NP-MRD: Showing NP-Card for (2r,4e,9r,13r)-5,9,13,17-tetramethyl-2-[(6s,10s)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol (NP0207507)

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Record Information

Version

2.0

Created at

2022-09-05 04:08:41 UTC

Updated at

2022-09-05 04:08:41 UTC

NP-MRD ID

NP0207507

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,4e,9r,13r)-5,9,13,17-tetramethyl-2-[(6s,10s)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol

Description

(2R,4E,9R,13R)-5,9,13,17-tetramethyl-2-[(6S,10S)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-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. (2r,4e,9r,13r)-5,9,13,17-tetramethyl-2-[(6s,10s)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol is found in Trianthema portulacastrum. Based on a literature review very few articles have been published on (2R,4E,9R,13R)-5,9,13,17-tetramethyl-2-[(6S,10S)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052206082D          

 41 40  0  0  1  0            999 V2000
   17.2362    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3783    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5204    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9506    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8085    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9519    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.8098    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6677    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3822    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6677    4.1763    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  0  0  0  0
 16 18  1  0  0  0  0
 19  2  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  1  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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 19 20  1  0
 20 21  1  0
 19  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 40114  1  0
 40115  1  0
 40116  1  0
 39113  1  0
 41117  1  0
 41118  1  0
 41119  1  0
 38111  1  0
 38112  1  0
 37109  1  0
 37110  1  0
 36107  1  0
 36108  1  0
 34103  1  1
 35104  1  0
 35105  1  0
 35106  1  0
 33101  1  0
 33102  1  0
 32 99  1  0
 32100  1  0
 31 97  1  0
 31 98  1  0
 29 93  1  6
 30 94  1  0
 30 95  1  0
 30 96  1  0
 28 91  1  0
 28 92  1  0
 27 89  1  0
 27 90  1  0
 26 87  1  0
 26 88  1  0
 25 84  1  0
 25 85  1  0
 25 86  1  0
 23 83  1  0
 22 81  1  0
 22 82  1  0
 19 77  1  1
 20 78  1  0
 20 79  1  0
 21 80  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  1
  7 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  6
 12 61  1  0
 12 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  0
 17 71  1  0
 17 72  1  0
 17 73  1  0
 18 74  1  0
 18 75  1  0
 18 76  1  0
M  END


  Mrv1652309052206082D          

 41 40  0  0  1  0            999 V2000
   17.2362    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3783    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5204    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9519    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.8098    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6677    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3822    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6677    4.1763    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  0  0  0  0
 16 18  1  0  0  0  0
 19  2  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  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  1  1  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>
NP0207507

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H78O/c1-32(2)17-11-19-34(5)21-13-23-36(7)25-15-26-38(9)29-30-40(31-41)39(10)28-16-27-37(8)24-14-22-35(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+/m1/s1

> <INCHI_KEY>
GAIFBEYPAFEXOA-KLQHPKOWSA-N

> <FORMULA>
C40H78O

> <MOLECULAR_WEIGHT>
575.063

> <EXACT_MASS>
574.605267132

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
79.49543865096061

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4E,9R,13R)-5,9,13,17-tetramethyl-2-[(6S,10S)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-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,4E,9R,13R)-5,9,13,17-tetramethyl-2-[(6S,10S)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      32.174   7.796   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.839   7.796   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.505   7.796   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.170   7.796   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.508  11.646   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      34.842  12.416   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      37.509   9.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      37.509   7.796   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.843  10.106   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.176   9.336   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      41.510  10.106   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      42.844   9.336   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      42.844   7.796   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      44.177  10.106   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      45.511   9.336   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      46.845  10.106   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      48.178   9.336   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      48.178   7.796   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      49.512  10.106   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      50.846   9.336   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      52.179  10.106   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      53.513   9.336   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      54.847  10.106   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      53.513   7.796   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
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                                                            
CONECT   19    2   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   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

(2R,4E,9R,13R)-5,9,13,17-tetramethyl-2-[(6S,10S)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol

Traditional Name

(2R,4E,9R,13R)-5,9,13,17-tetramethyl-2-[(6S,10S)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C40H78O/c1-32(2)17-11-19-34(5)21-13-23-36(7)25-15-26-38(9)29-30-40(31-41)39(10)28-16-27-37(8)24-14-22-35(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+/m1/s1

InChI Key

GAIFBEYPAFEXOA-KLQHPKOWSA-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
Trianthema portulacastrum	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

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	14.72	ChemAxon
pKa (Strongest Acidic)	17.99	ChemAxon
pKa (Strongest Basic)	-1.5	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	28	ChemAxon
Refractivity	187.85 m³·mol⁻¹	ChemAxon
Polarizability	79.5 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

552851

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

637211

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,4e,9r,13r)-5,9,13,17-tetramethyl-2-[(6s,10s)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol (NP0207507)

MOL for NP0207507 ((2r,4e,9r,13r)-5,9,13,17-tetramethyl-2-[(6s,10s)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol)

3D MOL for NP0207507 ((2r,4e,9r,13r)-5,9,13,17-tetramethyl-2-[(6s,10s)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol)

3D SDF for NP0207507 ((2r,4e,9r,13r)-5,9,13,17-tetramethyl-2-[(6s,10s)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol)

3D-SDF for NP0207507 ((2r,4e,9r,13r)-5,9,13,17-tetramethyl-2-[(6s,10s)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol)

PDB for NP0207507 ((2r,4e,9r,13r)-5,9,13,17-tetramethyl-2-[(6s,10s)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol)

3D PDB for NP0207507 ((2r,4e,9r,13r)-5,9,13,17-tetramethyl-2-[(6s,10s)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol)

SMILES for NP0207507 ((2r,4e,9r,13r)-5,9,13,17-tetramethyl-2-[(6s,10s)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol)

INCHI for NP0207507 ((2r,4e,9r,13r)-5,9,13,17-tetramethyl-2-[(6s,10s)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol)

Structure for NP0207507 ((2r,4e,9r,13r)-5,9,13,17-tetramethyl-2-[(6s,10s)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol)

3D Structure for NP0207507 ((2r,4e,9r,13r)-5,9,13,17-tetramethyl-2-[(6s,10s)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol)