NP-MRD: Showing NP-Card for (2s,3r)-2-methyl-3-[(3e,8r,12r)-4,8,12,16-tetramethylheptadec-3-en-1-yl]-2-[(4r,8r)-4,8,12-trimethyltridecyl]oxirane (NP0270259)

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Record Information

Version

2.0

Created at

2022-09-08 16:03:30 UTC

Updated at

2022-09-08 16:03:31 UTC

NP-MRD ID

NP0270259

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r)-2-methyl-3-[(3e,8r,12r)-4,8,12,16-tetramethylheptadec-3-en-1-yl]-2-[(4r,8r)-4,8,12-trimethyltridecyl]oxirane

Description

(2S,3R)-2-methyl-3-[(3E,8R,12R)-4,8,12,16-tetramethylheptadec-3-en-1-yl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. Based on a literature review very few articles have been published on (2S,3R)-2-methyl-3-[(3E,8R,12R)-4,8,12,16-tetramethylheptadec-3-en-1-yl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082218032D          

 41 41  0  0  1  0            999 V2000
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2724   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5067   -1.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335   -0.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554   -0.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040   -0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259   -0.0917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4991   -0.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746    0.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1964    0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5451    1.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3669    1.5475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8401    0.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156    2.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5375    2.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8861    3.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7080    3.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0566    3.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1812    2.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.5704   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7138   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717   -2.5559    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
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 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
 23 25  1  0  0  0  0
  2 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

     RDKit          3D

119119  0  0  0  0  0  0  0  0999 V2000
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    0.8010   -0.1654    2.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7941   -1.3850    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005   -1.0831   -0.3502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6656   -2.3654   -0.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -1.6906   -1.5866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1232   -1.0928   -2.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0289   -2.2913   -1.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2119   -1.3653   -1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2263   -0.2313   -2.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2849    0.7681   -2.4550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9165    1.7380   -3.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281    1.6804   -1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2388    0.8911   -0.1930 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1178   -0.0580   -1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    1.0996    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9803   -0.7624   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9721    0.3152   -1.6386 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  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
  8  6  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  6
 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  1
 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
  1 42  1  0
  1 43  1  0
  1 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  6
  9 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  6
 14 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  6
 19 71  1  0
 19 72  1  0
 19 73  1  0
 20 74  1  0
 20 75  1  0
 21 76  1  0
 21 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 24 81  1  0
 24 82  1  0
 24 83  1  0
 25 84  1  0
 25 85  1  0
 25 86  1  0
M  END


  Mrv1652309082218032D          

 41 41  0  0  1  0            999 V2000
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2724   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5067   -1.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335   -0.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554   -0.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040   -0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259   -0.0917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4991   -0.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746    0.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1964    0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5451    1.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3669    1.5475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8401    0.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156    2.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5375    2.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8861    3.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7080    3.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0566    3.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1812    2.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7138   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717   -2.5559    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
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 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
 23 25  1  0  0  0  0
  2 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>
NP0270259

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC[C@H]1O[C@@]1(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H78O/c1-32(2)18-11-20-34(5)22-13-24-36(7)25-14-26-37(8)28-16-30-39-40(10,41-39)31-17-29-38(9)27-15-23-35(6)21-12-19-33(3)4/h28,32-36,38-39H,11-27,29-31H2,1-10H3/b37-28+/t34-,35-,36-,38-,39-,40+/m1/s1

> <INCHI_KEY>
WZSNNMXVZLQRAE-RDUQQMHHSA-N

> <FORMULA>
C40H78O

> <MOLECULAR_WEIGHT>
575.063

> <EXACT_MASS>
574.605267132

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
79.64389822928351

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-methyl-3-[(3E,8R,12R)-4,8,12,16-tetramethylheptadec-3-en-1-yl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane

> <JCHEM_LOGP>
15.274135482333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.224445360108856

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
185.88350000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-methyl-3-[(3E,8R,12R)-4,8,12,16-tetramethylheptadec-3-en-1-yl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       5.596  -4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.596  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.263  -2.461   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.929  -3.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.595  -2.461   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.262  -3.231   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.508  -4.565   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.278  -3.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.813  -3.365   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.929  -1.835   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.463  -1.701   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.114  -0.305   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.648  -0.171   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.532  -1.433   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.299   1.225   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.833   1.359   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.484   2.754   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.018   2.889   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.902   1.627   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.669   4.284   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.203   4.419   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.854   5.814   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.388   5.949   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.039   7.344   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -15.272   4.687   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.930  -2.461   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.264  -3.231   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.597  -2.461   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.931  -3.231   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.931  -4.771   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.265  -2.461   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.598  -3.231   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.932  -2.461   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.266  -3.231   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.266  -4.771   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.599  -2.461   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.933  -3.231   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.267  -2.461   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.600  -3.231   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.934  -2.461   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.600  -4.771   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    8                                                       
CONECT    8    7    6    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    2   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   82    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(C)=C\CC[C@H]1O[C@@]1(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C

InChI Identifier

InChI=1S/C40H78O/c1-32(2)18-11-20-34(5)22-13-24-36(7)25-14-26-37(8)28-16-30-39-40(10,41-39)31-17-29-38(9)27-15-23-35(6)21-12-19-33(3)4/h28,32-36,38-39H,11-27,29-31H2,1-10H3/b37-28+/t34-,35-,36-,38-,39-,40+/m1/s1

InChI Key

WZSNNMXVZLQRAE-RDUQQMHHSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquaterpenoids

Direct Parent

Sesquaterpenoids

Alternative Parents

Substituents

Sesquaterpenoid
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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

162958827

PDB ID

Not Available

ChEBI ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r)-2-methyl-3-[(3e,8r,12r)-4,8,12,16-tetramethylheptadec-3-en-1-yl]-2-[(4r,8r)-4,8,12-trimethyltridecyl]oxirane (NP0270259)

MOL for NP0270259 ((2s,3r)-2-methyl-3-[(3e,8r,12r)-4,8,12,16-tetramethylheptadec-3-en-1-yl]-2-[(4r,8r)-4,8,12-trimethyltridecyl]oxirane)

3D MOL for NP0270259 ((2s,3r)-2-methyl-3-[(3e,8r,12r)-4,8,12,16-tetramethylheptadec-3-en-1-yl]-2-[(4r,8r)-4,8,12-trimethyltridecyl]oxirane)

3D SDF for NP0270259 ((2s,3r)-2-methyl-3-[(3e,8r,12r)-4,8,12,16-tetramethylheptadec-3-en-1-yl]-2-[(4r,8r)-4,8,12-trimethyltridecyl]oxirane)

3D-SDF for NP0270259 ((2s,3r)-2-methyl-3-[(3e,8r,12r)-4,8,12,16-tetramethylheptadec-3-en-1-yl]-2-[(4r,8r)-4,8,12-trimethyltridecyl]oxirane)

PDB for NP0270259 ((2s,3r)-2-methyl-3-[(3e,8r,12r)-4,8,12,16-tetramethylheptadec-3-en-1-yl]-2-[(4r,8r)-4,8,12-trimethyltridecyl]oxirane)

3D PDB for NP0270259 ((2s,3r)-2-methyl-3-[(3e,8r,12r)-4,8,12,16-tetramethylheptadec-3-en-1-yl]-2-[(4r,8r)-4,8,12-trimethyltridecyl]oxirane)

SMILES for NP0270259 ((2s,3r)-2-methyl-3-[(3e,8r,12r)-4,8,12,16-tetramethylheptadec-3-en-1-yl]-2-[(4r,8r)-4,8,12-trimethyltridecyl]oxirane)

INCHI for NP0270259 ((2s,3r)-2-methyl-3-[(3e,8r,12r)-4,8,12,16-tetramethylheptadec-3-en-1-yl]-2-[(4r,8r)-4,8,12-trimethyltridecyl]oxirane)

Structure for NP0270259 ((2s,3r)-2-methyl-3-[(3e,8r,12r)-4,8,12,16-tetramethylheptadec-3-en-1-yl]-2-[(4r,8r)-4,8,12-trimethyltridecyl]oxirane)

3D Structure for NP0270259 ((2s,3r)-2-methyl-3-[(3e,8r,12r)-4,8,12,16-tetramethylheptadec-3-en-1-yl]-2-[(4r,8r)-4,8,12-trimethyltridecyl]oxirane)