NP-MRD: Showing NP-Card for 6beta-(Hexa-2,4-dienoyloxy)-9alpha,12-dihydroxydrimenol (NP0138007)

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Record Information

Version

2.0

Created at

2022-05-31 16:42:53 UTC

Updated at

2022-05-31 16:42:53 UTC

NP-MRD ID

NP0138007

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6beta-(Hexa-2,4-dienoyloxy)-9alpha,12-dihydroxydrimenol

Description

6Beta-(Hexa-2,4-dienoyloxy)-9alpha,12-dihydroxydrimenol belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on 6beta-(Hexa-2,4-dienoyloxy)-9alpha,12-dihydroxydrimenol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218422D          

 32 33  0  0  1  0            999 V2000
   -1.4289   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    1.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  6  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 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
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 13 31  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  1  0  0  0
M  END

     RDKit          3D

 58 59  0  0  0  0  0  0  0  0999 V2000
    7.8087    2.4256   -1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7962    1.5195   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    1.6004   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    0.6928   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882    0.7110   -0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402   -0.2110   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114   -1.0565    0.8407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973   -0.2222   -0.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284   -1.0896    0.2073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3960   -2.1019   -0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051   -2.2217   -1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416   -3.3102   -2.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9009   -4.1753   -1.7503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902   -1.3404   -0.7613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5398   -2.1995    0.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330   -1.0156   -1.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212   -0.2318   -2.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -0.1544    0.0445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3043    1.1199   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621    0.0313    1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066    1.1061    2.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577    1.3154    2.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017    0.7564    1.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    1.8516    1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866    0.1528    2.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996   -0.3994    0.9054 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6882    2.4113   -2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8425    2.1061   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6692    3.4895   -0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0807    0.7972    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787    2.3329   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543   -0.0338    0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    1.4020   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404   -1.6867    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685   -2.8087   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168   -3.9312   -2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -2.9328   -3.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854   -4.6694   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1869   -2.6481   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805   -1.9694   -2.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185   -0.5851   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333   -0.5712   -3.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2890    2.0084   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3448    1.2392   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104    1.2302   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995   -0.9718    1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3535    0.2133    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455    0.9457    2.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841    2.0631    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501    2.4132    2.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139    0.9302    3.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144    2.8358    1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939    1.8749   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157    1.9690    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444   -0.9330    2.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    0.5131    2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275    0.5867    3.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619   -1.1739    1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 14 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26  9  1  0
 26 18  1  0
  2 30  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  9 34  1  1
 10 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  1
M  END


  Mrv1652305312218422D          

 32 33  0  0  1  0            999 V2000
   -1.4289   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    1.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  6  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 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
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 13 31  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0138007

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(C)=C([H])C(\[H])=C(/[H])C(=O)O[C@]1([H])C=C(CO)[C@](O)(CO)[C@@]2(C)CCCC(C)(C)[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O5/c1-5-6-7-9-17(24)26-16-12-15(13-22)21(25,14-23)20(4)11-8-10-19(2,3)18(16)20/h5-7,9,12,16,18,22-23,25H,8,10-11,13-14H2,1-4H3/b6-5+,9-7+/t16-,18+,20+,21-/m1/s1

> <INCHI_KEY>
FABFALSQMFMAOA-YWDBKMQWSA-N

> <FORMULA>
C21H32O5

> <MOLECULAR_WEIGHT>
364.482

> <EXACT_MASS>
364.22497413

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.820927574002674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S,4aS,8aS)-4-hydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl (2E,4E)-hexa-2,4-dienoate

> <JCHEM_LOGP>
2.505151580999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.859286541954791

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.994996099521089

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7712486730444654

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
103.54830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,4aS,8aS)-4-hydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl (2E,4E)-hexa-2,4-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0      -2.667  -4.620   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       0.000  -1.540   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      -1.334  -5.390   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       4.001  -3.850   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.657   1.180   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.677   1.180   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.204   2.627   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.325  -4.260   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.345  -4.260   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15   31                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   21   23                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   19   24   25   31                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   13   23   32                                             
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

View in JSmol

Synonyms

Value	Source
6b-(Hexa-2,4-dienoyloxy)-9a,12-dihydroxydrimenol	Generator
6Β-(hexa-2,4-dienoyloxy)-9α,12-dihydroxydrimenol	Generator

Chemical Formula

C₂₁H₃₂O₅

Average Mass

364.4820 Da

Monoisotopic Mass

364.22497 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

1136245-81-2

SMILES

[H]C(C)=C([H])C(\[H])=C(/[H])C(=O)O[C@]1([H])C=C(CO)[C@](O)(CO)[C@@]2(C)CCCC(C)(C)[C@]12[H]

InChI Identifier

InChI=1S/C21H32O5/c1-5-6-7-9-17(24)26-16-12-15(13-22)21(25,14-23)20(4)11-8-10-19(2,3)18(16)20/h5-7,9,12,16,18,22-23,25H,8,10-11,13-14H2,1-4H3/b6-5+,9-7+/t16-,18+,20+,21-/m1/s1

InChI Key

FABFALSQMFMAOA-YWDBKMQWSA-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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
1,2-diol
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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

22842412

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24069152

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 6beta-(Hexa-2,4-dienoyloxy)-9alpha,12-dihydroxydrimenol (NP0138007)

MOL for NP0138007 (6beta-(Hexa-2,4-dienoyloxy)-9alpha,12-dihydroxydrimenol)

3D MOL for NP0138007 (6beta-(Hexa-2,4-dienoyloxy)-9alpha,12-dihydroxydrimenol)

3D SDF for NP0138007 (6beta-(Hexa-2,4-dienoyloxy)-9alpha,12-dihydroxydrimenol)

3D-SDF for NP0138007 (6beta-(Hexa-2,4-dienoyloxy)-9alpha,12-dihydroxydrimenol)

PDB for NP0138007 (6beta-(Hexa-2,4-dienoyloxy)-9alpha,12-dihydroxydrimenol)

3D PDB for NP0138007 (6beta-(Hexa-2,4-dienoyloxy)-9alpha,12-dihydroxydrimenol)

SMILES for NP0138007 (6beta-(Hexa-2,4-dienoyloxy)-9alpha,12-dihydroxydrimenol)

INCHI for NP0138007 (6beta-(Hexa-2,4-dienoyloxy)-9alpha,12-dihydroxydrimenol)

Structure for NP0138007 (6beta-(Hexa-2,4-dienoyloxy)-9alpha,12-dihydroxydrimenol)

3D Structure for NP0138007 (6beta-(Hexa-2,4-dienoyloxy)-9alpha,12-dihydroxydrimenol)