NP-MRD: Showing NP-Card for Methyl montiporate A (NP0025827)

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Record Information

Version

2.0

Created at

2021-06-19 17:50:45 UTC

Updated at

2021-06-29 23:51:00 UTC

NP-MRD ID

NP0025827

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Methyl montiporate A

Provided By

JEOL Database JEOL Logo

Description

Methyl montiporate A is found in Montipora species. Methyl montiporate A was first documented in 2001 (Alam, N., et al.). Based on a literature review very few articles have been published on methyl 2-(dodeca-2,4-diyn-1-yloxy)acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119503D          

 40 39  0  0  0  0            999 V2000
   -5.2917   -3.2228    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1135   -1.9357    1.5813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1639   -0.9698    0.8713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9920    0.3245    1.6695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9617    1.2815    1.0616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3861    1.8449   -0.2998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4295    2.9213   -0.8187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1203    2.3688   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507    1.9182   -1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    1.3363   -1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876    0.8797   -2.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932    0.3225   -2.5582 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5496   -0.9987   -3.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -1.9992   -2.0774 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7053   -2.3444   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -1.7873   -1.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4554   -3.3650   -0.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931   -3.7655    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7109   -3.0207   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9735   -3.8986    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3351   -3.7388    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7244   -2.1765    2.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0917   -1.4607    1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600   -0.7470   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875   -1.4499    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9586    0.8344    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675    0.0764    2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    0.7670    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148    2.1132    1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614    1.0368   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3851    2.2878   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    3.7081   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785    3.3953   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3866    0.3467   -1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1351    0.9321   -3.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473   -1.7228   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074   -2.9121   -2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9465   -2.9378    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -4.5862    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3906   -4.1252   -0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
  9  8  3  0  0  0  0
 17 15  1  0  0  0  0
  8  7  1  0  0  0  0
 13 12  1  0  0  0  0
  7  6  1  0  0  0  0
 18 17  1  0  0  0  0
  6  5  1  0  0  0  0
 12 11  1  0  0  0  0
  5  4  1  0  0  0  0
 15 14  1  0  0  0  0
  4  3  1  0  0  0  0
 11 10  3  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
 10  9  1  0  0  0  0
 15 16  2  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
M  END

     RDKit          3D

 40 39  0  0  0  0  0  0  0  0999 V2000
   -5.2917   -3.2228    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1135   -1.9357    1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639   -0.9698    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9920    0.3245    1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617    1.2815    1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861    1.8449   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4295    2.9213   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203    2.3688   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507    1.9182   -1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    1.3363   -1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876    0.8797   -2.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932    0.3225   -2.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496   -0.9987   -3.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -1.9992   -2.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053   -2.3444   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -1.7873   -1.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4554   -3.3650   -0.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931   -3.7655    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7109   -3.0207   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9735   -3.8986    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3351   -3.7388    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7244   -2.1765    2.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0917   -1.4607    1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600   -0.7470   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875   -1.4499    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9586    0.8344    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675    0.0764    2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    0.7670    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148    2.1132    1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614    1.0368   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3851    2.2878   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    3.7081   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785    3.3953   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3866    0.3467   -1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1351    0.9321   -3.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473   -1.7228   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074   -2.9121   -2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9465   -2.9378    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -4.5862    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3906   -4.1252   -0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
  9  8  3  0
 17 15  1  0
  8  7  1  0
 13 12  1  0
  7  6  1  0
 18 17  1  0
  6  5  1  0
 12 11  1  0
  5  4  1  0
 15 14  1  0
  4  3  1  0
 11 10  3  0
  3  2  1  0
  2  1  1  0
 10  9  1  0
 15 16  2  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 14 36  1  0
 14 37  1  0
 12 34  1  0
 12 35  1  0
  7 32  1  0
  7 33  1  0
  6 30  1  0
  6 31  1  0
  5 28  1  0
  5 29  1  0
  4 26  1  0
  4 27  1  0
  3 24  1  0
  3 25  1  0
  2 22  1  0
  2 23  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
M  END


  Mrv1652306192119503D          

 40 39  0  0  0  0            999 V2000
   -5.2917   -3.2228    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1135   -1.9357    1.5813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1639   -0.9698    0.8713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9920    0.3245    1.6695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9617    1.2815    1.0616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3861    1.8449   -0.2998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4295    2.9213   -0.8187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1203    2.3688   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507    1.9182   -1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    1.3363   -1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876    0.8797   -2.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932    0.3225   -2.5582 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5496   -0.9987   -3.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -1.9992   -2.0774 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7053   -2.3444   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -1.7873   -1.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4554   -3.3650   -0.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931   -3.7655    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7109   -3.0207   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9735   -3.8986    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3351   -3.7388    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7244   -2.1765    2.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0917   -1.4607    1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600   -0.7470   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875   -1.4499    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9586    0.8344    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675    0.0764    2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    0.7670    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148    2.1132    1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614    1.0368   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3851    2.2878   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    3.7081   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785    3.3953   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3866    0.3467   -1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1351    0.9321   -3.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473   -1.7228   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074   -2.9121   -2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9465   -2.9378    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -4.5862    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3906   -4.1252   -0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
  9  8  3  0  0  0  0
 17 15  1  0  0  0  0
  8  7  1  0  0  0  0
 13 12  1  0  0  0  0
  7  6  1  0  0  0  0
 18 17  1  0  0  0  0
  6  5  1  0  0  0  0
 12 11  1  0  0  0  0
  5  4  1  0  0  0  0
 15 14  1  0  0  0  0
  4  3  1  0  0  0  0
 11 10  3  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
 10  9  1  0  0  0  0
 15 16  2  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025827

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])OC(=O)C([H])([H])OC([H])([H])C#CC#CC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O3/c1-3-4-5-6-7-8-9-10-11-12-13-18-14-15(16)17-2/h3-8,13-14H2,1-2H3

> <INCHI_KEY>
BAQMZDYVSZLNCU-UHFFFAOYSA-N

> <FORMULA>
C15H22O3

> <MOLECULAR_WEIGHT>
250.338

> <EXACT_MASS>
250.156894568

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
29.579858571891414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-(dodeca-2,4-diyn-1-yloxy)acetate

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
3.954195923333332

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.278211403595986

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
73.1166

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (dodeca-2,4-diyn-1-yloxy)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 40 39  0  0  0  0  0  0  0  0999 V2000
   -5.2917   -3.2228    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1135   -1.9357    1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639   -0.9698    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9920    0.3245    1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617    1.2815    1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861    1.8449   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4295    2.9213   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203    2.3688   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507    1.9182   -1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    1.3363   -1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876    0.8797   -2.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932    0.3225   -2.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496   -0.9987   -3.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -1.9992   -2.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053   -2.3444   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -1.7873   -1.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4554   -3.3650   -0.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931   -3.7655    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7109   -3.0207   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9735   -3.8986    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3351   -3.7388    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7244   -2.1765    2.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0917   -1.4607    1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600   -0.7470   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875   -1.4499    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9586    0.8344    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675    0.0764    2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    0.7670    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148    2.1132    1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614    1.0368   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3851    2.2878   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    3.7081   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785    3.3953   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3866    0.3467   -1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1351    0.9321   -3.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473   -1.7228   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074   -2.9121   -2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9465   -2.9378    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -4.5862    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3906   -4.1252   -0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
  9  8  3  0
 17 15  1  0
  8  7  1  0
 13 12  1  0
  7  6  1  0
 18 17  1  0
  6  5  1  0
 12 11  1  0
  5  4  1  0
 15 14  1  0
  4  3  1  0
 11 10  3  0
  3  2  1  0
  2  1  1  0
 10  9  1  0
 15 16  2  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 14 36  1  0
 14 37  1  0
 12 34  1  0
 12 35  1  0
  7 32  1  0
  7 33  1  0
  6 30  1  0
  6 31  1  0
  5 28  1  0
  5 29  1  0
  4 26  1  0
  4 27  1  0
  3 24  1  0
  3 25  1  0
  2 22  1  0
  2 23  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.292  -3.223   0.792  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.114  -1.936   1.581  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.164  -0.970   0.871  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.992   0.325   1.670  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.962   1.282   1.062  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.386   1.845  -0.300  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.430   2.921  -0.819  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.120   2.369  -1.192  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.051   1.918  -1.499  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.319   1.336  -1.891  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.388   0.880  -2.193  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.693   0.323  -2.558  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.550  -0.999  -3.081  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.426  -1.999  -2.077  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.705  -2.344  -1.314  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.787  -1.787  -1.448  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.455  -3.365  -0.442  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.593  -3.765   0.323  0.00  0.00           C+0
HETATM   19  H   UNK     0      -5.711  -3.021  -0.199  0.00  0.00           H+0
HETATM   20  H   UNK     0      -5.973  -3.899   1.318  0.00  0.00           H+0
HETATM   21  H   UNK     0      -4.335  -3.739   0.662  0.00  0.00           H+0
HETATM   22  H   UNK     0      -4.724  -2.176   2.577  0.00  0.00           H+0
HETATM   23  H   UNK     0      -6.092  -1.461   1.721  0.00  0.00           H+0
HETATM   24  H   UNK     0      -4.560  -0.747  -0.126  0.00  0.00           H+0
HETATM   25  H   UNK     0      -3.188  -1.450   0.734  0.00  0.00           H+0
HETATM   26  H   UNK     0      -4.959   0.834   1.762  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.668   0.076   2.688  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.997   0.767   0.975  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.815   2.113   1.762  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.461   1.037  -1.037  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.385   2.288  -0.205  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.305   3.708  -0.066  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.878   3.395  -1.700  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.387   0.347  -1.712  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.135   0.932  -3.353  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.647  -1.723  -1.358  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.107  -2.912  -2.592  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.947  -2.938   0.946  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.289  -4.586   0.979  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.391  -4.125  -0.334  0.00  0.00           H+0
CONECT    1    2   19   20   21                                             
CONECT    2    3    1   22   23                                             
CONECT    3    4    2   24   25                                             
CONECT    4    5    3   26   27                                             
CONECT    5    6    4   28   29                                             
CONECT    6    7    5   30   31                                             
CONECT    7    8    6   32   33                                             
CONECT    8    9    7                                                       
CONECT    9    8   10                                                       
CONECT   10   11    9                                                       
CONECT   11   12   10                                                       
CONECT   12   13   11   34   35                                             
CONECT   13   14   12                                                       
CONECT   14   13   15   36   37                                             
CONECT   15   17   14   16                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   38   39   40                                             
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    2                                                            
CONECT   23    2                                                            
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    4                                                            
CONECT   27    4                                                            
CONECT   28    5                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33    7                                                            
CONECT   34   12                                                            
CONECT   35   12                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
CONECT   38   18                                                            
CONECT   39   18                                                            
CONECT   40   18                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

RDKit          3D

40 39  0  0  0  0  0  0  0  0999 V2000
   -5.2917   -3.2228    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1135   -1.9357    1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639   -0.9698    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9920    0.3245    1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617    1.2815    1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861    1.8449   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4295    2.9213   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203    2.3688   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507    1.9182   -1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    1.3363   -1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876    0.8797   -2.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932    0.3225   -2.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496   -0.9987   -3.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -1.9992   -2.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053   -2.3444   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -1.7873   -1.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4554   -3.3650   -0.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931   -3.7655    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7109   -3.0207   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9735   -3.8986    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3351   -3.7388    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7244   -2.1765    2.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0917   -1.4607    1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600   -0.7470   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875   -1.4499    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9586    0.8344    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675    0.0764    2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    0.7670    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148    2.1132    1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614    1.0368   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3851    2.2878   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    3.7081   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785    3.3953   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3866    0.3467   -1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1351    0.9321   -3.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473   -1.7228   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074   -2.9121   -2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9465   -2.9378    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -4.5862    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3906   -4.1252   -0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
  9  8  3  0
 17 15  1  0
  8  7  1  0
 13 12  1  0
  7  6  1  0
 18 17  1  0
  6  5  1  0
 12 11  1  0
  5  4  1  0
 15 14  1  0
  4  3  1  0
 11 10  3  0
  3  2  1  0
  2  1  1  0
 10  9  1  0
 15 16  2  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 14 36  1  0
 14 37  1  0
 12 34  1  0
 12 35  1  0
  7 32  1  0
  7 33  1  0
  6 30  1  0
  6 31  1  0
  5 28  1  0
  5 29  1  0
  4 26  1  0
  4 27  1  0
  3 24  1  0
  3 25  1  0
  2 22  1  0
  2 23  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
M  END

View in JSmol

Synonyms

Value	Source
Methyl 2-(dodeca-2,4-diyn-1-yloxy)acetic acid	Generator
METHYLMONTIPORic acid a	Generator

Chemical Formula

C₁₅H₂₂O₃

Average Mass

250.3380 Da

Monoisotopic Mass

250.15689 Da

IUPAC Name

methyl 2-(dodeca-2,4-diyn-1-yloxy)acetate

Traditional Name

methyl (dodeca-2,4-diyn-1-yloxy)acetate

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])OC(=O)C([H])([H])OC([H])([H])C#CC#CC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C15H22O3/c1-3-4-5-6-7-8-9-10-11-12-13-18-14-15(16)17-2/h3-8,13-14H2,1-2H3

InChI Key

BAQMZDYVSZLNCU-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Montipora sp.	JEOL database	Alam, N., et al, J. Nat. Prod. 64, 1059 (2001)

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Methyl esters

Alternative Parents

Substituents

Methyl ester
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	4.75	ALOGPS
logP	3.95	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	73.12 m³·mol⁻¹	ChemAxon
Polarizability	29.58 Å³	ChemAxon
Number of Rings	0	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

C00046141

Chemspider ID

9239992

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11064840

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Alam, N., et al. (2001). Alam, N., et al, J. Nat. Prod. 64, 1059 (2001). J. Nat. Prod..

Showing NP-Card for Methyl montiporate A (NP0025827)

MOL for NP0025827 (Methyl montiporate A)

3D MOL for NP0025827 (Methyl montiporate A)

3D SDF for NP0025827 (Methyl montiporate A)

3D-SDF for NP0025827 (Methyl montiporate A)

PDB for NP0025827 (Methyl montiporate A)

3D PDB for NP0025827 (Methyl montiporate A)

SMILES for NP0025827 (Methyl montiporate A)

INCHI for NP0025827 (Methyl montiporate A)

Structure for NP0025827 (Methyl montiporate A)

3D Structure for NP0025827 (Methyl montiporate A)