NP-MRD: Showing NP-Card for (2e,4e,7r,8e,10e,12e,14s)-7,14-dihydroxy-7,9,13,17-tetramethyloctadeca-2,4,8,10,12,16-hexaenoic acid (NP0235049)

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Record Information

Version

2.0

Created at

2022-09-06 17:27:26 UTC

Updated at

2022-09-06 17:27:26 UTC

NP-MRD ID

NP0235049

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,4e,7r,8e,10e,12e,14s)-7,14-dihydroxy-7,9,13,17-tetramethyloctadeca-2,4,8,10,12,16-hexaenoic acid

Description

(2E,4E,7R,8E,10E,12E,14S)-7,14-dihydroxy-7,9,13,17-tetramethyloctadeca-2,4,8,10,12,16-hexaenoic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (2e,4e,7r,8e,10e,12e,14s)-7,14-dihydroxy-7,9,13,17-tetramethyloctadeca-2,4,8,10,12,16-hexaenoic acid is found in Arcyria cinerea. Based on a literature review very few articles have been published on (2E,4E,7R,8E,10E,12E,14S)-7,14-dihydroxy-7,9,13,17-tetramethyloctadeca-2,4,8,10,12,16-hexaenoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062219272D          

 26 25  0  0  1  0            999 V2000
   10.3125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3000    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   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
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  1  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

     RDKit          3D

 58 57  0  0  0  0  0  0  0  0999 V2000
   -8.5323   -0.0717    0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6282    0.5744   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0859    1.6824   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3456    0.1376   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8677   -0.9532    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7894   -0.5222    1.4960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2773    0.5061    2.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5571   -0.0283    0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662    1.2437    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4448   -0.7614    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996   -0.3329    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296   -1.0855    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -0.6296   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    0.6335   -0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -1.3731    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150   -1.0254   -0.5207 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5618   -0.9286   -2.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453   -2.1611   -0.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954    0.0992    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5148    0.4066   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6409    0.3099    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8891    0.6312   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0610    0.5602    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3135    0.8889   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3054    1.2497   -1.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5337    0.8120    0.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4768    0.5085    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7001   -1.1286    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1025   -0.0317    1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6876    1.2573   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2258    2.1915   -1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7653    2.3873   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6888    0.5959   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4913   -1.7978   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7154   -1.3605    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5068   -1.3632    2.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7124    1.1569    1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3339    1.8844    0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636    1.8334    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914    1.0713   -0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100   -1.6880    1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304    0.5894   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626   -2.0217    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908    0.6197   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4715   -0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173    0.8732   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633   -2.3112    0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506   -1.6941   -2.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736    0.0352   -2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666   -1.1712   -2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158   -2.1921    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3955   -0.2963    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    1.0446    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5655    0.7248   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317   -0.0081    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8823    0.9394   -1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0394    0.2476    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5756    0.3574    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  6
 16 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 26  1  0
 24 25  2  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  1
  7 37  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 26 58  1  0
M  END


  Mrv1652309062219272D          

 26 25  0  0  1  0            999 V2000
   10.3125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3000    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   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
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  1  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0235049

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O4/c1-17(2)13-14-20(23)19(4)11-9-10-18(3)16-22(5,26)15-8-6-7-12-21(24)25/h6-13,16,20,23,26H,14-15H2,1-5H3,(H,24,25)/b8-6+,10-9+,12-7+,18-16+,19-11+/t20-,22+/m0/s1

> <INCHI_KEY>
AJIPQLGQGAHQQV-RMIYBBOLSA-N

> <FORMULA>
C22H32O4

> <MOLECULAR_WEIGHT>
360.494

> <EXACT_MASS>
360.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.09991813878382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,7R,8E,10E,12E,14S)-7,14-dihydroxy-7,9,13,17-tetramethyloctadeca-2,4,8,10,12,16-hexaenoic acid

> <JCHEM_LOGP>
3.8829736633333325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.27204445159604

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6076198553551935

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9074124983879414

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
113.4771

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,7R,8E,10E,12E,14S)-7,14-dihydroxy-7,9,13,17-tetramethyloctadeca-2,4,8,10,12,16-hexaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      19.250  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.710  -4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.940  -5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.940  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.400  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.630  -1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      15.400  -0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.090  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.320  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.320  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.780  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.010   1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.470   1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.700   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.700   2.667   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.160   4.207   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.160   1.127   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    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   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

View in JSmol

Synonyms

Value	Source
(2E,4E,7R,8E,10E,12E,14S)-7,14-Dihydroxy-7,9,13,17-tetramethyloctadeca-2,4,8,10,12,16-hexaenoate	Generator

Chemical Formula

C₂₂H₃₂O₄

Average Mass

360.4940 Da

Monoisotopic Mass

360.23006 Da

IUPAC Name

(2E,4E,7R,8E,10E,12E,14S)-7,14-dihydroxy-7,9,13,17-tetramethyloctadeca-2,4,8,10,12,16-hexaenoic acid

Traditional Name

(2E,4E,7R,8E,10E,12E,14S)-7,14-dihydroxy-7,9,13,17-tetramethyloctadeca-2,4,8,10,12,16-hexaenoic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CC[C@H](O)C(\C)=C\C=C\C(\C)=C\[C@](C)(O)C\C=C\C=C\C(O)=O

InChI Identifier

InChI=1S/C22H32O4/c1-17(2)13-14-20(23)19(4)11-9-10-18(3)16-22(5,26)15-8-6-7-12-21(24)25/h6-13,16,20,23,26H,14-15H2,1-5H3,(H,24,25)/b8-6+,10-9+,12-7+,18-16+,19-11+/t20-,22+/m0/s1

InChI Key

AJIPQLGQGAHQQV-RMIYBBOLSA-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
Arcyria cinerea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Octadecanoid
Farsesane sesquiterpenoid
Sesquiterpenoid
Long-chain fatty acid
Branched fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Tertiary alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
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	3.88	ChemAxon
pKa (Strongest Acidic)	4.61	ChemAxon
pKa (Strongest Basic)	-0.91	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	113.48 m³·mol⁻¹	ChemAxon
Polarizability	43.1 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

78443600

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588424

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e,4e,7r,8e,10e,12e,14s)-7,14-dihydroxy-7,9,13,17-tetramethyloctadeca-2,4,8,10,12,16-hexaenoic acid (NP0235049)

MOL for NP0235049 ((2e,4e,7r,8e,10e,12e,14s)-7,14-dihydroxy-7,9,13,17-tetramethyloctadeca-2,4,8,10,12,16-hexaenoic acid)

3D MOL for NP0235049 ((2e,4e,7r,8e,10e,12e,14s)-7,14-dihydroxy-7,9,13,17-tetramethyloctadeca-2,4,8,10,12,16-hexaenoic acid)

3D SDF for NP0235049 ((2e,4e,7r,8e,10e,12e,14s)-7,14-dihydroxy-7,9,13,17-tetramethyloctadeca-2,4,8,10,12,16-hexaenoic acid)

3D-SDF for NP0235049 ((2e,4e,7r,8e,10e,12e,14s)-7,14-dihydroxy-7,9,13,17-tetramethyloctadeca-2,4,8,10,12,16-hexaenoic acid)

PDB for NP0235049 ((2e,4e,7r,8e,10e,12e,14s)-7,14-dihydroxy-7,9,13,17-tetramethyloctadeca-2,4,8,10,12,16-hexaenoic acid)

3D PDB for NP0235049 ((2e,4e,7r,8e,10e,12e,14s)-7,14-dihydroxy-7,9,13,17-tetramethyloctadeca-2,4,8,10,12,16-hexaenoic acid)

SMILES for NP0235049 ((2e,4e,7r,8e,10e,12e,14s)-7,14-dihydroxy-7,9,13,17-tetramethyloctadeca-2,4,8,10,12,16-hexaenoic acid)

INCHI for NP0235049 ((2e,4e,7r,8e,10e,12e,14s)-7,14-dihydroxy-7,9,13,17-tetramethyloctadeca-2,4,8,10,12,16-hexaenoic acid)

Structure for NP0235049 ((2e,4e,7r,8e,10e,12e,14s)-7,14-dihydroxy-7,9,13,17-tetramethyloctadeca-2,4,8,10,12,16-hexaenoic acid)

3D Structure for NP0235049 ((2e,4e,7r,8e,10e,12e,14s)-7,14-dihydroxy-7,9,13,17-tetramethyloctadeca-2,4,8,10,12,16-hexaenoic acid)