NP-MRD: Showing NP-Card for (3e,5e,7e)-10-[3,4-bis(acetyloxy)phenyl]deca-3,5,7-trien-1-yl acetate (NP0199526)

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Record Information

Version

2.0

Created at

2022-09-04 18:11:10 UTC

Updated at

2022-09-04 18:11:10 UTC

NP-MRD ID

NP0199526

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3e,5e,7e)-10-[3,4-bis(acetyloxy)phenyl]deca-3,5,7-trien-1-yl acetate

Description

1,2-Diacetoxy-4-[(3E,5E,7E)-10-acetoxy-3,5,7-decatrienyl]benzene belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. (3e,5e,7e)-10-[3,4-bis(acetyloxy)phenyl]deca-3,5,7-trien-1-yl acetate is found in Haminoea callidegenita. Based on a literature review very few articles have been published on 1,2-Diacetoxy-4-[(3E,5E,7E)-10-acetoxy-3,5,7-decatrienyl]benzene.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042220112D          

 28 28  0  0  0  0            999 V2000
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 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
 25 27  2  0  0  0  0
 23 28  2  0  0  0  0
 15 28  1  0  0  0  0
M  END

     RDKit          3D

 54 54  0  0  0  0  0  0  0  0999 V2000
    7.8491    1.3744    1.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6421    0.6167    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6716    0.9325   -0.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4692   -0.3685   -0.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497   -1.1734   -1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3128   -2.1207   -1.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755   -1.5221   -1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0496   -1.7985   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7185   -1.1934   -0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097   -1.4646    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637   -0.8713    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038   -1.1806    1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -0.6309    1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0173    0.3022    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3976    0.8461    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975    2.0228    0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866    2.5142    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0343    1.8671    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3247    2.3751    0.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2371    2.1348    1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5799    2.7694    1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9107    1.4081    2.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395    0.6948   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7828    0.0369   -1.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4391   -0.9564   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5725   -1.7336   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0666   -1.2200    0.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347    0.1885   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4778    2.2526    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8435    1.7170    1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2687    0.6800    2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4375   -1.7192   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3975   -0.5331   -2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3828   -2.8437   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4224   -2.7821   -2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7028   -0.8577   -2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -2.4683    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826   -0.5223   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925   -2.1346    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -0.2031   -0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652   -1.8672    2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844   -0.0249    2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741   -1.4625    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585    1.1104    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286   -0.2834   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700    2.5427    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2190    3.4499    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8460    2.7345    0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3328    2.2584    1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4506    3.8388    1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2294   -2.8063   -0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8221   -1.4441   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4545   -1.7391   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615   -0.7423   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23 28  2  0
 28 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
 28 54  1  0
M  END


  Mrv1652309042220112D          

 28 28  0  0  0  0            999 V2000
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 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
 25 27  2  0  0  0  0
 23 28  2  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0199526

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC\C=C\C=C\C=C\CCC1=CC=C(OC(C)=O)C(OC(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O6/c1-17(23)26-15-11-9-7-5-4-6-8-10-12-20-13-14-21(27-18(2)24)22(16-20)28-19(3)25/h4-9,13-14,16H,10-12,15H2,1-3H3/b5-4+,8-6+,9-7+

> <INCHI_KEY>
IKBCWIYBJPDKHH-WUJFNTSISA-N

> <FORMULA>
C22H26O6

> <MOLECULAR_WEIGHT>
386.444

> <EXACT_MASS>
386.172938557

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.04554835749711

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E,5E,7E)-10-[3,4-bis(acetyloxy)phenyl]deca-3,5,7-trien-1-yl acetate

> <JCHEM_LOGP>
3.620988962666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.614754194816562

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
109.203

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5E,7E)-10-[3,4-bis(acetyloxy)phenyl]deca-3,5,7-trien-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000  12.320   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667  12.320   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334  14.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.000  13.860   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   15                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₆O₆

Average Mass

386.4440 Da

Monoisotopic Mass

386.17294 Da

IUPAC Name

(3E,5E,7E)-10-[3,4-bis(acetyloxy)phenyl]deca-3,5,7-trien-1-yl acetate

Traditional Name

(3E,5E,7E)-10-[3,4-bis(acetyloxy)phenyl]deca-3,5,7-trien-1-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC\C=C\C=C\C=C\CCC1=CC=C(OC(C)=O)C(OC(C)=O)=C1

InChI Identifier

InChI=1S/C22H26O6/c1-17(23)26-15-11-9-7-5-4-6-8-10-12-20-13-14-21(27-18(2)24)22(16-20)28-19(3)25/h4-9,13-14,16H,10-12,15H2,1-3H3/b5-4+,8-6+,9-7+

InChI Key

IKBCWIYBJPDKHH-WUJFNTSISA-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
Haminoea callidegenita	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
Phenol ester
Tricarboxylic acid or derivatives
Phenoxy compound
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	3.62	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	109.2 m³·mol⁻¹	ChemAxon
Polarizability	44.05 Å³	ChemAxon
Number of Rings	1	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

9467093

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11292107

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3e,5e,7e)-10-[3,4-bis(acetyloxy)phenyl]deca-3,5,7-trien-1-yl acetate (NP0199526)

MOL for NP0199526 ((3e,5e,7e)-10-[3,4-bis(acetyloxy)phenyl]deca-3,5,7-trien-1-yl acetate)

3D MOL for NP0199526 ((3e,5e,7e)-10-[3,4-bis(acetyloxy)phenyl]deca-3,5,7-trien-1-yl acetate)

3D SDF for NP0199526 ((3e,5e,7e)-10-[3,4-bis(acetyloxy)phenyl]deca-3,5,7-trien-1-yl acetate)

3D-SDF for NP0199526 ((3e,5e,7e)-10-[3,4-bis(acetyloxy)phenyl]deca-3,5,7-trien-1-yl acetate)

PDB for NP0199526 ((3e,5e,7e)-10-[3,4-bis(acetyloxy)phenyl]deca-3,5,7-trien-1-yl acetate)

3D PDB for NP0199526 ((3e,5e,7e)-10-[3,4-bis(acetyloxy)phenyl]deca-3,5,7-trien-1-yl acetate)

SMILES for NP0199526 ((3e,5e,7e)-10-[3,4-bis(acetyloxy)phenyl]deca-3,5,7-trien-1-yl acetate)

INCHI for NP0199526 ((3e,5e,7e)-10-[3,4-bis(acetyloxy)phenyl]deca-3,5,7-trien-1-yl acetate)

Structure for NP0199526 ((3e,5e,7e)-10-[3,4-bis(acetyloxy)phenyl]deca-3,5,7-trien-1-yl acetate)

3D Structure for NP0199526 ((3e,5e,7e)-10-[3,4-bis(acetyloxy)phenyl]deca-3,5,7-trien-1-yl acetate)