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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:18:20 UTC

Update Date

2022-03-07 02:56:20 UTC

HMDB ID

HMDB0039765

Secondary Accession Numbers

HMDB39765

Metabolite Identification

Common Name

Pandamarilactone 1

Description

Pandamarilactone 1 belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom. Based on a literature review very few articles have been published on Pandamarilactone 1.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0039765
     RDKit          3D
Pandamarilactone 1
 46 48  0  0  0  0  0  0  0  0999 V2000
    6.7354    1.9663   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3873    1.3488   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281    0.2129   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378   -0.0430   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799   -1.1135   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -1.3823   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719   -0.3428    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436   -0.6230    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109   -0.8056   -0.1348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -1.9761   -0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124   -2.6674   -0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719   -2.5217    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407   -1.0827    0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972   -0.2150    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857    1.1537    0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716    1.9628   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335    3.4495   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497    1.1575   -1.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551    1.6081   -2.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677   -0.1314   -1.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105    0.9993    0.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745    1.8830    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401    2.9715    1.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9224    2.6214    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5283    1.2150   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464    2.5889   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6394   -0.4270   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493   -1.8473   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094   -2.4117   -0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -1.3912   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557   -0.1395    1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685    0.6453   -0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860    0.2251    1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691   -1.4805    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -2.7678   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844   -1.7293   -1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496   -3.7755   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875   -2.3871   -1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832   -3.0003    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497   -3.1100    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208   -0.8838    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6718   -0.7559    0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442    1.5122    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764    3.7885    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618    3.9893   -1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3780    3.7121   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
  4 21  1  0
 21 22  1  0
 22 23  2  0
 22  2  1  0
 14  9  1  0
 20 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
M  END

  Mrv0541 05061311232D          

 23 25  0  0  0  0            999 V2000
    1.0782    6.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    5.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    6.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    5.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761    5.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491    4.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 13  1  1  0  0  0  0
 13 11  2  0  0  0  0
 14  2  1  0  0  0  0
 14 12  2  0  0  0  0
 15  7  2  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18  8  1  0  0  0  0
 18 12  1  0  0  0  0
 19  9  1  0  0  0  0
 19 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  2  0  0  0  0
 21 17  2  0  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039765

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C\C(OC1=O)=C\CCCN1CCCCC11OC(=O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO4/c1-13-11-15(22-16(13)20)7-3-5-9-19-10-6-4-8-18(19)12-14(2)17(21)23-18/h7,11-12H,3-6,8-10H2,1-2H3/b15-7-

> <INCHI_KEY>
IMWDTVAWMRQOGN-CHHVJCJISA-N

> <FORMULA>
C18H23NO4

> <MOLECULAR_WEIGHT>
317.3795

> <EXACT_MASS>
317.162708229

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.8819670547381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-6-{4-[(2Z)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]butyl}-1-oxa-6-azaspiro[4.5]dec-3-en-2-one

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
3.6427029829999995

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.6676354676961815

> <JCHEM_POLAR_SURFACE_AREA>
55.84

> <JCHEM_REFRACTIVITY>
89.63129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-6-{4-[(2Z)-4-methyl-5-oxofuran-2-ylidene]butyl}-1-oxa-6-azaspiro[4.5]dec-3-en-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039765
     RDKit          3D
Pandamarilactone 1
 46 48  0  0  0  0  0  0  0  0999 V2000
    6.7354    1.9663   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3873    1.3488   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281    0.2129   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378   -0.0430   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799   -1.1135   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -1.3823   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719   -0.3428    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436   -0.6230    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109   -0.8056   -0.1348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -1.9761   -0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124   -2.6674   -0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719   -2.5217    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407   -1.0827    0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972   -0.2150    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857    1.1537    0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716    1.9628   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335    3.4495   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497    1.1575   -1.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551    1.6081   -2.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677   -0.1314   -1.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105    0.9993    0.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745    1.8830    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401    2.9715    1.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9224    2.6214    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5283    1.2150   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464    2.5889   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6394   -0.4270   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493   -1.8473   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094   -2.4117   -0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -1.3912   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557   -0.1395    1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685    0.6453   -0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860    0.2251    1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691   -1.4805    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -2.7678   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844   -1.7293   -1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496   -3.7755   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875   -2.3871   -1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832   -3.0003    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497   -3.1100    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208   -0.8838    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6718   -0.7559    0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442    1.5122    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764    3.7885    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618    3.9893   -1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3780    3.7121   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
  4 21  1  0
 21 22  1  0
 22 23  2  0
 22  2  1  0
 14  9  1  0
 20 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.013  12.741   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.246   2.445   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.370   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.140   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.140   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.370   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.996  10.179   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.852  11.209   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.370   8.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.518  10.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.140   2.104   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      -0.889  11.066   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.246  -0.905   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.838   8.933   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.465  -0.476   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3    5    7                                                       
CONECT    4    6    8                                                       
CONECT    5    3    9                                                       
CONECT    6    4   10                                                       
CONECT    7    3   15                                                       
CONECT    8    4   18                                                       
CONECT    9    5   19                                                       
CONECT   10    6   19                                                       
CONECT   11   13   15                                                       
CONECT   12   14   18                                                       
CONECT   13    1   11   16                                                  
CONECT   14    2   12   17                                                  
CONECT   15    7   11   22                                                  
CONECT   16   13   20   22                                                  
CONECT   17   14   21   23                                                  
CONECT   18    8   12   19   23                                             
CONECT   19    9   10   18                                                  
CONECT   20   16                                                            
CONECT   21   17                                                            
CONECT   22   15   16                                                       
CONECT   23   17   18                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0039765
HETATM    1  C1  UNL     1       6.735   1.966  -0.580  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.387   1.349  -0.385  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.028   0.213  -0.918  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.638  -0.043  -0.489  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.980  -1.113  -0.856  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.585  -1.382  -0.433  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.972  -0.343   0.419  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.444  -0.623   0.849  1.00  0.00           C  
HETATM    9  N1  UNL     1      -1.411  -0.806  -0.135  1.00  0.00           N  
HETATM   10  C9  UNL     1      -1.451  -1.976  -0.921  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.812  -2.667  -0.858  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.472  -2.522   0.474  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.641  -1.083   0.835  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.697  -0.215   0.014  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.686   1.154   0.506  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.172   1.963  -0.413  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.333   3.450  -0.312  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.550   1.158  -1.562  1.00  0.00           C  
HETATM   19  O1  UNL     1      -4.055   1.608  -2.638  1.00  0.00           O  
HETATM   20  O2  UNL     1      -3.268  -0.131  -1.273  1.00  0.00           O  
HETATM   21  O3  UNL     1       3.210   0.999   0.317  1.00  0.00           O  
HETATM   22  C18 UNL     1       4.275   1.883   0.403  1.00  0.00           C  
HETATM   23  O4  UNL     1       4.340   2.972   1.031  1.00  0.00           O  
HETATM   24  H1  UNL     1       6.922   2.621   0.288  1.00  0.00           H  
HETATM   25  H2  UNL     1       7.528   1.215  -0.701  1.00  0.00           H  
HETATM   26  H3  UNL     1       6.746   2.589  -1.521  1.00  0.00           H  
HETATM   27  H4  UNL     1       5.639  -0.427  -1.561  1.00  0.00           H  
HETATM   28  H5  UNL     1       3.449  -1.847  -1.495  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.509  -2.412  -0.026  1.00  0.00           H  
HETATM   30  H7  UNL     1       1.002  -1.391  -1.403  1.00  0.00           H  
HETATM   31  H8  UNL     1       1.556  -0.140   1.357  1.00  0.00           H  
HETATM   32  H9  UNL     1       0.969   0.645  -0.127  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.786   0.225   1.530  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.369  -1.480   1.585  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.718  -2.768  -0.652  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.284  -1.729  -1.986  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.650  -3.775  -1.002  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.488  -2.387  -1.680  1.00  0.00           H  
HETATM   39  H16 UNL     1      -4.483  -3.000   0.387  1.00  0.00           H  
HETATM   40  H17 UNL     1      -2.950  -3.110   1.262  1.00  0.00           H  
HETATM   41  H18 UNL     1      -3.521  -0.884   1.924  1.00  0.00           H  
HETATM   42  H19 UNL     1      -4.672  -0.756   0.583  1.00  0.00           H  
HETATM   43  H20 UNL     1      -2.344   1.512   1.473  1.00  0.00           H  
HETATM   44  H21 UNL     1      -3.176   3.788   0.734  1.00  0.00           H  
HETATM   45  H22 UNL     1      -2.662   3.989  -1.009  1.00  0.00           H  
HETATM   46  H23 UNL     1      -4.378   3.712  -0.560  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3   22
CONECT    3    4   27
CONECT    4    5    5   21
CONECT    5    6   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   14
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   20
CONECT   15   16   16   43
CONECT   16   17   18
CONECT   17   44   45   46
CONECT   18   19   19   20
CONECT   21   22
CONECT   22   23   23
END

HMDB0039765
     RDKit          3D
Pandamarilactone 1
 46 48  0  0  0  0  0  0  0  0999 V2000
    6.7354    1.9663   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3873    1.3488   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281    0.2129   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378   -0.0430   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799   -1.1135   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -1.3823   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719   -0.3428    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436   -0.6230    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109   -0.8056   -0.1348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -1.9761   -0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124   -2.6674   -0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719   -2.5217    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407   -1.0827    0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972   -0.2150    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857    1.1537    0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716    1.9628   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335    3.4495   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497    1.1575   -1.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551    1.6081   -2.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677   -0.1314   -1.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105    0.9993    0.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745    1.8830    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401    2.9715    1.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9224    2.6214    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5283    1.2150   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464    2.5889   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6394   -0.4270   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493   -1.8473   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094   -2.4117   -0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -1.3912   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557   -0.1395    1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685    0.6453   -0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860    0.2251    1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691   -1.4805    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -2.7678   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844   -1.7293   -1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496   -3.7755   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875   -2.3871   -1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832   -3.0003    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497   -3.1100    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208   -0.8838    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6718   -0.7559    0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442    1.5122    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764    3.7885    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618    3.9893   -1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3780    3.7121   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
  4 21  1  0
 21 22  1  0
 22 23  2  0
 22  2  1  0
 14  9  1  0
 20 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₂₃NO₄

Average Molecular Weight

317.3795

Monoisotopic Molecular Weight

317.162708229

IUPAC Name

3-methyl-6-{4-[(2Z)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]butyl}-1-oxa-6-azaspiro[4.5]dec-3-en-2-one

Traditional Name

3-methyl-6-{4-[(2Z)-4-methyl-5-oxofuran-2-ylidene]butyl}-1-oxa-6-azaspiro[4.5]dec-3-en-2-one

CAS Registry Number

152606-63-8

SMILES

CC1=C\C(OC1=O)=C\CCCN1CCCCC11OC(=O)C(C)=C1

InChI Identifier

InChI=1S/C18H23NO4/c1-13-11-15(22-16(13)20)7-3-5-9-19-10-6-4-8-18(19)12-14(2)17(21)23-18/h7,11-12H,3-6,8-10H2,1-2H3/b15-7-

InChI Key

IMWDTVAWMRQOGN-CHHVJCJISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azaspirodecane derivatives

Sub Class

Not Available

Direct Parent

Azaspirodecane derivatives

Alternative Parents

Substituents

Azaspirodecane
2-furanone
Dicarboxylic acid or derivatives
Piperidine
Dihydrofuran
Enol ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039765)
Cell membrane (HMDB: HMDB0039765)

Source

Exogenous

Exogenous (HMDB: HMDB0039765)

Food

Food (HMDB: HMDB0039765)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039765)

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	2.78	ALOGPS
logP	3.64	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	3.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.84 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	89.63 m³·mol⁻¹	ChemAxon
Polarizability	34.88 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	176.217	31661259
DarkChem	[M-H]-	173.963	31661259
DeepCCS	[M-2H]-	211.548	30932474
DeepCCS	[M+Na]+	187.113	30932474
AllCCS	[M+H]+	177.0	32859911
AllCCS	[M+H-H2O]+	173.8	32859911
AllCCS	[M+NH4]+	179.9	32859911
AllCCS	[M+Na]+	180.8	32859911
AllCCS	[M-H]-	179.9	32859911
AllCCS	[M+Na-2H]-	180.0	32859911
AllCCS	[M+HCOO]-	180.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pandamarilactone 1	CC1=C\C(OC1=O)=C\CCCN1CCCCC11OC(=O)C(C)=C1	3533.2	Standard polar	33892256
Pandamarilactone 1	CC1=C\C(OC1=O)=C\CCCN1CCCCC11OC(=O)C(C)=C1	2661.2	Standard non polar	33892256
Pandamarilactone 1	CC1=C\C(OC1=O)=C\CCCN1CCCCC11OC(=O)C(C)=C1	2776.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pandamarilactone 1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-05br-9770000000-c6424db4e930a28f9fb7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pandamarilactone 1 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandamarilactone 1 10V, Positive-QTOF	splash10-014l-0296000000-cb04a84d328185f6673b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandamarilactone 1 20V, Positive-QTOF	splash10-052e-5290000000-fcb5bc7da009f7376cd1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandamarilactone 1 40V, Positive-QTOF	splash10-0pdl-9400000000-3ee92bf4c72a1433e464	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandamarilactone 1 10V, Negative-QTOF	splash10-01bc-1094000000-4cfcc17b3cd423f648d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandamarilactone 1 20V, Negative-QTOF	splash10-00di-1290000000-56b7ab8797106fb8c622	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandamarilactone 1 40V, Negative-QTOF	splash10-0100-3980000000-d03da1b4f03306ba9259	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandamarilactone 1 10V, Negative-QTOF	splash10-014i-0029000000-d26f136693273dfd7485	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandamarilactone 1 20V, Negative-QTOF	splash10-014i-5396000000-9298a822a9e0b7ba46ae	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandamarilactone 1 40V, Negative-QTOF	splash10-07xr-3920000000-2ccd9bd654a7288d307b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandamarilactone 1 10V, Positive-QTOF	splash10-014i-0029000000-8a67d3309454778dbcc2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandamarilactone 1 20V, Positive-QTOF	splash10-0fyo-0193000000-8b45daf0561c0d9e0ebc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandamarilactone 1 40V, Positive-QTOF	splash10-0f8c-0490000000-4711f585c05cc2d4d52e	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019413

KNApSAcK ID

C00057104

Chemspider ID

30794765

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102224960

PDB ID

Not Available

ChEBI ID

173256

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Pandamarilactone 1 (HMDB0039765)

MOL for HMDB0039765 (Pandamarilactone 1)

3D MOL for HMDB0039765 (Pandamarilactone 1)

3D SDF for HMDB0039765 (Pandamarilactone 1)

3D-SDF for HMDB0039765 (Pandamarilactone 1)

PDB for HMDB0039765 (Pandamarilactone 1)

3D PDB for HMDB0039765 (Pandamarilactone 1)

SMILES for HMDB0039765 (Pandamarilactone 1)

INCHI for HMDB0039765 (Pandamarilactone 1)

Structure for HMDB0039765 (Pandamarilactone 1)

3D Structure for HMDB0039765 (Pandamarilactone 1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra