NP-MRD: Showing NP-Card for 2-[2'(E)-3',7',11',15'-Tetramethylhexadec-2-en-1'-yl]-6-methyl-1,4-benzoh+ (NP0038515)

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Record Information

Version

2.0

Created at

2021-06-20 21:10:56 UTC

Updated at

2021-06-30 00:11:20 UTC

NP-MRD ID

NP0038515

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[2'(E)-3',7',11',15'-Tetramethylhexadec-2-en-1'-yl]-6-methyl-1,4-benzoh+

Provided By

JEOL Database JEOL Logo

Description

2-[2'(E)-3',7',11',15'-Tetramethylhexadec-2-en-1'-yl]-6-methyl-1,4-benzoh+ is found in Stypopodium flabelliforme. 2-[2'(E)-3',7',11',15'-Tetramethylhexadec-2-en-1'-yl]-6-methyl-1,4-benzoh+ was first documented in 2009 (Areche, C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123103D          

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M  END

     RDKit          3D

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   -1.8761   -0.8289   -2.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740   -2.7674   -4.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -2.2566   -4.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7214   -1.0343   -6.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721   -1.2660   -6.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0948    0.0197   -4.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068    0.3740   -6.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    1.3244   -5.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263    0.9346   -4.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276   -0.1467   -5.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042   -0.3797   -4.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759    2.2731   -5.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680    1.3703   -4.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467    2.6882   -3.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    4.2774   -2.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708    4.3112   -4.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    3.4748   -3.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    0.7212   -2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    2.1840   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293    1.1979   -2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541    2.0564    1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0
  5  4  1  0
 25 26  1  0
 35 14  2  0
 26 27  1  0
 14 15  1  0
 27 29  1  0
  6  5  2  0
 29 30  1  0
 15 16  1  0
 30 31  1  0
 14  9  1  0
 31 32  1  0
 16 17  2  0
 32 33  1  0
  9  7  2  0
 32 34  1  0
 17 19  1  0
 27 28  1  0
  7  6  1  0
 22 23  1  0
 19 20  1  0
 17 18  1  0
  7  8  1  0
 10 11  1  0
 20 21  1  0
 11 12  1  0
  5 35  1  0
 11 13  2  0
 21 22  1  0
  4  2  1  0
  9 10  1  0
  2  1  1  0
 22 24  1  0
  2  3  2  0
  6 39  1  0
 35 85  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 23 59  1  0
 23 60  1  0
 23 61  1  0
 18 49  1  0
 18 50  1  0
 18 51  1  0
 12 43  1  0
 12 44  1  0
 12 45  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END


  Mrv1652306202123103D          

 85 85  0  0  0  0            999 V2000
   -2.5069    4.5355   -1.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    3.2289   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7323    2.1442   -1.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526    3.4748    0.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876    2.3073    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108    1.8415    1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7536    0.6717    2.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0689    0.1505    3.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415    0.0219    2.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868   -1.1847    3.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104   -1.0162    4.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985   -2.3632    5.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833    0.0365    5.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    0.4938    2.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116   -0.2630    2.5743 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2084   -1.2683    1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165   -2.6093    1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484   -3.3880    2.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -3.4331    0.2933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7429   -4.4193    0.0708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1638   -3.8409    0.1524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4724   -2.6159   -0.7341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9113   -2.1580   -0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372   -2.9010   -2.2304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4444   -1.6632   -3.1131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9968   -1.9252   -4.5551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1407   -0.7216   -5.5106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6142   -0.3804   -5.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829    0.5457   -5.0625 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1206    0.3219   -4.8713 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8997    1.6192   -4.6202 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5080    2.3986   -3.3505 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3281    3.6886   -3.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    1.5757   -2.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894    1.6631    1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299    4.9959   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306    4.3568   -2.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086    5.1975   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234    2.3786    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9089    0.6316    2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1538   -0.9255    2.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680    0.3440    4.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134   -2.2381    6.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228   -2.8625    5.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285   -2.9650    5.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126   -0.7102    3.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    0.4420    2.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269   -0.8204    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799   -4.1009    2.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5825   -3.9468    2.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -2.7576    3.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551   -3.9961    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -2.7795   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -4.9027   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665   -5.2286    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674   -4.6468   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708   -3.5791    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153   -1.7928   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1185   -1.1916   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370   -2.8863   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0844   -2.0344    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007   -3.7072   -2.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104   -3.2546   -2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013   -1.3796   -3.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8761   -0.8289   -2.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740   -2.7674   -4.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -2.2566   -4.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7214   -1.0343   -6.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721   -1.2660   -6.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0948    0.0197   -4.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068    0.3740   -6.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    1.3244   -5.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263    0.9346   -4.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276   -0.1467   -5.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042   -0.3797   -4.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759    2.2731   -5.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680    1.3703   -4.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467    2.6882   -3.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    4.2774   -2.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708    4.3112   -4.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    3.4748   -3.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    0.7212   -2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    2.1840   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293    1.1979   -2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541    2.0564    1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0  0  0  0
  5  4  1  0  0  0  0
 25 26  1  0  0  0  0
 35 14  2  0  0  0  0
 26 27  1  0  0  0  0
 14 15  1  0  0  0  0
 27 29  1  0  0  0  0
  6  5  2  0  0  0  0
 29 30  1  0  0  0  0
 15 16  1  0  0  0  0
 30 31  1  0  0  0  0
 14  9  1  0  0  0  0
 31 32  1  0  0  0  0
 16 17  2  0  0  0  0
 32 33  1  0  0  0  0
  9  7  2  0  0  0  0
 32 34  1  0  0  0  0
 17 19  1  0  0  0  0
 27 28  1  0  0  0  0
  7  6  1  0  0  0  0
 22 23  1  0  0  0  0
 19 20  1  0  0  0  0
 17 18  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 11 12  1  0  0  0  0
  5 35  1  0  0  0  0
 11 13  2  0  0  0  0
 21 22  1  0  0  0  0
  4  2  1  0  0  0  0
  9 10  1  0  0  0  0
  2  1  1  0  0  0  0
 22 24  1  0  0  0  0
  2  3  2  0  0  0  0
  6 39  1  0  0  0  0
 35 85  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 19 52  1  0  0  0  0
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 20 54  1  0  0  0  0
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 21 56  1  0  0  0  0
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 22 58  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038515

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C(OC(=O)C([H])([H])[H])=C([H])C(=C1OC(=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O4/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)18-19-29-21-30(34-27(7)32)20-26(6)31(29)35-28(8)33/h18,20-24H,9-17,19H2,1-8H3/b25-18+/t23-,24+/m0/s1

> <INCHI_KEY>
RPJIXRJZUKTUGC-AQBMQYIGSA-N

> <FORMULA>
C31H50O4

> <MOLECULAR_WEIGHT>
486.737

> <EXACT_MASS>
486.37091009

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
57.727284646312924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(acetyloxy)-2-methyl-6-[(2E,7R,11S)-3,7,11,15-tetramethylhexadec-2-en-1-yl]phenyl acetate

> <ALOGPS_LOGP>
8.99

> <JCHEM_LOGP>
9.625637422333334

> <ALOGPS_LOGS>
-7.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.840946925805602

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
146.46460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(acetyloxy)-2-methyl-6-[(2E,7R,11S)-3,7,11,15-tetramethylhexadec-2-en-1-yl]phenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 85  0  0  0  0  0  0  0  0999 V2000
   -2.5069    4.5355   -1.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    3.2289   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7323    2.1442   -1.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526    3.4748    0.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876    2.3073    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108    1.8415    1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7536    0.6717    2.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0689    0.1505    3.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415    0.0219    2.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868   -1.1847    3.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3708   -3.5791    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153   -1.7928   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1185   -1.1916   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370   -2.8863   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0844   -2.0344    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007   -3.7072   -2.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104   -3.2546   -2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013   -1.3796   -3.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1721   -1.2660   -6.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0948    0.0197   -4.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068    0.3740   -6.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    1.3244   -5.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263    0.9346   -4.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276   -0.1467   -5.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042   -0.3797   -4.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759    2.2731   -5.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680    1.3703   -4.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467    2.6882   -3.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    4.2774   -2.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708    4.3112   -4.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    3.4748   -3.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    0.7212   -2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    2.1840   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293    1.1979   -2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541    2.0564    1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.507   4.535  -1.583  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.584   3.229  -0.850  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.732   2.144  -1.397  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.453   3.475   0.512  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.488   2.307   1.275  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.711   1.841   1.754  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.754   0.672   2.520  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.069   0.151   3.020  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.542   0.022   2.822  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.587  -1.185   3.535  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.510  -1.016   4.911  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.599  -2.363   5.564  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.383   0.037   5.521  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.302   0.494   2.350  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.012  -0.263   2.574  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.208  -1.268   1.477  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.317  -2.609   1.565  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.348  -3.388   2.850  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.413  -3.433   0.293  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.743  -4.419   0.071  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.164  -3.841   0.152  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.472  -2.616  -0.734  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.911  -2.158  -0.462  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.237  -2.901  -2.230  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.444  -1.663  -3.113  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.997  -1.925  -4.555  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.141  -0.722  -5.511  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.614  -0.380  -5.757  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.383   0.546  -5.063  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.121   0.322  -4.871  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.900   1.619  -4.620  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.508   2.399  -3.350  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.328   3.689  -3.262  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.704   1.576  -2.077  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.289   1.663   1.578  0.00  0.00           C+0
HETATM   36  H   UNK     0      -1.530   4.996  -1.417  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.631   4.357  -2.655  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.309   5.197  -1.246  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.623   2.379   1.512  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.909   0.632   2.508  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.154  -0.926   2.837  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.168   0.344   4.093  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.613  -2.238   6.651  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.523  -2.862   5.262  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.728  -2.965   5.292  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.013  -0.710   3.571  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.829   0.442   2.576  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.227  -0.820   0.482  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.180  -4.101   2.837  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.583  -3.947   2.984  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.491  -2.758   3.730  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.355  -3.996   0.316  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.488  -2.780  -0.585  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.603  -4.903  -0.904  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.667  -5.229   0.809  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.867  -4.647  -0.096  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.371  -3.579   1.198  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.815  -1.793  -0.437  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.119  -1.192  -0.931  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.637  -2.886  -0.839  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.084  -2.034   0.613  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.901  -3.707  -2.567  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.210  -3.255  -2.376  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.501  -1.380  -3.106  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.876  -0.829  -2.690  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.574  -2.767  -4.959  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.951  -2.257  -4.554  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.721  -1.034  -6.477  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.172  -1.266  -6.079  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.095   0.020  -4.859  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.707   0.374  -6.546  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.527   1.324  -5.823  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.826   0.935  -4.139  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.528  -0.147  -5.776  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.304  -0.380  -4.051  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.776   2.273  -5.493  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.968   1.370  -4.574  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.547   2.688  -3.417  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.034   4.277  -2.387  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.171   4.311  -4.149  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.399   3.475  -3.182  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.022   0.721  -2.044  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.504   2.184  -1.189  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.729   1.198  -2.001  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.354   2.056   1.190  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   35                                                  
CONECT    6    5    7   39                                                  
CONECT    7    9    6    8                                                  
CONECT    8    7   40   41   42                                             
CONECT    9   14    7   10                                                  
CONECT   10   11    9                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11   43   44   45                                             
CONECT   13   11                                                            
CONECT   14   35   15    9                                                  
CONECT   15   14   16   46   47                                             
CONECT   16   15   17   48                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17   49   50   51                                             
CONECT   19   17   20   52   53                                             
CONECT   20   19   21   54   55                                             
CONECT   21   20   22   56   57                                             
CONECT   22   23   21   24   58                                             
CONECT   23   22   59   60   61                                             
CONECT   24   25   22   62   63                                             
CONECT   25   24   26   64   65                                             
CONECT   26   25   27   66   67                                             
CONECT   27   26   29   28   68                                             
CONECT   28   27   69   70   71                                             
CONECT   29   27   30   72   73                                             
CONECT   30   29   31   74   75                                             
CONECT   31   30   32   76   77                                             
CONECT   32   31   33   34   78                                             
CONECT   33   32   79   80   81                                             
CONECT   34   32   82   83   84                                             
CONECT   35   14    5   85                                                  
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    6                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43   12                                                            
CONECT   44   12                                                            
CONECT   45   12                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   18                                                            
CONECT   50   18                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  170    0
END

RDKit          3D

85 85  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₀O₄

Average Mass

486.7370 Da

Monoisotopic Mass

486.37091 Da

IUPAC Name

4-(acetyloxy)-2-methyl-6-[(2E,7R,11S)-3,7,11,15-tetramethylhexadec-2-en-1-yl]phenyl acetate

Traditional Name

4-(acetyloxy)-2-methyl-6-[(2E,7R,11S)-3,7,11,15-tetramethylhexadec-2-en-1-yl]phenyl acetate

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C(OC(=O)C([H])([H])[H])=C([H])C(=C1OC(=O)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H50O4/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)18-19-29-21-30(34-27(7)32)20-26(6)31(29)35-28(8)33/h18,20-24H,9-17,19H2,1-8H3/b25-18+/t23-,24+/m0/s1

InChI Key

RPJIXRJZUKTUGC-AQBMQYIGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Stypopodium flabelliforme	JEOL database	Areche, C., et al, Phytochemistry 70, 1315 (2009)

Chemical Taxonomy

Classification

Not classified

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	8.99	ALOGPS
logP	9.63	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	146.46 m³·mol⁻¹	ChemAxon
Polarizability	57.73 Å³	ChemAxon
Number of Rings	1	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

Not Available

References

General References

Areche, C., et al. (2009). Areche, C., et al, Phytochemistry 70, 1315 (2009). Phytochem..

Showing NP-Card for 2-[2'(E)-3',7',11',15'-Tetramethylhexadec-2-en-1'-yl]-6-methyl-1,4-benzoh+ (NP0038515)

MOL for NP0038515 (2-[2'(E)-3',7',11',15'-Tetramethylhexadec-2-en-1'-yl]-6-methyl-1,4-benzoh+)

3D MOL for NP0038515 (2-[2'(E)-3',7',11',15'-Tetramethylhexadec-2-en-1'-yl]-6-methyl-1,4-benzoh+)

3D SDF for NP0038515 (2-[2'(E)-3',7',11',15'-Tetramethylhexadec-2-en-1'-yl]-6-methyl-1,4-benzoh+)

3D-SDF for NP0038515 (2-[2'(E)-3',7',11',15'-Tetramethylhexadec-2-en-1'-yl]-6-methyl-1,4-benzoh+)

PDB for NP0038515 (2-[2'(E)-3',7',11',15'-Tetramethylhexadec-2-en-1'-yl]-6-methyl-1,4-benzoh+)

3D PDB for NP0038515 (2-[2'(E)-3',7',11',15'-Tetramethylhexadec-2-en-1'-yl]-6-methyl-1,4-benzoh+)

SMILES for NP0038515 (2-[2'(E)-3',7',11',15'-Tetramethylhexadec-2-en-1'-yl]-6-methyl-1,4-benzoh+)

INCHI for NP0038515 (2-[2'(E)-3',7',11',15'-Tetramethylhexadec-2-en-1'-yl]-6-methyl-1,4-benzoh+)

Structure for NP0038515 (2-[2'(E)-3',7',11',15'-Tetramethylhexadec-2-en-1'-yl]-6-methyl-1,4-benzoh+)

3D Structure for NP0038515 (2-[2'(E)-3',7',11',15'-Tetramethylhexadec-2-en-1'-yl]-6-methyl-1,4-benzoh+)