NP-MRD: Showing NP-Card for (2s,4r,5r,10s,12r,14s,15s)-5-(acetyloxy)-7,12-dimethyl-17-oxo-4-(3-oxoprop-1-en-2-yl)-11,16,18,19-tetraoxapentacyclo[12.2.2.1⁶,⁹.0¹,¹⁵.0¹⁰,¹²]nonadeca-6,8-dien-2-yl acetate (NP0318664)

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Record Information

Version

2.0

Created at

2022-09-11 19:17:18 UTC

Updated at

2022-09-11 19:17:18 UTC

NP-MRD ID

NP0318664

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,4r,5r,10s,12r,14s,15s)-5-(acetyloxy)-7,12-dimethyl-17-oxo-4-(3-oxoprop-1-en-2-yl)-11,16,18,19-tetraoxapentacyclo[12.2.2.1⁶,⁹.0¹,¹⁵.0¹⁰,¹²]nonadeca-6,8-dien-2-yl acetate

Description

Bipinnatin B belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. (2s,4r,5r,10s,12r,14s,15s)-5-(acetyloxy)-7,12-dimethyl-17-oxo-4-(3-oxoprop-1-en-2-yl)-11,16,18,19-tetraoxapentacyclo[12.2.2.1⁶,⁹.0¹,¹⁵.0¹⁰,¹²]nonadeca-6,8-dien-2-yl acetate is found in Antillogorgia bipinnata. Based on a literature review very few articles have been published on Bipinnatin B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112221172D          

 34 38  0  0  1  0            999 V2000
    1.4054   -3.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   -3.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727   -3.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   -3.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485   -2.3783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8846   -1.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   -1.9633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8415   -2.7527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381   -2.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016   -3.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258   -2.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173   -1.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722   -0.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224   -0.5620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3916    0.2604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9938    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    0.4257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4223    1.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898    1.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270    0.5779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1674   -0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894   -0.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766   -0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523   -1.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277   -0.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520   -2.1911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8158   -2.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193   -2.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589   -1.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832   -3.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126   -1.7026    0.0000 O   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
  3  4  2  0  0  0  0
  5  2  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 20 19  1  6  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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  5 27  1  0  0  0  0
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 15 32  1  1  0  0  0
 32 33  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END

     RDKit          3D

 60 64  0  0  0  0  0  0  0  0999 V2000
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   -0.1728    2.8664    1.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732    4.1613    1.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720    4.7136    2.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5956    4.9753    0.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888    1.9408   -0.3309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3257    1.8011   -1.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720    1.6735   -1.0858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7198    0.1795   -1.1911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0043   -0.5158   -1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887   -1.9215   -0.5540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3763   -1.9846    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -3.0856   -1.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067   -2.4632   -1.4793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1875   -2.5478   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850   -3.3770    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793   -2.8764    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -3.4858    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8046   -1.7468   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973   -1.6416   -1.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488   -0.8483   -0.5453 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8435    0.9098   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8996    0.6936    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    2.0794    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276    3.2932   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705    4.1192    3.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657    5.7741    2.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    4.7116    3.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3463    2.3150   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101   -0.2632   -2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141   -0.0724   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5603   -0.7040   -1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323   -2.8084    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852   -1.0650    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424   -2.0822    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227   -2.1546   -2.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667   -4.2460    0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 11  2  0
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  1 35  1  0
  1 36  1  0
  3 37  1  0
M  END


  Mrv1652309112221172D          

 34 38  0  0  1  0            999 V2000
    1.4054   -3.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   -3.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727   -3.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   -3.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485   -2.3783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8846   -1.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   -1.9633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8415   -2.7527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381   -2.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016   -3.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0722   -0.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9938    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    0.4257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4223    1.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898    1.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270    0.5779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1674   -0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894   -0.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766   -0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523   -1.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277   -0.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520   -2.1911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8158   -2.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193   -2.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589   -1.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832   -3.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126   -1.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 29 30  1  0  0  0  0
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 15 32  1  1  0  0  0
 32 33  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0318664

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C[C@@H]([C@@H](OC(C)=O)C2=C(C)C=C(O2)[C@H]2O[C@]2(C)C[C@@H]2OC(=O)C11O[C@@H]21)C(=C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O10/c1-10-6-15-20-23(5,33-20)8-16-21-24(34-21,22(28)32-16)17(29-12(3)26)7-14(11(2)9-25)19(18(10)31-15)30-13(4)27/h6,9,14,16-17,19-21H,2,7-8H2,1,3-5H3/t14-,16+,17+,19-,20-,21+,23-,24?/m1/s1

> <INCHI_KEY>
MEFFELURXRIWBN-RGKZEEAKSA-N

> <FORMULA>
C24H26O10

> <MOLECULAR_WEIGHT>
474.462

> <EXACT_MASS>
474.152597037

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.81005944454405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4R,5R,10S,12R,14S,15S)-5-(acetyloxy)-7,12-dimethyl-17-oxo-4-(3-oxoprop-1-en-2-yl)-11,16,18,19-tetraoxapentacyclo[12.2.2.1^{6,9}.0^{1,15}.0^{10,12}]nonadeca-6,8-dien-2-yl acetate

> <JCHEM_LOGP>
1.0046594130000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8607925074054843

> <JCHEM_POLAR_SURFACE_AREA>
134.17000000000002

> <JCHEM_REFRACTIVITY>
111.30239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,5R,10S,12R,14S,15S)-5-(acetyloxy)-7,12-dimethyl-17-oxo-4-(3-oxoprop-1-en-2-yl)-11,16,18,19-tetraoxapentacyclo[12.2.2.1^{6,9}.0^{1,15}.0^{10,12}]nonadeca-6,8-dien-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       2.623  -6.263   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.123  -5.913   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.176  -7.037   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.676  -6.688   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.571  -4.440   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.518  -3.315   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.018  -3.665   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.571  -5.138   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.071  -5.488   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.376  -6.961   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.982  -4.364   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.966  -2.541   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.135  -1.463   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.349  -1.049   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.731   0.486   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.855   1.539   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.204   0.795   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.655   2.234   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.714   2.247   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.717   1.079   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.912  -0.019   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.447  -0.150   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.796  -1.650   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.244  -2.174   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.518  -2.616   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.465  -1.492   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.070  -4.090   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.123  -5.214   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.623  -4.865   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.070  -3.391   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.675  -5.989   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.650  -0.644   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.531  -2.179   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.704  -3.178   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6   27                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   14   33                                             
CONECT   13   12   14                                                       
CONECT   14   13   12   15                                                  
CONECT   15   14   16   32                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   17   21                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25    5   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   15   33                                                       
CONECT   33   32   12   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Value	Source
Bipinnatin-b	MeSH

Chemical Formula

C₂₄H₂₆O₁₀

Average Mass

474.4620 Da

Monoisotopic Mass

474.15260 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C[C@@H]([C@@H](OC(C)=O)C2=C(C)C=C(O2)[C@H]2O[C@]2(C)C[C@@H]2OC(=O)C11O[C@@H]21)C(=C)C=O

InChI Identifier

InChI=1S/C24H26O10/c1-10-6-15-20-23(5,33-20)8-16-21-24(34-21,22(28)32-16)17(29-12(3)26)7-14(11(2)9-25)19(18(10)31-15)30-13(4)27/h6,9,14,16-17,19-21H,2,7-8H2,1,3-5H3/t14-,16+,17+,19-,20-,21+,23-,24?/m1/s1

InChI Key

MEFFELURXRIWBN-RGKZEEAKSA-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 bipinnata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Tricarboxylic acid or derivatives
Gamma butyrolactone
Para-dioxane
Heteroaromatic compound
Tetrahydrofuran
Furan
Enal
Alpha,beta-unsaturated aldehyde
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101607566

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,4r,5r,10s,12r,14s,15s)-5-(acetyloxy)-7,12-dimethyl-17-oxo-4-(3-oxoprop-1-en-2-yl)-11,16,18,19-tetraoxapentacyclo[12.2.2.1⁶,⁹.0¹,¹⁵.0¹⁰,¹²]nonadeca-6,8-dien-2-yl acetate (NP0318664)

MOL for NP0318664 ((2s,4r,5r,10s,12r,14s,15s)-5-(acetyloxy)-7,12-dimethyl-17-oxo-4-(3-oxoprop-1-en-2-yl)-11,16,18,19-tetraoxapentacyclo[12.2.2.1⁶,⁹.0¹,¹⁵.0¹⁰,¹²]nonadeca-6,8-dien-2-yl acetate)

3D MOL for NP0318664 ((2s,4r,5r,10s,12r,14s,15s)-5-(acetyloxy)-7,12-dimethyl-17-oxo-4-(3-oxoprop-1-en-2-yl)-11,16,18,19-tetraoxapentacyclo[12.2.2.1⁶,⁹.0¹,¹⁵.0¹⁰,¹²]nonadeca-6,8-dien-2-yl acetate)

3D SDF for NP0318664 ((2s,4r,5r,10s,12r,14s,15s)-5-(acetyloxy)-7,12-dimethyl-17-oxo-4-(3-oxoprop-1-en-2-yl)-11,16,18,19-tetraoxapentacyclo[12.2.2.1⁶,⁹.0¹,¹⁵.0¹⁰,¹²]nonadeca-6,8-dien-2-yl acetate)

3D-SDF for NP0318664 ((2s,4r,5r,10s,12r,14s,15s)-5-(acetyloxy)-7,12-dimethyl-17-oxo-4-(3-oxoprop-1-en-2-yl)-11,16,18,19-tetraoxapentacyclo[12.2.2.1⁶,⁹.0¹,¹⁵.0¹⁰,¹²]nonadeca-6,8-dien-2-yl acetate)

PDB for NP0318664 ((2s,4r,5r,10s,12r,14s,15s)-5-(acetyloxy)-7,12-dimethyl-17-oxo-4-(3-oxoprop-1-en-2-yl)-11,16,18,19-tetraoxapentacyclo[12.2.2.1⁶,⁹.0¹,¹⁵.0¹⁰,¹²]nonadeca-6,8-dien-2-yl acetate)

3D PDB for NP0318664 ((2s,4r,5r,10s,12r,14s,15s)-5-(acetyloxy)-7,12-dimethyl-17-oxo-4-(3-oxoprop-1-en-2-yl)-11,16,18,19-tetraoxapentacyclo[12.2.2.1⁶,⁹.0¹,¹⁵.0¹⁰,¹²]nonadeca-6,8-dien-2-yl acetate)

SMILES for NP0318664 ((2s,4r,5r,10s,12r,14s,15s)-5-(acetyloxy)-7,12-dimethyl-17-oxo-4-(3-oxoprop-1-en-2-yl)-11,16,18,19-tetraoxapentacyclo[12.2.2.1⁶,⁹.0¹,¹⁵.0¹⁰,¹²]nonadeca-6,8-dien-2-yl acetate)

INCHI for NP0318664 ((2s,4r,5r,10s,12r,14s,15s)-5-(acetyloxy)-7,12-dimethyl-17-oxo-4-(3-oxoprop-1-en-2-yl)-11,16,18,19-tetraoxapentacyclo[12.2.2.1⁶,⁹.0¹,¹⁵.0¹⁰,¹²]nonadeca-6,8-dien-2-yl acetate)

Structure for NP0318664 ((2s,4r,5r,10s,12r,14s,15s)-5-(acetyloxy)-7,12-dimethyl-17-oxo-4-(3-oxoprop-1-en-2-yl)-11,16,18,19-tetraoxapentacyclo[12.2.2.1⁶,⁹.0¹,¹⁵.0¹⁰,¹²]nonadeca-6,8-dien-2-yl acetate)

3D Structure for NP0318664 ((2s,4r,5r,10s,12r,14s,15s)-5-(acetyloxy)-7,12-dimethyl-17-oxo-4-(3-oxoprop-1-en-2-yl)-11,16,18,19-tetraoxapentacyclo[12.2.2.1⁶,⁹.0¹,¹⁵.0¹⁰,¹²]nonadeca-6,8-dien-2-yl acetate)