NP-MRD: Showing NP-Card for methyl 9-[3-(hexadecanoyloxy)prop-1-en-2-yl]-5-oxo-2-(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),7,11-tetraene-12-carboxylate (NP0156502)

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Record Information

Version

2.0

Created at

2022-09-02 13:43:03 UTC

Updated at

2022-09-02 13:43:03 UTC

NP-MRD ID

NP0156502

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 9-[3-(hexadecanoyloxy)prop-1-en-2-yl]-5-oxo-2-(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),7,11-tetraene-12-carboxylate

Description

Methyl 9-[3-(hexadecanoyloxy)prop-1-en-2-yl]-5-oxo-2-(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]Pentadeca-1(13),6(15),7,11-tetraene-12-carboxylate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. methyl 9-[3-(hexadecanoyloxy)prop-1-en-2-yl]-5-oxo-2-(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),7,11-tetraene-12-carboxylate is found in Antillogorgia acerosa. Methyl 9-[3-(hexadecanoyloxy)prop-1-en-2-yl]-5-oxo-2-(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]Pentadeca-1(13),6(15),7,11-tetraene-12-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231523422D          

 44 46  0  0  0  0            999 V2000
   -8.5167   -9.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8022  -10.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0878   -9.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3733  -10.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6588   -9.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9443  -10.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299   -9.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154  -10.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8009   -9.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865  -10.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3720   -9.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575  -10.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569   -9.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714  -10.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859   -9.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004  -10.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004  -10.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148   -9.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293  -10.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438   -9.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438   -8.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582  -10.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050   -9.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224   -9.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809   -9.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2009  -10.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3457   -9.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -8.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8564   -7.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6190   -7.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2025   -7.4617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -6.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3122  -11.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4805  -11.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691  -10.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0758  -11.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7281  -10.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1871  -12.2433    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  1  0  0  0  0
 13 14  1  0  0  0  0
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 22 23  1  0  0  0  0
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 26 27  2  0  0  0  0
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 34 39  1  0  0  0  0
 40 38  1  4  0  0  0
 40 41  2  0  0  0  0
 22 41  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END

     RDKit          3D

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   -3.5309   -2.5793   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   -2.2648   -1.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116   -1.1009   -1.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511   -0.9921   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925   -1.9720    0.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602    0.2342   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    0.0775    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8529    0.0012    1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7410    1.7330    1.6555 C   0  0  2  0  0  0  0  0  0  0  0  0
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 41 92  1  0
 41 93  1  0
 41 94  1  0
M  END


  Mrv1533004231523422D          

 44 46  0  0  0  0            999 V2000
   -8.5167   -9.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8022  -10.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0878   -9.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3733  -10.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6588   -9.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9443  -10.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299   -9.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154  -10.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8009   -9.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865  -10.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3720   -9.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575  -10.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569   -9.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714  -10.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859   -9.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004  -10.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004  -10.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148   -9.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293  -10.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438   -9.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438   -8.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582  -10.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050   -9.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224   -9.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809   -9.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2009  -10.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3457   -9.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -8.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8564   -7.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6190   -7.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2025   -7.4617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -6.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3122  -11.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6599  -11.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5132  -12.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958  -12.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438  -13.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2441  -11.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8963  -11.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805  -11.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691  -10.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0758  -11.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7281  -10.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1871  -12.2433    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  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  2  0  0  0  0
 16 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  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 40 38  1  4  0  0  0
 40 41  2  0  0  0  0
 22 41  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156502

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(=C)C1CC2=C(C=C(O2)C(C2OC(=O)C(=C2)C=C1)C(C)=C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C37H52O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(38)42-25-27(4)28-20-21-29-23-32(44-36(29)39)35(26(2)3)33-24-30(37(40)41-5)31(22-28)43-33/h20-21,23-24,28,32,35H,2,4,6-19,22,25H2,1,3,5H3

> <INCHI_KEY>
BGGBFMRIJOTUOF-UHFFFAOYSA-N

> <FORMULA>
C37H52O7

> <MOLECULAR_WEIGHT>
608.816

> <EXACT_MASS>
608.371304014

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
72.10158178224819

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 9-[3-(hexadecanoyloxy)prop-1-en-2-yl]-5-oxo-2-(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),7,11-tetraene-12-carboxylate

> <ALOGPS_LOGP>
7.68

> <JCHEM_LOGP>
9.355603738

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.066700875561391

> <JCHEM_PKA_STRONGEST_BASIC>
-3.046373928935664

> <JCHEM_POLAR_SURFACE_AREA>
92.03999999999999

> <JCHEM_REFRACTIVITY>
174.9433

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 9-[3-(hexadecanoyloxy)prop-1-en-2-yl]-5-oxo-2-(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),7,11-tetraene-12-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0     -15.898 -18.081   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.564 -18.851   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.230 -18.081   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.897 -18.851   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.563 -18.081   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.229 -18.851   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.896 -18.081   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.562 -18.851   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.228 -18.081   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.895 -18.851   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.561 -18.081   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.227 -18.851   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.106 -18.081   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.440 -18.851   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.774 -18.081   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.107 -18.851   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.107 -20.391   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.441 -18.081   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.775 -18.851   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.108 -18.081   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.108 -16.541   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.442 -18.851   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.716 -17.335   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.242 -17.127   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.911 -18.514   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      13.442 -19.219   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.712 -17.455   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.596 -16.394   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.799 -14.867   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.222 -14.280   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      11.578 -13.928   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.781 -12.402   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.649 -20.745   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.432 -21.688   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.158 -23.204   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.632 -23.411   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.975 -24.804   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.789 -22.048   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.006 -21.105   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.364 -21.465   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.156 -19.939   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.075 -21.328   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.292 -20.385   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.283 -22.854   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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   41                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   24   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   26   34   42                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38   41                                                       
CONECT   41   40   22                                                       
CONECT   42   33   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Value	Source
Methyl 9-[3-(hexadecanoyloxy)prop-1-en-2-yl]-5-oxo-2-(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1,]pentadeca-1(13),6(15),7,11-tetraene-12-carboxylic acid	Generator
Methyl 9-[3-(hexadecanoyloxy)prop-1-en-2-yl]-5-oxo-2-(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),7,11-tetraene-12-carboxylic acid	Generator

Chemical Formula

C₃₇H₅₂O₇

Average Mass

608.8160 Da

Monoisotopic Mass

608.37130 Da

IUPAC Name

methyl 9-[3-(hexadecanoyloxy)prop-1-en-2-yl]-5-oxo-2-(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),7,11-tetraene-12-carboxylate

Traditional Name

methyl 9-[3-(hexadecanoyloxy)prop-1-en-2-yl]-5-oxo-2-(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),7,11-tetraene-12-carboxylate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(=C)C1CC2=C(C=C(O2)C(C2OC(=O)C(=C2)C=C1)C(C)=C)C(=O)OC

InChI Identifier

InChI=1S/C37H52O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(38)42-25-27(4)28-20-21-29-23-32(44-36(29)39)35(26(2)3)33-24-30(37(40)41-5)31(22-28)43-33/h20-21,23-24,28,32,35H,2,4,6-19,22,25H2,1,3,5H3

InChI Key

BGGBFMRIJOTUOF-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
Antillogorgia acerosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Furoic acid ester
Tricarboxylic acid or derivatives
Furoic acid or derivatives
Furan-3-carboxylic acid ester
Furan-3-carboxylic acid or derivatives
Fatty acid ester
2-furanone
Fatty acyl
Dihydrofuran
Furan
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Lactone
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	7.68	ALOGPS
logP	9.36	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	13.07	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	92.04 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	174.94 m³·mol⁻¹	ChemAxon
Polarizability	72.1 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

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METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 9-[3-(hexadecanoyloxy)prop-1-en-2-yl]-5-oxo-2-(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),7,11-tetraene-12-carboxylate (NP0156502)

MOL for NP0156502 (methyl 9-[3-(hexadecanoyloxy)prop-1-en-2-yl]-5-oxo-2-(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),7,11-tetraene-12-carboxylate)

3D MOL for NP0156502 (methyl 9-[3-(hexadecanoyloxy)prop-1-en-2-yl]-5-oxo-2-(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),7,11-tetraene-12-carboxylate)

3D SDF for NP0156502 (methyl 9-[3-(hexadecanoyloxy)prop-1-en-2-yl]-5-oxo-2-(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),7,11-tetraene-12-carboxylate)

3D-SDF for NP0156502 (methyl 9-[3-(hexadecanoyloxy)prop-1-en-2-yl]-5-oxo-2-(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),7,11-tetraene-12-carboxylate)

PDB for NP0156502 (methyl 9-[3-(hexadecanoyloxy)prop-1-en-2-yl]-5-oxo-2-(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),7,11-tetraene-12-carboxylate)

3D PDB for NP0156502 (methyl 9-[3-(hexadecanoyloxy)prop-1-en-2-yl]-5-oxo-2-(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),7,11-tetraene-12-carboxylate)

SMILES for NP0156502 (methyl 9-[3-(hexadecanoyloxy)prop-1-en-2-yl]-5-oxo-2-(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),7,11-tetraene-12-carboxylate)

INCHI for NP0156502 (methyl 9-[3-(hexadecanoyloxy)prop-1-en-2-yl]-5-oxo-2-(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),7,11-tetraene-12-carboxylate)

Structure for NP0156502 (methyl 9-[3-(hexadecanoyloxy)prop-1-en-2-yl]-5-oxo-2-(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),7,11-tetraene-12-carboxylate)

3D Structure for NP0156502 (methyl 9-[3-(hexadecanoyloxy)prop-1-en-2-yl]-5-oxo-2-(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),7,11-tetraene-12-carboxylate)