NP-MRD: Showing NP-Card for 6-Formyl-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-3-methylene-4-(2-methyl-1-oxobutoxy)-2-oxocyclodeca[b]furan-5-yl ester 9,12,15-octadecatrienoic acid (NP0058793)

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Record Information

Version

2.0

Created at

2022-04-28 04:08:07 UTC

Updated at

2022-04-28 04:08:07 UTC

NP-MRD ID

NP0058793

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-Formyl-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-3-methylene-4-(2-methyl-1-oxobutoxy)-2-oxocyclodeca[b]furan-5-yl ester 9,12,15-octadecatrienoic acid

Description

(3AS,4R,5S,11aS)-6-formyl-10-(hydroxymethyl)-4-{[(2S)-2-methylbutanoyl]oxy}-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-5-yl (12E,15E)-octadeca-9,12,15-trienoate belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. 6-Formyl-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-3-methylene-4-(2-methyl-1-oxobutoxy)-2-oxocyclodeca[b]furan-5-yl ester 9,12,15-octadecatrienoic acid is found in Acanthospermum hispidum . Based on a literature review very few articles have been published on (3aS,4R,5S,11aS)-6-formyl-10-(hydroxymethyl)-4-{[(2S)-2-methylbutanoyl]oxy}-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-5-yl (12E,15E)-octadeca-9,12,15-trienoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282206082D          

 46 47  0  0  1  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6131    0.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -1.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381    1.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8051    1.7244    0.0000 C   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
   -0.0000    3.3000    0.0000 C   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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    0.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485    1.9881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  6  1  1  0  0  0
  6  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  6  0  0  0
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 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 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  2  0  0  0  0
 34 35  1  0  0  0  0
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 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 13 43  1  0  0  0  0
 43 44  2  0  0  0  0
  9 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

     RDKit          3D

100101  0  0  0  0  0  0  0  0999 V2000
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 31 79  1  0
 30 77  1  0
 30 78  1  0
 29 76  1  0
 28 75  1  0
 27 73  1  0
 27 74  1  0
 26 71  1  0
 26 72  1  0
 25 69  1  0
 25 70  1  0
 24 67  1  0
 24 68  1  0
 23 65  1  0
 23 66  1  0
 22 63  1  0
 22 64  1  0
 21 61  1  0
 21 62  1  0
 17 60  1  6
 38 90  1  1
 42 91  1  6
 43 92  1  0
 43 93  1  0
 43 94  1  0
 44 95  1  0
 44 96  1  0
 45 97  1  0
 45 98  1  0
 45 99  1  0
 46100  1  1
  6 49  1  6
  1 47  1  0
  1 48  1  0
  7 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 15 59  1  0
M  END


  Mrv1652304282206082D          

 46 47  0  0  1  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6131    0.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -1.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381    1.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8051    1.7244    0.0000 C   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
   -0.0000    3.3000    0.0000 C   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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    0.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485    1.9881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  6  1  1  0  0  0
  6  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 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  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 13 43  1  0  0  0  0
 43 44  2  0  0  0  0
  9 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0058793

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C\C\C=C\C\C=C\CCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)[C@@H](C)CC)[C@@H]2[C@@H](OC(=O)C2=C)\C=C(CO)\CC\C=C1/C=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H54O8/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-33(41)45-35-31(27-40)23-21-22-30(26-39)25-32-34(29(4)38(43)44-32)36(35)46-37(42)28(3)6-2/h7-8,10-11,13-14,23,25,27-28,32,34-36,39H,4-6,9,12,15-22,24,26H2,1-3H3/b8-7+,11-10+,14-13+,30-25-,31-23+/t28-,32-,34-,35-,36+/m0/s1

> <INCHI_KEY>
HTDLEWJHDXOCTB-XHFWLAGYSA-N

> <FORMULA>
C38H54O8

> <MOLECULAR_WEIGHT>
638.842

> <EXACT_MASS>
638.381868699

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
71.10189453897425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aS,4R,5S,11aS)-6-formyl-10-(hydroxymethyl)-4-{[(2S)-2-methylbutanoyl]oxy}-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-5-yl (9E,12E,15E)-octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
6.41

> <JCHEM_LOGP>
8.15795635266667

> <ALOGPS_LOGS>
-6.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.14634469199407

> <JCHEM_PKA_STRONGEST_BASIC>
-2.734788831721624

> <JCHEM_POLAR_SURFACE_AREA>
116.2

> <JCHEM_REFRACTIVITY>
184.3882

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aS,4R,5S,11aS)-6-formyl-10-(hydroxymethyl)-4-{[(2S)-2-methylbutanoyl]oxy}-3-methylidene-2-oxo-3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-5-yl (9E,12E,15E)-octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.144   0.510   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.518  -0.897   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.288  -2.231   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.013  -0.736   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.044  -1.881   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.631   2.911   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.503   3.219   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.704   1.709   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.504   3.711   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    6   15                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    1    7                                                  
CONECT    7    6                                                            
CONECT    8    2    9                                                       
CONECT    9    8   10   45                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   43                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14    1   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   14   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   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                                                            
CONECT   43   13   44                                                       
CONECT   44   43                                                            
CONECT   45    9   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

View in JSmol

Synonyms

Value	Source
(3AS,4R,5S,11as)-6-formyl-10-(hydroxymethyl)-4-{[(2S)-2-methylbutanoyl]oxy}-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca[b]furan-5-yl (12E,15E)-octadeca-9,12,15-trienoic acid	Generator

Chemical Formula

C₃₈H₅₄O₈

Average Mass

638.8420 Da

Monoisotopic Mass

638.38187 Da

IUPAC Name

(3aS,4R,5S,11aS)-6-formyl-10-(hydroxymethyl)-4-{[(2S)-2-methylbutanoyl]oxy}-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-5-yl (9E,12E,15E)-octadeca-9,12,15-trienoate

Traditional Name

(3aS,4R,5S,11aS)-6-formyl-10-(hydroxymethyl)-4-{[(2S)-2-methylbutanoyl]oxy}-3-methylidene-2-oxo-3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-5-yl (9E,12E,15E)-octadeca-9,12,15-trienoate

CAS Registry Number

Not Available

SMILES

CC\C=C\C\C=C\C\C=C\CCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)[C@@H](C)CC)[C@@H]2[C@@H](OC(=O)C2=C)\C=C(CO)\CC\C=C1/C=O

InChI Identifier

InChI=1S/C38H54O8/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-33(41)45-35-31(27-40)23-21-22-30(26-39)25-32-34(29(4)38(43)44-32)36(35)46-37(42)28(3)6-2/h7-8,10-11,13-14,23,25,27-28,32,34-36,39H,4-6,9,12,15-22,24,26H2,1-3H3/b8-7+,11-10+,14-13+,30-25-,31-23+/t28-,32-,34-,35-,36+/m0/s1

InChI Key

HTDLEWJHDXOCTB-XHFWLAGYSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Acanthospermum hispidum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Germacranolides and derivatives

Alternative Parents

Substituents

Germacranolide
Sesquiterpenoid
Octadecanoid
Germacrane sesquiterpenoid
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Gamma butyrolactone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
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
logP	6.41	ALOGPS
logP	8.16	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	15.15	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	116.2 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	184.39 m³·mol⁻¹	ChemAxon
Polarizability	71.1 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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

163015771

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 6-Formyl-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-3-methylene-4-(2-methyl-1-oxobutoxy)-2-oxocyclodeca[b]furan-5-yl ester 9,12,15-octadecatrienoic acid (NP0058793)

MOL for NP0058793 (6-Formyl-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-3-methylene-4-(2-methyl-1-oxobutoxy)-2-oxocyclodeca[b]furan-5-yl ester 9,12,15-octadecatrienoic acid)

3D MOL for NP0058793 (6-Formyl-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-3-methylene-4-(2-methyl-1-oxobutoxy)-2-oxocyclodeca[b]furan-5-yl ester 9,12,15-octadecatrienoic acid)

3D SDF for NP0058793 (6-Formyl-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-3-methylene-4-(2-methyl-1-oxobutoxy)-2-oxocyclodeca[b]furan-5-yl ester 9,12,15-octadecatrienoic acid)

3D-SDF for NP0058793 (6-Formyl-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-3-methylene-4-(2-methyl-1-oxobutoxy)-2-oxocyclodeca[b]furan-5-yl ester 9,12,15-octadecatrienoic acid)

PDB for NP0058793 (6-Formyl-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-3-methylene-4-(2-methyl-1-oxobutoxy)-2-oxocyclodeca[b]furan-5-yl ester 9,12,15-octadecatrienoic acid)

3D PDB for NP0058793 (6-Formyl-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-3-methylene-4-(2-methyl-1-oxobutoxy)-2-oxocyclodeca[b]furan-5-yl ester 9,12,15-octadecatrienoic acid)

SMILES for NP0058793 (6-Formyl-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-3-methylene-4-(2-methyl-1-oxobutoxy)-2-oxocyclodeca[b]furan-5-yl ester 9,12,15-octadecatrienoic acid)

INCHI for NP0058793 (6-Formyl-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-3-methylene-4-(2-methyl-1-oxobutoxy)-2-oxocyclodeca[b]furan-5-yl ester 9,12,15-octadecatrienoic acid)

Structure for NP0058793 (6-Formyl-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-3-methylene-4-(2-methyl-1-oxobutoxy)-2-oxocyclodeca[b]furan-5-yl ester 9,12,15-octadecatrienoic acid)

3D Structure for NP0058793 (6-Formyl-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-3-methylene-4-(2-methyl-1-oxobutoxy)-2-oxocyclodeca[b]furan-5-yl ester 9,12,15-octadecatrienoic acid)