NP-MRD: Showing NP-Card for methyl (2r,3r,7r,9r)-7-(hexadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate (NP0173251)

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Record Information

Version

2.0

Created at

2022-09-03 10:21:25 UTC

Updated at

2022-09-03 10:21:25 UTC

NP-MRD ID

NP0173251

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Methyl (2R,3R,7R,9R)-7-(hexadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]Pentadeca-1(13),6(15),11-triene-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 (2r,3r,7r,9r)-7-(hexadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate is found in Antillogorgia acerosa. Based on a literature review very few articles have been published on methyl (2R,3R,7R,9R)-7-(hexadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]Pentadeca-1(13),6(15),11-triene-12-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032212212D          

 44 46  0  0  1  0            999 V2000
   -0.0601   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -4.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350   -5.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -4.1974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7309   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -4.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434   -4.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277   -5.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5457   -6.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656   -6.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3438   -6.2782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617   -7.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779   -1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   -0.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -1.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  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  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 19 24  1  6  0  0  0
 21 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 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  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 25 44  1  0  0  0  0
  4 44  1  0  0  0  0
M  END

     RDKit          3D

 98100  0  0  0  0  0  0  0  0999 V2000
   -6.8611   -2.8001    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8182   -2.6280   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276   -3.7361   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6946   -1.4188   -1.4568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8435   -0.4558   -1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8063    0.5577   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1643    0.4664    0.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2580    1.4819    1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0621    2.3925    0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4194    1.8202   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2593    2.3763   -1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7513    3.5364   -1.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5751    1.7569   -2.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5372   -0.6668    1.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125   -0.4655    0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849    0.5354    1.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319    1.0505    1.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415    0.8835    2.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687   -1.0081   -0.3994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1714   -0.4342   -0.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511   -1.1975   -1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -2.4055   -1.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810   -0.4757   -1.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7523   -1.9147   -0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8711   -2.1132    1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9789   -1.4484    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4565   -0.2371    1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5633    0.4451    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7265   -0.5079    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9796   -0.6014   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 50  1  6
  5 51  1  0
  5 52  1  0
  9 53  1  0
 15 57  1  1
 19 63  1  1
 20 64  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
 17 58  1  0
 17 59  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
  3 47  1  0
  3 48  1  0
  3 49  1  0
  1 45  1  0
  1 46  1  0
M  END


  Mrv1652309032212212D          

 44 46  0  0  1  0            999 V2000
   -0.0601   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -4.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350   -5.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -4.1974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7309   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -4.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434   -4.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277   -5.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5457   -6.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656   -6.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3438   -6.2782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617   -7.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779   -1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   -0.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -1.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  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  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 19 24  1  6  0  0  0
 21 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 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  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 25 44  1  0  0  0  0
  4 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0173251

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H](CC2=C(C=C(O2)[C@@H]([C@@H]2OC(=O)C1=C2)C(C)=C)C(=O)OC)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C37H54O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-34(38)43-31-22-27(25(2)3)21-30-28(36(39)41-6)23-32(42-30)35(26(4)5)33-24-29(31)37(40)44-33/h23-24,27,31,33,35H,2,4,7-22H2,1,3,5-6H3/t27-,31+,33+,35-/m0/s1

> <INCHI_KEY>
DRNIRYCLOQCNIP-LWPVYDEWSA-N

> <FORMULA>
C37H54O7

> <MOLECULAR_WEIGHT>
610.832

> <EXACT_MASS>
610.386954079

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
72.45078014039208

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R,3R,7R,9R)-7-(hexadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1^{3,6}]pentadeca-1(13),6(15),11-triene-12-carboxylate

> <ALOGPS_LOGP>
7.72

> <JCHEM_LOGP>
9.767485484333335

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.62531873214953

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0440898554374276

> <JCHEM_POLAR_SURFACE_AREA>
92.03999999999999

> <JCHEM_REFRACTIVITY>
173.5675

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R,3R,7R,9R)-7-(hexadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1^{3,6}]pentadeca-1(13),6(15),11-triene-12-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.112  -8.195   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.538  -8.778   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.745 -10.304   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.755  -7.835   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.231  -9.300   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.771  -9.300   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.247  -7.835   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.174  -8.642   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.212  -9.844   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.619 -11.329   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.536 -12.424   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -8.108 -11.719   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -8.515 -13.205   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.319  -3.155   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.480  -1.864   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.859  -3.155   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   44                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9    6   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15    8   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   19                                                       
CONECT   25   21   26   44                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   25    4                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₇H₅₄O₇

Average Mass

610.8320 Da

Monoisotopic Mass

610.38695 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H](CC2=C(C=C(O2)[C@@H]([C@@H]2OC(=O)C1=C2)C(C)=C)C(=O)OC)C(C)=C

InChI Identifier

InChI=1S/C37H54O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-34(38)43-31-22-27(25(2)3)21-30-28(36(39)41-6)23-32(42-30)35(26(4)5)33-24-29(31)37(40)44-33/h23-24,27,31,33,35H,2,4,7-22H2,1,3,5-6H3/t27-,31+,33+,35-/m0/s1

InChI Key

DRNIRYCLOQCNIP-LWPVYDEWSA-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	7.72	ALOGPS
logS	-5.2	ALOGPS

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

163190833

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for methyl (2r,3r,7r,9r)-7-(hexadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate (NP0173251)

MOL for NP0173251 (methyl (2r,3r,7r,9r)-7-(hexadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate)

3D MOL for NP0173251 (methyl (2r,3r,7r,9r)-7-(hexadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate)

3D SDF for NP0173251 (methyl (2r,3r,7r,9r)-7-(hexadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate)

3D-SDF for NP0173251 (methyl (2r,3r,7r,9r)-7-(hexadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate)

PDB for NP0173251 (methyl (2r,3r,7r,9r)-7-(hexadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate)

3D PDB for NP0173251 (methyl (2r,3r,7r,9r)-7-(hexadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate)

SMILES for NP0173251 (methyl (2r,3r,7r,9r)-7-(hexadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate)

INCHI for NP0173251 (methyl (2r,3r,7r,9r)-7-(hexadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate)

Structure for NP0173251 (methyl (2r,3r,7r,9r)-7-(hexadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate)

3D Structure for NP0173251 (methyl (2r,3r,7r,9r)-7-(hexadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate)