NP-MRD: Showing NP-Card for methyl 3-[8'-(acetyloxy)-4-ethyl-1,5',10'-trimethyl-3'-oxo-6'-(prop-1-en-2-yl)-3,7,15'-trioxaspiro[bicyclo[2.2.1]heptane-2,13'-tetracyclo[7.4.2.0¹,¹⁰.0⁴,⁹]pentadecan]-5'-yl]propanoate (NP0240760)

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Record Information

Version

2.0

Created at

2022-09-07 00:39:50 UTC

Updated at

2022-09-07 00:39:50 UTC

NP-MRD ID

NP0240760

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3-[8'-(acetyloxy)-4-ethyl-1,5',10'-trimethyl-3'-oxo-6'-(prop-1-en-2-yl)-3,7,15'-trioxaspiro[bicyclo[2.2.1]heptane-2,13'-tetracyclo[7.4.2.0¹,¹⁰.0⁴,⁹]pentadecan]-5'-yl]propanoate

Description

Methyl 3-[8'-(acetyloxy)-4-ethyl-1,5',10'-trimethyl-3'-oxo-6'-(prop-1-en-2-yl)-3,7,15'-trioxaspiro[bicyclo[2.2.1]Heptane-2,13'-tetracyclo[7.4.2.0¹,¹⁰.0⁴,⁹]Pentadecane]-5'-yl]propanoate belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. methyl 3-[8'-(acetyloxy)-4-ethyl-1,5',10'-trimethyl-3'-oxo-6'-(prop-1-en-2-yl)-3,7,15'-trioxaspiro[bicyclo[2.2.1]heptane-2,13'-tetracyclo[7.4.2.0¹,¹⁰.0⁴,⁹]pentadecan]-5'-yl]propanoate is found in Ganoderma boninense. Based on a literature review very few articles have been published on methyl 3-[8'-(acetyloxy)-4-ethyl-1,5',10'-trimethyl-3'-oxo-6'-(prop-1-en-2-yl)-3,7,15'-trioxaspiro[bicyclo[2.2.1]Heptane-2,13'-tetracyclo[7.4.2.0¹,¹⁰.0⁴,⁹]Pentadecane]-5'-yl]propanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072202392D          

 40 45  0  0  0  0            999 V2000
   -2.1320   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368   -0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607    0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   -0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956   -1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239   -1.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221   -2.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050   -3.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -3.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7103   -2.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689   -0.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799   -1.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2964   -1.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232    0.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6983    1.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159   -0.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222   -0.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9491    1.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919    2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    2.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760    2.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187    3.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129   -0.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619    0.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6956   -1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446   -1.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684   -1.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174   -2.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413   -2.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3434   -0.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944   -0.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705   -0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215    0.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464   -1.1033    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 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
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 27  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  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
 14 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
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 33 40  1  0  0  0  0
M  END

     RDKit          3D

 86 91  0  0  0  0  0  0  0  0999 V2000
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   -0.9651   -3.0483    1.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744   -3.9976    1.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0524   -3.6376    3.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -0.7989    0.3841 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.0256    0.1950    0.5276 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.3369    0.6628    1.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721   -0.5365   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    0.0986   -1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3649    1.4063    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5570    0.7543   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    1.7215   -2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164    2.5047   -1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3590    4.0707    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8237   -0.6253   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083    0.6117   -2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328    2.8571   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3883    2.0126   -2.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 34  1  0
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 37 38  1  0
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  6  5  1  0
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 18 57  1  1
 15 55  1  0
 15 56  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
M  END


  Mrv1652309072202392D          

 40 45  0  0  0  0            999 V2000
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   -1.6368   -0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8177   -0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956   -1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239   -1.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221   -2.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050   -3.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -3.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7103   -2.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689   -0.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799   -1.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2964   -1.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232    0.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6983    1.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159   -0.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222   -0.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491    1.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919    2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    2.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760    2.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187    3.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129   -0.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619    0.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405   -1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2332   -1.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956   -1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446   -1.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684   -1.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174   -2.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413   -2.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3434   -0.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944   -0.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705   -0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215    0.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464   -1.1033    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 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
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 27  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  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
 14 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
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240760

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC12CCC(C)(O1)C1(CCC3(C)C11COC33C(CC(C(C)=C)C(C)(CCC(=O)OC)C3C(=O)C1)OC(C)=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O8/c1-9-30-14-13-28(7,39-30)31(40-30)15-12-27(6)29(31)17-22(34)25-26(5,11-10-24(35)36-8)21(19(2)3)16-23(38-20(4)33)32(25,27)37-18-29/h21,23,25H,2,9-18H2,1,3-8H3

> <INCHI_KEY>
ZDSCEDBLFYKSDB-UHFFFAOYSA-N

> <FORMULA>
C32H46O8

> <MOLECULAR_WEIGHT>
558.712

> <EXACT_MASS>
558.319268441

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
61.36244513197395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-[8'-(acetyloxy)-4-ethyl-1,5',10'-trimethyl-3'-oxo-6'-(prop-1-en-2-yl)-3,7,15'-trioxaspiro[bicyclo[2.2.1]heptane-2,13'-tetracyclo[7.4.2.0^{1,10}.0^{4,9}]pentadecane]-5'-yl]propanoate

> <JCHEM_LOGP>
3.9610024213333324

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.36989075366463

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8447497581971937

> <JCHEM_POLAR_SURFACE_AREA>
97.36000000000001

> <JCHEM_REFRACTIVITY>
145.32289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[8'-(acetyloxy)-4-ethyl-1,5',10'-trimethyl-3'-oxo-6'-(prop-1-en-2-yl)-3,7,15'-trioxaspiro[bicyclo[2.2.1]heptane-2,13'-tetracyclo[7.4.2.0^{1,10}.0^{4,9}]pentadecane]-5'-yl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.980  -2.458   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.055  -1.226   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.660   0.190   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.526  -1.411   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.925  -2.841   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.605  -3.039   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.161  -4.475   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.196  -5.675   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.753  -7.111   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.326  -5.439   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.622  -1.837   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.949  -3.421   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.287  -2.313   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.085  -0.715   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.499   0.789   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.910   1.024   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.303   2.439   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.963  -0.318   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.601  -0.164   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.812   0.788   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.495   1.372   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.772   2.233   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.665   3.769   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.281   4.445   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.942   4.630   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.835   6.166   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.637  -1.239   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.982   0.154   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.689  -2.779   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.169  -3.205   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.032  -1.930   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.870  -3.222   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.408  -3.142   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.246  -4.434   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.784  -4.354   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.108  -1.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.269  -0.478   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.732  -0.558   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.893   0.734   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.247  -2.059   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   18   27                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   27   31                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11   19                                                  
CONECT   19   18    4   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   14   11   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   14   32   38                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   36   40                                             
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   31   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   33                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

View in JSmol

Synonyms

Value	Source
Methyl 3-[8'-(acetyloxy)-4-ethyl-1,5',10'-trimethyl-3'-oxo-6'-(prop-1-en-2-yl)-3,7,15'-trioxaspiro[bicyclo[2.2.1]heptane-2,13'-tetracyclo[7.4.2.0,.0,]pentadecane]-5'-yl]propanoic acid	Generator

Chemical Formula

C₃₂H₄₆O₈

Average Mass

558.7120 Da

Monoisotopic Mass

558.31927 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC12CCC(C)(O1)C1(CCC3(C)C11COC33C(CC(C(C)=C)C(C)(CCC(=O)OC)C3C(=O)C1)OC(C)=O)O2

InChI Identifier

InChI=1S/C32H46O8/c1-9-30-14-13-28(7,39-30)31(40-30)15-12-27(6)29(31)17-22(34)25-26(5,11-10-24(35)36-8)21(19(2)3)16-23(38-20(4)33)32(25,27)37-18-29/h21,23,25H,2,9-18H2,1,3-8H3

InChI Key

ZDSCEDBLFYKSDB-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
Ganoderma boninense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Sesquiterpenoid
Ketal
Oxepane
Fatty acid ester
Oxane
Dicarboxylic acid or derivatives
Methyl ester
Tetrahydrofuran
Meta-dioxolane
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

101914581

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 3-[8'-(acetyloxy)-4-ethyl-1,5',10'-trimethyl-3'-oxo-6'-(prop-1-en-2-yl)-3,7,15'-trioxaspiro[bicyclo[2.2.1]heptane-2,13'-tetracyclo[7.4.2.0¹,¹⁰.0⁴,⁹]pentadecan]-5'-yl]propanoate (NP0240760)

MOL for NP0240760 (methyl 3-[8'-(acetyloxy)-4-ethyl-1,5',10'-trimethyl-3'-oxo-6'-(prop-1-en-2-yl)-3,7,15'-trioxaspiro[bicyclo[2.2.1]heptane-2,13'-tetracyclo[7.4.2.0¹,¹⁰.0⁴,⁹]pentadecan]-5'-yl]propanoate)

3D MOL for NP0240760 (methyl 3-[8'-(acetyloxy)-4-ethyl-1,5',10'-trimethyl-3'-oxo-6'-(prop-1-en-2-yl)-3,7,15'-trioxaspiro[bicyclo[2.2.1]heptane-2,13'-tetracyclo[7.4.2.0¹,¹⁰.0⁴,⁹]pentadecan]-5'-yl]propanoate)

3D SDF for NP0240760 (methyl 3-[8'-(acetyloxy)-4-ethyl-1,5',10'-trimethyl-3'-oxo-6'-(prop-1-en-2-yl)-3,7,15'-trioxaspiro[bicyclo[2.2.1]heptane-2,13'-tetracyclo[7.4.2.0¹,¹⁰.0⁴,⁹]pentadecan]-5'-yl]propanoate)

3D-SDF for NP0240760 (methyl 3-[8'-(acetyloxy)-4-ethyl-1,5',10'-trimethyl-3'-oxo-6'-(prop-1-en-2-yl)-3,7,15'-trioxaspiro[bicyclo[2.2.1]heptane-2,13'-tetracyclo[7.4.2.0¹,¹⁰.0⁴,⁹]pentadecan]-5'-yl]propanoate)

PDB for NP0240760 (methyl 3-[8'-(acetyloxy)-4-ethyl-1,5',10'-trimethyl-3'-oxo-6'-(prop-1-en-2-yl)-3,7,15'-trioxaspiro[bicyclo[2.2.1]heptane-2,13'-tetracyclo[7.4.2.0¹,¹⁰.0⁴,⁹]pentadecan]-5'-yl]propanoate)

3D PDB for NP0240760 (methyl 3-[8'-(acetyloxy)-4-ethyl-1,5',10'-trimethyl-3'-oxo-6'-(prop-1-en-2-yl)-3,7,15'-trioxaspiro[bicyclo[2.2.1]heptane-2,13'-tetracyclo[7.4.2.0¹,¹⁰.0⁴,⁹]pentadecan]-5'-yl]propanoate)

SMILES for NP0240760 (methyl 3-[8'-(acetyloxy)-4-ethyl-1,5',10'-trimethyl-3'-oxo-6'-(prop-1-en-2-yl)-3,7,15'-trioxaspiro[bicyclo[2.2.1]heptane-2,13'-tetracyclo[7.4.2.0¹,¹⁰.0⁴,⁹]pentadecan]-5'-yl]propanoate)

INCHI for NP0240760 (methyl 3-[8'-(acetyloxy)-4-ethyl-1,5',10'-trimethyl-3'-oxo-6'-(prop-1-en-2-yl)-3,7,15'-trioxaspiro[bicyclo[2.2.1]heptane-2,13'-tetracyclo[7.4.2.0¹,¹⁰.0⁴,⁹]pentadecan]-5'-yl]propanoate)

Structure for NP0240760 (methyl 3-[8'-(acetyloxy)-4-ethyl-1,5',10'-trimethyl-3'-oxo-6'-(prop-1-en-2-yl)-3,7,15'-trioxaspiro[bicyclo[2.2.1]heptane-2,13'-tetracyclo[7.4.2.0¹,¹⁰.0⁴,⁹]pentadecan]-5'-yl]propanoate)

3D Structure for NP0240760 (methyl 3-[8'-(acetyloxy)-4-ethyl-1,5',10'-trimethyl-3'-oxo-6'-(prop-1-en-2-yl)-3,7,15'-trioxaspiro[bicyclo[2.2.1]heptane-2,13'-tetracyclo[7.4.2.0¹,¹⁰.0⁴,⁹]pentadecan]-5'-yl]propanoate)