NP-MRD: Showing NP-Card for (2e,7s,11s)-3,7,11,15-tetramethylhexadec-2-en-1-yl (2e,7r,11r)-3,7,11,15-tetramethylhexadec-2-enoate (NP0171442)

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Record Information

Version

2.0

Created at

2022-09-03 07:57:36 UTC

Updated at

2022-09-03 07:57:36 UTC

NP-MRD ID

NP0171442

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,7s,11s)-3,7,11,15-tetramethylhexadec-2-en-1-yl (2e,7r,11r)-3,7,11,15-tetramethylhexadec-2-enoate

Description

(2E,7S,11S)-3,7,11,15-tetramethylhexadec-2-en-1-yl (2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate 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. (2e,7s,11s)-3,7,11,15-tetramethylhexadec-2-en-1-yl (2e,7r,11r)-3,7,11,15-tetramethylhexadec-2-enoate is found in Azolla nilotica. Based on a literature review very few articles have been published on (2E,7S,11S)-3,7,11,15-tetramethylhexadec-2-en-1-yl (2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032209582D          

 42 41  0  0  1  0            999 V2000
    4.7586    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    7.2849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4717    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    9.7599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9572   10.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   10.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   10.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006   11.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006   12.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151   12.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   12.6474    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
    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  1  0  0  0  0  0  0  0  0  0
    7.6164    2.7474    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
    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  1  0  0  0  0  0  0  0  0  0
   10.4743    2.7474    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
   11.9033    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
   13.3322    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 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
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END

     RDKit          3D

118117  0  0  0  0  0  0  0  0999 V2000
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   -0.6930    1.0039    0.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    1.6569   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388    2.1120   -1.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.9046   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774    1.5123   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745    0.7666    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    1.8356   -0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426    2.7213    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016    2.2144    1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538    0.9684    1.3550 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -11.0370    0.8354   -2.2418 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7261    0.0488   -3.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 41113  1  0
 41114  1  0
 41115  1  0
 40112  1  0
 42116  1  0
 42117  1  0
 42118  1  0
 39110  1  0
 39111  1  0
 38108  1  0
 38109  1  0
 37106  1  0
 37107  1  0
 35102  1  6
 36103  1  0
 36104  1  0
 36105  1  0
 34100  1  0
 34101  1  0
 33 98  1  0
 33 99  1  0
 32 96  1  0
 32 97  1  0
 30 92  1  6
 31 93  1  0
 31 94  1  0
 31 95  1  0
 29 90  1  0
 29 91  1  0
 28 88  1  0
 28 89  1  0
 27 86  1  0
 27 87  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  8 49  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  6
 15 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  6
 20 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 25 80  1  0
 25 81  1  0
 25 82  1  0
 26 83  1  0
 26 84  1  0
 26 85  1  0
M  END


  Mrv1652309032209582D          

 42 41  0  0  1  0            999 V2000
    4.7586    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    7.2849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4717    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    9.7599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9572   10.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   10.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   10.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006   11.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006   12.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151   12.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   12.6474    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
    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  1  0  0  0  0  0  0  0  0  0
    7.6164    2.7474    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
    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  1  0  0  0  0  0  0  0  0  0
   10.4743    2.7474    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
   11.9033    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
   13.3322    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 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
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0171442

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H76O2/c1-32(2)17-11-19-34(5)21-13-23-36(7)25-15-27-38(9)29-30-42-40(41)31-39(10)28-16-26-37(8)24-14-22-35(6)20-12-18-33(3)4/h29,31-37H,11-28,30H2,1-10H3/b38-29+,39-31+/t34-,35+,36-,37+/m0/s1

> <INCHI_KEY>
XMRPKMHVDLXNMJ-ZJBITLKASA-N

> <FORMULA>
C40H76O2

> <MOLECULAR_WEIGHT>
589.046

> <EXACT_MASS>
588.584531687

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
79.3851350804365

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,7S,11S)-3,7,11,15-tetramethylhexadec-2-en-1-yl (2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate

> <ALOGPS_LOGP>
10.24

> <JCHEM_LOGP>
15.295179576000002

> <ALOGPS_LOGS>
-7.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.810847633371252

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
188.84980000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,7S,11S)-3,7,11,15-tetramethylhexadec-2-en-1-yl (2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       8.883   5.128   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.549   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.215   6.668   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.882   7.438   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.548   6.668   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.548   5.128   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.214   7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.214   8.978   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.548   9.748   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.881   9.748   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.881  11.288   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.453  12.058   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.453  13.598   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.881  14.368   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.787  14.368   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.787  15.908   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.120  16.678   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.120  18.218   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.787  18.988   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.454  18.988   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.454  20.528   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.788  21.298   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.788  22.838   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.122  23.608   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.454  23.608   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.217   5.128   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.552   5.128   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.887   5.128   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
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   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    2   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

View in JSmol

Synonyms

Value	Source
(2E,7S,11S)-3,7,11,15-Tetramethylhexadec-2-en-1-yl (2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid	Generator

Chemical Formula

C₄₀H₇₆O₂

Average Mass

589.0460 Da

Monoisotopic Mass

588.58453 Da

IUPAC Name

(2E,7S,11S)-3,7,11,15-tetramethylhexadec-2-en-1-yl (2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate

Traditional Name

(2E,7S,11S)-3,7,11,15-tetramethylhexadec-2-en-1-yl (2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C40H76O2/c1-32(2)17-11-19-34(5)21-13-23-36(7)25-15-27-38(9)29-30-42-40(41)31-39(10)28-16-26-37(8)24-14-22-35(6)20-12-18-33(3)4/h29,31-37H,11-28,30H2,1-10H3/b38-29+,39-31+/t34-,35+,36-,37+/m0/s1

InChI Key

XMRPKMHVDLXNMJ-ZJBITLKASA-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
Azolla nilotica	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
Fatty alcohol ester
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	10.24	ALOGPS
logP	15.3	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	188.85 m³·mol⁻¹	ChemAxon
Polarizability	79.39 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

162921878

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e,7s,11s)-3,7,11,15-tetramethylhexadec-2-en-1-yl (2e,7r,11r)-3,7,11,15-tetramethylhexadec-2-enoate (NP0171442)

MOL for NP0171442 ((2e,7s,11s)-3,7,11,15-tetramethylhexadec-2-en-1-yl (2e,7r,11r)-3,7,11,15-tetramethylhexadec-2-enoate)

3D MOL for NP0171442 ((2e,7s,11s)-3,7,11,15-tetramethylhexadec-2-en-1-yl (2e,7r,11r)-3,7,11,15-tetramethylhexadec-2-enoate)

3D SDF for NP0171442 ((2e,7s,11s)-3,7,11,15-tetramethylhexadec-2-en-1-yl (2e,7r,11r)-3,7,11,15-tetramethylhexadec-2-enoate)

3D-SDF for NP0171442 ((2e,7s,11s)-3,7,11,15-tetramethylhexadec-2-en-1-yl (2e,7r,11r)-3,7,11,15-tetramethylhexadec-2-enoate)

PDB for NP0171442 ((2e,7s,11s)-3,7,11,15-tetramethylhexadec-2-en-1-yl (2e,7r,11r)-3,7,11,15-tetramethylhexadec-2-enoate)

3D PDB for NP0171442 ((2e,7s,11s)-3,7,11,15-tetramethylhexadec-2-en-1-yl (2e,7r,11r)-3,7,11,15-tetramethylhexadec-2-enoate)

SMILES for NP0171442 ((2e,7s,11s)-3,7,11,15-tetramethylhexadec-2-en-1-yl (2e,7r,11r)-3,7,11,15-tetramethylhexadec-2-enoate)

INCHI for NP0171442 ((2e,7s,11s)-3,7,11,15-tetramethylhexadec-2-en-1-yl (2e,7r,11r)-3,7,11,15-tetramethylhexadec-2-enoate)

Structure for NP0171442 ((2e,7s,11s)-3,7,11,15-tetramethylhexadec-2-en-1-yl (2e,7r,11r)-3,7,11,15-tetramethylhexadec-2-enoate)

3D Structure for NP0171442 ((2e,7s,11s)-3,7,11,15-tetramethylhexadec-2-en-1-yl (2e,7r,11r)-3,7,11,15-tetramethylhexadec-2-enoate)