NP-MRD: Showing NP-Card for (2r,7s,11s,15s)-7,11,15,19-tetramethyl-3-methylidene-2-[(2e,7r)-3,7,11-trimethyldodec-2-en-1-yl]icosan-1-ol (NP0311747)

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Record Information

Version

2.0

Created at

2022-09-11 07:57:21 UTC

Updated at

2022-09-11 07:57:21 UTC

NP-MRD ID

NP0311747

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,7s,11s,15s)-7,11,15,19-tetramethyl-3-methylidene-2-[(2e,7r)-3,7,11-trimethyldodec-2-en-1-yl]icosan-1-ol

Description

(2R,7S,11S,15S)-7,11,15,19-tetramethyl-3-methylidene-2-[(2E,7R)-3,7,11-trimethyldodec-2-en-1-yl]icosan-1-ol belongs to the class of organic compounds known as polyprenols. These are prenols with more than 4 consecutive isoprene units. (2r,7s,11s,15s)-7,11,15,19-tetramethyl-3-methylidene-2-[(2e,7r)-3,7,11-trimethyldodec-2-en-1-yl]icosan-1-ol is found in Elodea canadensis. Based on a literature review very few articles have been published on (2R,7S,11S,15S)-7,11,15,19-tetramethyl-3-methylidene-2-[(2E,7R)-3,7,11-trimethyldodec-2-en-1-yl]icosan-1-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112209572D          

 41 40  0  0  1  0            999 V2000
   22.5690    5.6052    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
   21.8546    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
   20.4256    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  1  0  0  0  0  0  0  0  0  0
   19.7112    5.6052    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
   18.2822    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
   16.8533    6.4302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8533    5.6052    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
   15.4243    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
   13.9954    6.4302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9954    5.6052    0.0000 C   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
   12.5664    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
   11.1375    6.4302    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    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.2835    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    8.0802    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5703    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2848    6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.2848    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9993    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7137    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4282    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1427    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8572    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1427    5.6052    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  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 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  1  0  0  0
 16 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
 21 23  1  0  0  0  0
 24  2  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END

     RDKit          3D

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   -0.5553    0.4023   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853    0.1011   -1.0474 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.4307   -1.0706   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111   -1.4199   -1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7463   -0.3036   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9412   -0.8324   -1.7449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2224   -2.2691   -1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1303    0.0154   -1.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 22 81  1  0
 22 82  1  0
 22 83  1  0
 21 80  1  0
 23 84  1  0
 23 85  1  0
 23 86  1  0
 20 78  1  0
 20 79  1  0
 19 76  1  0
 19 77  1  0
 18 74  1  0
 18 75  1  0
 16 70  1  1
 17 71  1  0
 17 72  1  0
 17 73  1  0
 15 68  1  0
 15 69  1  0
 14 66  1  0
 14 67  1  0
 13 64  1  0
 13 65  1  0
 11 60  1  6
 12 61  1  0
 12 62  1  0
 12 63  1  0
 10 58  1  0
 10 59  1  0
  9 56  1  0
  9 57  1  0
  8 54  1  0
  8 55  1  0
  6 50  1  6
  7 51  1  0
  7 52  1  0
  7 53  1  0
  5 48  1  0
  5 49  1  0
  4 46  1  0
  4 47  1  0
  3 44  1  0
  3 45  1  0
  1 42  1  0
  1 43  1  0
 24 87  1  6
 25 88  1  0
 25 89  1  0
 26 90  1  0
 27 91  1  0
 27 92  1  0
 28 93  1  0
 30 94  1  0
 30 95  1  0
 30 96  1  0
 31 97  1  0
 31 98  1  0
 32 99  1  0
 32100  1  0
 33101  1  0
 33102  1  0
 34103  1  1
 35104  1  0
 35105  1  0
 35106  1  0
 36107  1  0
 36108  1  0
 37109  1  0
 37110  1  0
 38111  1  0
 38112  1  0
 39113  1  0
 40114  1  0
 40115  1  0
 40116  1  0
 41117  1  0
 41118  1  0
 41119  1  0
M  END


  Mrv1652309112209572D          

 41 40  0  0  1  0            999 V2000
   22.5690    5.6052    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
   21.8546    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
   20.4256    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  1  0  0  0  0  0  0  0  0  0
   19.7112    5.6052    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
   18.2822    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
   16.8533    6.4302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8533    5.6052    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
   15.4243    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
   13.9954    6.4302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9954    5.6052    0.0000 C   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
   12.5664    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
   11.1375    6.4302    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    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.2835    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    8.0802    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5703    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2848    6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.2848    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9993    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7137    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4282    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1427    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8572    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1427    5.6052    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  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 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  1  0  0  0
 16 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
 21 23  1  0  0  0  0
 24  2  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0311747

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(=C)[C@H](CO)C\C=C(/C)CCC[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H78O/c1-32(2)17-11-19-34(5)21-13-22-36(7)23-14-24-37(8)27-16-28-39(10)40(31-41)30-29-38(9)26-15-25-35(6)20-12-18-33(3)4/h29,32-37,40-41H,10-28,30-31H2,1-9H3/b38-29+/t34-,35+,36-,37-,40-/m0/s1

> <INCHI_KEY>
BQROJCNUDBFNBI-MAPUMDPJSA-N

> <FORMULA>
C40H78O

> <MOLECULAR_WEIGHT>
575.063

> <EXACT_MASS>
574.605267132

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
79.56307334254419

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,7S,11S,15S)-7,11,15,19-tetramethyl-3-methylidene-2-[(2E,7R)-3,7,11-trimethyldodec-2-en-1-yl]icosan-1-ol

> <JCHEM_LOGP>
14.716576205666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.991330112626922

> <JCHEM_PKA_STRONGEST_BASIC>
-1.490392208736984

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
187.84980000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,7S,11S,15S)-7,11,15,19-tetramethyl-3-methylidene-2-[(2E,7R)-3,7,11-trimethyldodec-2-en-1-yl]icosan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      42.129  10.463   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      36.794  10.463   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.459  10.463   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.125  10.463   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.790  10.463   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      43.463  14.313   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      44.796  15.083   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      46.130  12.773   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      47.464  12.003   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      47.464  10.463   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      48.797  12.773   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      50.131  12.003   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      51.465  12.773   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      52.798  12.003   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      52.798  10.463   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      54.132  12.773   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      55.466  12.003   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      56.799  12.773   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      58.133  12.003   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      59.467  12.773   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      58.133  10.463   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    2   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₇₈O

Average Mass

575.0630 Da

Monoisotopic Mass

574.60527 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(=C)[C@H](CO)C\C=C(/C)CCC[C@H](C)CCCC(C)C

InChI Identifier

InChI=1S/C40H78O/c1-32(2)17-11-19-34(5)21-13-22-36(7)23-14-24-37(8)27-16-28-39(10)40(31-41)30-29-38(9)26-15-25-35(6)20-12-18-33(3)4/h29,32-37,40-41H,10-28,30-31H2,1-9H3/b38-29+/t34-,35+,36-,37-,40-/m0/s1

InChI Key

BQROJCNUDBFNBI-MAPUMDPJSA-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
Elodea canadensis	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

Polyprenol skeleton
Diterpenoid
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

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

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

162965905

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,7s,11s,15s)-7,11,15,19-tetramethyl-3-methylidene-2-[(2e,7r)-3,7,11-trimethyldodec-2-en-1-yl]icosan-1-ol (NP0311747)

MOL for NP0311747 ((2r,7s,11s,15s)-7,11,15,19-tetramethyl-3-methylidene-2-[(2e,7r)-3,7,11-trimethyldodec-2-en-1-yl]icosan-1-ol)

3D MOL for NP0311747 ((2r,7s,11s,15s)-7,11,15,19-tetramethyl-3-methylidene-2-[(2e,7r)-3,7,11-trimethyldodec-2-en-1-yl]icosan-1-ol)

3D SDF for NP0311747 ((2r,7s,11s,15s)-7,11,15,19-tetramethyl-3-methylidene-2-[(2e,7r)-3,7,11-trimethyldodec-2-en-1-yl]icosan-1-ol)

3D-SDF for NP0311747 ((2r,7s,11s,15s)-7,11,15,19-tetramethyl-3-methylidene-2-[(2e,7r)-3,7,11-trimethyldodec-2-en-1-yl]icosan-1-ol)

PDB for NP0311747 ((2r,7s,11s,15s)-7,11,15,19-tetramethyl-3-methylidene-2-[(2e,7r)-3,7,11-trimethyldodec-2-en-1-yl]icosan-1-ol)

3D PDB for NP0311747 ((2r,7s,11s,15s)-7,11,15,19-tetramethyl-3-methylidene-2-[(2e,7r)-3,7,11-trimethyldodec-2-en-1-yl]icosan-1-ol)

SMILES for NP0311747 ((2r,7s,11s,15s)-7,11,15,19-tetramethyl-3-methylidene-2-[(2e,7r)-3,7,11-trimethyldodec-2-en-1-yl]icosan-1-ol)

INCHI for NP0311747 ((2r,7s,11s,15s)-7,11,15,19-tetramethyl-3-methylidene-2-[(2e,7r)-3,7,11-trimethyldodec-2-en-1-yl]icosan-1-ol)

Structure for NP0311747 ((2r,7s,11s,15s)-7,11,15,19-tetramethyl-3-methylidene-2-[(2e,7r)-3,7,11-trimethyldodec-2-en-1-yl]icosan-1-ol)

3D Structure for NP0311747 ((2r,7s,11s,15s)-7,11,15,19-tetramethyl-3-methylidene-2-[(2e,7r)-3,7,11-trimethyldodec-2-en-1-yl]icosan-1-ol)