NP-MRD: Showing NP-Card for 11-(3,5-dihydroxyphenyl)undecan-4-yl 2-[8-(acetyloxy)undecyl]-4,6-dihydroxybenzoate (NP0217299)

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Record Information

Version

2.0

Created at

2022-09-05 17:36:29 UTC

Updated at

2022-09-05 17:36:29 UTC

NP-MRD ID

NP0217299

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-(3,5-dihydroxyphenyl)undecan-4-yl 2-[8-(acetyloxy)undecyl]-4,6-dihydroxybenzoate

Description

11-(3,5-Dihydroxyphenyl)undecan-4-yl 2-[8-(acetyloxy)undecyl]-4,6-dihydroxybenzoate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. 11-(3,5-dihydroxyphenyl)undecan-4-yl 2-[8-(acetyloxy)undecyl]-4,6-dihydroxybenzoate is found in Laguncularia racemosa. 11-(3,5-Dihydroxyphenyl)undecan-4-yl 2-[8-(acetyloxy)undecyl]-4,6-dihydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004241510452D          

 45 46  0  0  0  0            999 V2000
   12.5732   -5.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9787   -6.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1860   -6.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5916   -6.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7989   -6.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2045   -7.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -6.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8173   -7.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0247   -7.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6376   -7.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0431   -8.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413   -8.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6468   -9.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450  -10.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -9.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560   -8.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634   -8.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505   -7.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523   -7.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6468   -6.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597   -6.9222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615   -6.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560   -5.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579   -4.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523   -4.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689   -5.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707   -5.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   -4.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -4.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873   -3.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892   -3.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016   -2.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -1.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -0.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -0.7443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979   -0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892   -0.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7897   -7.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5824   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1768   -7.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7805   -8.6383    0.0000 C   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
  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 12 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  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 34 41  1  0  0  0  0
  4 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END


  Mrv1533004241510452D          

 45 46  0  0  0  0            999 V2000
   12.5732   -5.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9787   -6.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1860   -6.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5916   -6.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7989   -6.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2045   -7.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -6.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8173   -7.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0247   -7.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6376   -7.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0431   -8.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413   -8.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6468   -9.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450  -10.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -9.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560   -8.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634   -8.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505   -7.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523   -7.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6468   -6.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597   -6.9222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615   -6.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560   -5.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579   -4.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523   -4.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689   -5.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707   -5.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   -4.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -4.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873   -3.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892   -3.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016   -2.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -1.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -0.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -0.7443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979   -0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892   -0.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7897   -7.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5824   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1768   -7.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7805   -8.6383    0.0000 C   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
  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 12 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  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 34 41  1  0  0  0  0
  4 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0217299

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(CCCCCCCC1=CC(O)=CC(O)=C1C(=O)OC(CCC)CCCCCCCC1=CC(O)=CC(O)=C1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H56O8/c1-4-16-33(44-27(3)38)20-14-11-7-9-13-19-29-24-32(41)26-35(42)36(29)37(43)45-34(17-5-2)21-15-10-6-8-12-18-28-22-30(39)25-31(40)23-28/h22-26,33-34,39-42H,4-21H2,1-3H3

> <INCHI_KEY>
LCCCZIASPPCLCU-UHFFFAOYSA-N

> <FORMULA>
C37H56O8

> <MOLECULAR_WEIGHT>
628.847

> <EXACT_MASS>
628.397518763

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
73.75129208543936

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-(3,5-dihydroxyphenyl)undecan-4-yl 2-[8-(acetyloxy)undecyl]-4,6-dihydroxybenzoate

> <ALOGPS_LOGP>
7.47

> <JCHEM_LOGP>
11.490188813000003

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.41000549887853

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.595019322015977

> <JCHEM_PKA_STRONGEST_BASIC>
-4.004071678104485

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
178.3965

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-(3,5-dihydroxyphenyl)undecan-4-yl 2-[8-(acetyloxy)undecyl]-4,6-dihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      23.470 -10.999   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.360 -12.067   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.881 -11.640   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.771 -12.708   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.291 -12.281   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.182 -13.349   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.702 -12.922   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.592 -13.989   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.113 -13.562   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.524 -14.203   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.414 -15.271   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.784 -16.766   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.674 -17.833   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.044 -19.328   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.194 -17.406   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.825 -15.911   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.345 -15.484   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.934 -14.844   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.564 -13.349   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.674 -12.281   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.085 -12.922   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.715 -11.427   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.825 -10.359   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.455  -8.864   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.564  -7.796   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.235 -10.999   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.865  -9.505   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.386  -9.077   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.016  -7.583   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.536  -7.155   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.166  -5.660   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.313  -5.233   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.683  -3.738   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.163  -3.311   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.533  -1.816   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.012  -1.389   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.423  -0.749   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.943  -1.176   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.166  -0.108   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.573  -2.671   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      20.141 -14.203   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      21.620 -14.630   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      22.730 -13.562   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      21.990 -16.125   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   42                                                  
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   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   12   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   23   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   34                                                       
CONECT   42    4   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

View in JSmol

Synonyms

Value	Source
11-(3,5-Dihydroxyphenyl)undecan-4-yl 2-[8-(acetyloxy)undecyl]-4,6-dihydroxybenzoic acid	Generator

Chemical Formula

C₃₇H₅₆O₈

Average Mass

628.8470 Da

Monoisotopic Mass

628.39752 Da

IUPAC Name

11-(3,5-dihydroxyphenyl)undecan-4-yl 2-[8-(acetyloxy)undecyl]-4,6-dihydroxybenzoate

Traditional Name

11-(3,5-dihydroxyphenyl)undecan-4-yl 2-[8-(acetyloxy)undecyl]-4,6-dihydroxybenzoate

CAS Registry Number

Not Available

SMILES

CCCC(CCCCCCCC1=CC(O)=CC(O)=C1C(=O)OC(CCC)CCCCCCCC1=CC(O)=CC(O)=C1)OC(C)=O

InChI Identifier

InChI=1S/C37H56O8/c1-4-16-33(44-27(3)38)20-14-11-7-9-13-19-29-24-32(41)26-35(42)36(29)37(43)45-34(17-5-2)21-15-10-6-8-12-18-28-22-30(39)25-31(40)23-28/h22-26,33-34,39-42H,4-21H2,1-3H3

InChI Key

LCCCZIASPPCLCU-UHFFFAOYSA-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
Laguncularia racemosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Benzoate ester
Salicylic acid or derivatives
Benzoic acid or derivatives
Benzoyl
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Vinylogous acid
Carboxylic acid ester
Carboxylic acid derivative
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	7.47	ALOGPS
logP	11.49	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	8.6	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	178.4 m³·mol⁻¹	ChemAxon
Polarizability	73.75 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

486005

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-(3,5-dihydroxyphenyl)undecan-4-yl 2-[8-(acetyloxy)undecyl]-4,6-dihydroxybenzoate (NP0217299)

MOL for NP0217299 (11-(3,5-dihydroxyphenyl)undecan-4-yl 2-[8-(acetyloxy)undecyl]-4,6-dihydroxybenzoate)

3D MOL for NP0217299 (11-(3,5-dihydroxyphenyl)undecan-4-yl 2-[8-(acetyloxy)undecyl]-4,6-dihydroxybenzoate)

3D SDF for NP0217299 (11-(3,5-dihydroxyphenyl)undecan-4-yl 2-[8-(acetyloxy)undecyl]-4,6-dihydroxybenzoate)

3D-SDF for NP0217299 (11-(3,5-dihydroxyphenyl)undecan-4-yl 2-[8-(acetyloxy)undecyl]-4,6-dihydroxybenzoate)

PDB for NP0217299 (11-(3,5-dihydroxyphenyl)undecan-4-yl 2-[8-(acetyloxy)undecyl]-4,6-dihydroxybenzoate)

3D PDB for NP0217299 (11-(3,5-dihydroxyphenyl)undecan-4-yl 2-[8-(acetyloxy)undecyl]-4,6-dihydroxybenzoate)

SMILES for NP0217299 (11-(3,5-dihydroxyphenyl)undecan-4-yl 2-[8-(acetyloxy)undecyl]-4,6-dihydroxybenzoate)

INCHI for NP0217299 (11-(3,5-dihydroxyphenyl)undecan-4-yl 2-[8-(acetyloxy)undecyl]-4,6-dihydroxybenzoate)

Structure for NP0217299 (11-(3,5-dihydroxyphenyl)undecan-4-yl 2-[8-(acetyloxy)undecyl]-4,6-dihydroxybenzoate)

3D Structure for NP0217299 (11-(3,5-dihydroxyphenyl)undecan-4-yl 2-[8-(acetyloxy)undecyl]-4,6-dihydroxybenzoate)