NP-MRD: Showing NP-Card for (2e)-3-{2-[(1s,2r,4ar,8ar)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxybut-2-en-1-yl icosanoate (NP0218441)

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Record Information

Version

2.0

Created at

2022-09-05 19:06:39 UTC

Updated at

2022-09-05 19:06:39 UTC

NP-MRD ID

NP0218441

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-3-{2-[(1s,2r,4ar,8ar)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxybut-2-en-1-yl icosanoate

Description

(2E)-3-{2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]ethyl}-4-hydroxybut-2-en-1-yl icosanoate belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position. (2e)-3-{2-[(1s,2r,4ar,8ar)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxybut-2-en-1-yl icosanoate is found in Symphyopappus reticulatus. Based on a literature review very few articles have been published on (2E)-3-{2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]ethyl}-4-hydroxybut-2-en-1-yl icosanoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052221062D          

 43 44  0  0  1  0            999 V2000
   17.2600    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9744    6.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6889    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4034    6.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1179    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8323    6.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5468    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2613    6.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9757    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6902    6.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4047    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1191    6.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8336    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5481    6.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2626    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9770    6.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6915    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4060    6.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1204    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8349    6.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8349    7.0525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5494    5.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2639    6.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9783    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6928    6.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4073    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4073    4.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6928    7.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4073    7.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1217    7.0525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   34.5914    6.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4039    7.8277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   34.8736    8.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2164    7.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7467    7.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4645    6.5637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   37.2770    6.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9948    5.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8073    6.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7126    5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9002    5.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3699    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6520    6.4205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  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  0  0  0  0
 14 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  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  6  0  0  0
 30 43  1  0  0  0  0
 36 43  1  0  0  0  0
M  END


  Mrv1652309052221062D          

 43 44  0  0  1  0            999 V2000
   17.2600    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9744    6.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6889    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4034    6.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1179    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8323    6.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5468    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2613    6.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9757    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6902    6.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4047    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1191    6.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8336    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5481    6.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2626    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9770    6.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6915    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4060    6.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1204    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8349    6.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8349    7.0525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5494    5.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2639    6.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9783    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6928    6.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4073    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4073    4.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6928    7.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4073    7.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1217    7.0525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   34.5914    6.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4039    7.8277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   34.8736    8.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2164    7.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7467    7.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4645    6.5637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   37.2770    6.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9948    5.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8073    6.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7126    5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9002    5.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3699    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6520    6.4205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  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  0  0  0  0
 14 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  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  6  0  0  0
 30 43  1  0  0  0  0
 36 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218441

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OC\C=C(\CO)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C40H72O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-38(42)43-32-29-36(33-41)28-31-40(5)35(3)27-30-39(4)34(2)24-23-25-37(39)40/h24,29,35,37,41H,6-23,25-28,30-33H2,1-5H3/b36-29+/t35-,37+,39+,40+/m1/s1

> <INCHI_KEY>
NTUVSLFBUCCYBW-DOCLARNESA-N

> <FORMULA>
C40H72O3

> <MOLECULAR_WEIGHT>
601.013

> <EXACT_MASS>
600.548146178

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
79.84566443117639

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-{2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]ethyl}-4-hydroxybut-2-en-1-yl icosanoate

> <JCHEM_LOGP>
12.519934181666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.148544315494128

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7338267164028673

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
186.89640000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-{2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxybut-2-en-1-yl icosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      32.219  10.855   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.552  11.625   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.886  10.855   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      36.220  11.625   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      37.553  10.855   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      38.887  11.625   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      40.221  10.855   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      41.554  11.625   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      42.888  10.855   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      44.222  11.625   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      45.555  10.855   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      46.889  11.625   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      48.223  10.855   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      49.556  11.625   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      50.890  10.855   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      52.224  11.625   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      53.557  10.855   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      54.891  11.625   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      56.225  10.855   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      57.559  11.625   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      57.559  13.165   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      58.892  10.855   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      60.226  11.625   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      61.560  10.855   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      62.893  11.625   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      64.227  10.855   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      64.227   9.315   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      62.893  13.165   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      64.227  13.935   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      65.561  13.165   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      64.571  11.985   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      66.087  14.612   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      65.097  15.791   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      67.604  14.879   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      68.594  13.699   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      68.067  12.252   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      69.584  12.520   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      69.057  11.073   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      70.574  11.340   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      68.530   9.625   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      67.014   9.358   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      66.024  10.538   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      66.550  11.985   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   43                                             
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   43                                             
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   30   36                                                  
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

View in JSmol

Synonyms

Value	Source
(2E)-3-{2-[(1S,2R,4ar,8ar)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]ethyl}-4-hydroxybut-2-en-1-yl icosanoic acid	Generator

Chemical Formula

C₄₀H₇₂O₃

Average Mass

601.0130 Da

Monoisotopic Mass

600.54815 Da

IUPAC Name

(2E)-3-{2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]ethyl}-4-hydroxybut-2-en-1-yl icosanoate

Traditional Name

(2E)-3-{2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxybut-2-en-1-yl icosanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC\C=C(\CO)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC=C2C

InChI Identifier

InChI=1S/C40H72O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-38(42)43-32-29-36(33-41)28-31-40(5)35(3)27-30-39(4)34(2)24-23-25-37(39)40/h24,29,35,37,41H,6-23,25-28,30-33H2,1-5H3/b36-29+/t35-,37+,39+,40+/m1/s1

InChI Key

NTUVSLFBUCCYBW-DOCLARNESA-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
Symphyopappus reticulatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Wax monoesters

Alternative Parents

Substituents

Wax monoester skeleton
Clerodane diterpenoid
Diterpenoid
Fatty alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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
logP	12.52	ChemAxon
pKa (Strongest Acidic)	15.15	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	186.9 m³·mol⁻¹	ChemAxon
Polarizability	79.85 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162900343

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-3-{2-[(1s,2r,4ar,8ar)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxybut-2-en-1-yl icosanoate (NP0218441)

MOL for NP0218441 ((2e)-3-{2-[(1s,2r,4ar,8ar)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxybut-2-en-1-yl icosanoate)

3D MOL for NP0218441 ((2e)-3-{2-[(1s,2r,4ar,8ar)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxybut-2-en-1-yl icosanoate)

3D SDF for NP0218441 ((2e)-3-{2-[(1s,2r,4ar,8ar)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxybut-2-en-1-yl icosanoate)

3D-SDF for NP0218441 ((2e)-3-{2-[(1s,2r,4ar,8ar)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxybut-2-en-1-yl icosanoate)

PDB for NP0218441 ((2e)-3-{2-[(1s,2r,4ar,8ar)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxybut-2-en-1-yl icosanoate)

3D PDB for NP0218441 ((2e)-3-{2-[(1s,2r,4ar,8ar)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxybut-2-en-1-yl icosanoate)

SMILES for NP0218441 ((2e)-3-{2-[(1s,2r,4ar,8ar)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxybut-2-en-1-yl icosanoate)

INCHI for NP0218441 ((2e)-3-{2-[(1s,2r,4ar,8ar)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxybut-2-en-1-yl icosanoate)

Structure for NP0218441 ((2e)-3-{2-[(1s,2r,4ar,8ar)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxybut-2-en-1-yl icosanoate)

3D Structure for NP0218441 ((2e)-3-{2-[(1s,2r,4ar,8ar)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxybut-2-en-1-yl icosanoate)