3.3543    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695    3.1458   -1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468   -0.4585   -0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873    0.7268   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488   -0.4785   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841    1.2351   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5258   -0.9808    0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660    0.7663    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270   -0.8038   -0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695    1.7258    0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    1.0935   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863    1.9176   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882    0.1791    1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6095   -1.5297    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187   -0.9106    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    0.3602    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265   -1.4026   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421   -2.6599    0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7501   -2.1143    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1438    0.1681   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2860    0.0385    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7945   -0.6018   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6451   -3.3357   -0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0147   -2.2511   -2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8846   -3.4688   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 21  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 14  1  0
 14 15  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11  9  1  0
  9 10  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 19 55  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 18 53  1  0
 18 54  1  0
 17 51  1  0
 17 52  1  0
 16 49  1  0
 16 50  1  0
 14 45  1  6
 15 46  1  0
 15 47  1  0
 15 48  1  0
 13 43  1  0
 13 44  1  0
 12 41  1  0
 12 42  1  0
 11 39  1  0
 11 40  1  0
  9 35  1  1
 10 36  1  0
 10 37  1  0
 10 38  1  0
  8 33  1  0
  8 34  1  0
  7 31  1  0
  7 32  1  0
  6 29  1  0
  6 30  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
M  END


  Mrv1533004161508142D          

 21 20  0  0  0  0            999 V2000
    4.7586    3.5724    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
    5.4730    4.8099    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
    8.3309    4.8099    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
   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
   11.1888    4.8099    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
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    4.8099    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  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
 12 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  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0180581

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)=CCO

> <INCHI_IDENTIFIER>
InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3

> <INCHI_KEY>
BOTWFXYSPFMFNR-UHFFFAOYSA-N

> <FORMULA>
C20H40O

> <MOLECULAR_WEIGHT>
296.539

> <EXACT_MASS>
296.307915908

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
40.12704229424874

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,7,11,15-tetramethylhexadec-2-en-1-ol

> <ALOGPS_LOGP>
7.89

> <JCHEM_LOGP>
7.038550290000001

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.330030451338093

> <JCHEM_PKA_STRONGEST_BASIC>
-2.217044680584718

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
96.23729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7,11,15-tetramethylhexadec-2-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.216   8.978   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.551   8.978   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.886   8.978   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.554   6.668   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.888   7.438   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      28.888   8.978   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      26.220   8.978   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   17                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₄₀O

Average Mass

296.5390 Da

Monoisotopic Mass

296.30792 Da

IUPAC Name

3,7,11,15-tetramethylhexadec-2-en-1-ol

Traditional Name

3,7,11,15-tetramethylhexadec-2-en-1-ol

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)CCCC(C)CCCC(C)=CCO

InChI Identifier

InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3

InChI Key

BOTWFXYSPFMFNR-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
Abies spectabilis	LOTUS Database	35616633
Adenocaulon himalaicum	LOTUS Database	35616633
Aristolochia elegans	LOTUS Database	35616633
Artabotrys hexapetalus	LOTUS Database	35616633
Artemisia annua	LOTUS Database	35616633
Artemisia campestris	LOTUS Database	35616633
Artemisia dracunculus	LOTUS Database	35616633
Artemisia santolinifolia	LOTUS Database	35616633
Asclepias curassavica	LOTUS Database	35616633
Baccharis genistelloides	LOTUS Database	35616633
Bidens pilosa	LOTUS Database	35616633
Blainvillea acmella	LOTUS Database	35616633
Brickellia diffusa	LOTUS Database	35616633
Cacalia auriculata	LOTUS Database	35616633
Caesalpinia pulcherrima	LOTUS Database	35616633
Calocedrus formosana	LOTUS Database	35616633
Carpesium faberi	LOTUS Database	35616633
Carthamus tinctorius	LOTUS Database	35616633
Castanopsis fissa	LOTUS Database	35616633
Caulerpa racemosa	LOTUS Database	35616633
Cecropia pachystachya	LOTUS Database	35616633
Chamaecyparis formosensis	LOTUS Database	35616633
Chrysanthemum coronarium	LOTUS Database	35616633
Cineraria parvifolia	LOTUS Database	35616633
Cinnamomum kotoense	LOTUS Database	35616633
Clausena dunniana	LOTUS Database	35616633
Conyza aegyptiaca	LOTUS Database	35616633
Cryptomeria japonica	LOTUS Database	35616633
Cyperus conglomeratus	LOTUS Database	35616633
Cystoclonium purpureum	LOTUS Database	35616633
Desmarestia aculeata	LOTUS Database	35616633
Desmos chinensis	LOTUS Database	35616633
Dictyota spiralis	LOTUS Database	35616633
Dimerostemma brasilianum	LOTUS Database	35616633
Dumortiera hirsuta	LOTUS Database	35616633
Elodea canadensis	LOTUS Database	35616633
Euscaphis japonica	LOTUS Database	35616633
Farfugium japonicum	LOTUS Database	35616633
Fossombronia alaskana	LOTUS Database	35616633
Geigeria brevifolia	LOTUS Database	35616633
Genista tricuspidata	LOTUS Database	35616633
Goniophlebium mengtzeense	LOTUS Database	35616633
Grangea maderaspatana	LOTUS Database	35616633
Guarea guidonia	LOTUS Database	35616633
Gunnera perpensa	LOTUS Database	35616633
Helichrysum glomeratum	LOTUS Database	35616633
Heptapleurum taiwanianum	LOTUS Database	35616633
Hydrocotyle sibthorpioides	LOTUS Database	35616633
Juniperus chinensis	LOTUS Database	35616633
Laurencia nipponica	LOTUS Database	35616633
Lavandula latifolia	LOTUS Database	35616633
Lemna minor	LOTUS Database	35616633
Leucosceptrum canum	LOTUS Database	35616633
Lindera glauca	LOTUS Database	35616633
Mandragora officinarum	LOTUS Database	35616633
Melaleuca leucadendra	LOTUS Database	35616633
Mikania goyazensis	LOTUS Database	35616633
Milleria quinqueflora	LOTUS Database	35616633
Mollinedia gilgiana	LOTUS Database	35616633
Morinda citrifolia	LOTUS Database	35616633
Myriophyllum verticillatum	LOTUS Database	35616633
Neolitsea hiiranensis	LOTUS Database	35616633
Oenanthe javanica	LOTUS Database	35616633
Ononis natrix	LOTUS Database	35616633
Palisada perforata	LOTUS Database	35616633
Paronychia kapela	LOTUS Database	35616633
Pellia endiviifolia	LOTUS Database	35616633
Pellia epiphylla	LOTUS Database	35616633
Peperomia leptostachya	LOTUS Database	35616633
Photinia lucida	LOTUS Database	35616633
Picea abies	LOTUS Database	35616633
Piper aduncum	LOTUS Database	35616633
Piper auritum	LOTUS Database	35616633
Piper kadsura	LOTUS Database	35616633
Piper rusbyi	LOTUS Database	35616633
Piper sintenense	LOTUS Database	35616633
Plagiochasma rupestre	LOTUS Database	35616633
Porella platyphylla	LOTUS Database	35616633
Pteris wallichiana	LOTUS Database	35616633
Pyrus communis	LOTUS Database	35616633
Radula complanata	LOTUS Database	35616633
Raphanus sativus	LOTUS Database	35616633
Salvia divinorum	LOTUS Database	35616633
Scapania undulata	LOTUS Database	35616633
Schefflera arboricola	LOTUS Database	35616633
Sideritis soluta	LOTUS Database	35616633
Solidago nemoralis	LOTUS Database	35616633
Spermacoce alata	LOTUS Database	35616633
Syzygium formosanum	LOTUS Database	35616633
Tetragonia tetragonioides	LOTUS Database	35616633
Tetragonotheca repanda	LOTUS Database	35616633
Toona sinensis	LOTUS Database	35616633
Trichilia lepidota	LOTUS Database	35616633
Trichocolea tomentella	LOTUS Database	35616633
Tridax procumbens	LOTUS Database	35616633
Xanthium indicum	LOTUS Database	35616633
Zanthoxylum ailanthoides	LOTUS Database	35616633
Zanthoxylum beecheyanum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Long chain fatty alcohol
Fatty alcohol
Fatty acyl
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a small molecule (PHYTOL )

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	7.89	ALOGPS
logP	7.04	ChemAxon
logS	-6.4	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	13	ChemAxon
Refractivity	96.24 m³·mol⁻¹	ChemAxon
Polarizability	40.13 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

145386

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,7,11,15-tetramethylhexadec-2-en-1-ol (NP0180581)

MOL for NP0180581 (3,7,11,15-tetramethylhexadec-2-en-1-ol)

3D MOL for NP0180581 (3,7,11,15-tetramethylhexadec-2-en-1-ol)

3D SDF for NP0180581 (3,7,11,15-tetramethylhexadec-2-en-1-ol)

3D-SDF for NP0180581 (3,7,11,15-tetramethylhexadec-2-en-1-ol)

PDB for NP0180581 (3,7,11,15-tetramethylhexadec-2-en-1-ol)

3D PDB for NP0180581 (3,7,11,15-tetramethylhexadec-2-en-1-ol)

SMILES for NP0180581 (3,7,11,15-tetramethylhexadec-2-en-1-ol)

INCHI for NP0180581 (3,7,11,15-tetramethylhexadec-2-en-1-ol)

Structure for NP0180581 (3,7,11,15-tetramethylhexadec-2-en-1-ol)

3D Structure for NP0180581 (3,7,11,15-tetramethylhexadec-2-en-1-ol)