MiMeDB: Showing metabocard for Preaspernidgulene A2 (MMDBc0025672)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 15:23:50 UTC

Update Date

2022-08-31 06:50:49 UTC

Metabolite ID

MMDBc0025672

Metabolite Identification

Common Name

Preaspernidgulene A2

Description

Preaspernidgulene A2 belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review a significant number of articles have been published on Preaspernidgulene A2.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152117232D          

 31 31  0  0  1  0            999 V2000
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    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
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 10 12  1  4  0  0  0
 16  1  1  0  0  0  0
 11 16  1  4  0  0  0
 16 13  2  0  0  0  0
 17  2  1  0  0  0  0
 13 17  1  4  0  0  0
 17 14  2  0  0  0  0
 18  3  1  0  0  0  0
 14 18  1  4  0  0  0
 18 15  2  0  0  0  0
 19  4  1  4  0  0  0
 19 12  2  0  0  0  0
 20  5  1  0  0  0  0
 15 21  1  4  0  0  0
 22 20  2  0  0  0  0
 23 19  1  1  0  0  0
 24 20  1  0  0  0  0
 25  6  1  0  0  0  0
 25  7  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 21  1  0  0  0  0
 27 21  2  0  0  0  0
 28 22  1  0  0  0  0
 29 24  2  0  0  0  0
 30 23  1  0  0  0  0
 30 24  1  0  0  0  0
 23 31  1  6  0  0  0
M  END


  Mrv1652305152117232D          

 31 31  0  0  1  0            999 V2000
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    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
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 10 12  1  4  0  0  0
 16  1  1  0  0  0  0
 11 16  1  4  0  0  0
 16 13  2  0  0  0  0
 17  2  1  0  0  0  0
 13 17  1  4  0  0  0
 17 14  2  0  0  0  0
 18  3  1  0  0  0  0
 14 18  1  4  0  0  0
 18 15  2  0  0  0  0
 19  4  1  4  0  0  0
 19 12  2  0  0  0  0
 20  5  1  0  0  0  0
 15 21  1  4  0  0  0
 22 20  2  0  0  0  0
 23 19  1  1  0  0  0
 24 20  1  0  0  0  0
 25  6  1  0  0  0  0
 25  7  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 21  1  0  0  0  0
 27 21  2  0  0  0  0
 28 22  1  0  0  0  0
 29 24  2  0  0  0  0
 30 23  1  0  0  0  0
 30 24  1  0  0  0  0
 23 31  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0025672

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(OC(=O)C(C)=C(O)C1(C)C)C(C)=CC=CC=CC(C)=CC(C)=CC(C)=CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O5/c1-16(13-17(2)14-18(3)15-21(26)27)11-9-8-10-12-19(4)23-25(6,7)22(28)20(5)24(29)30-23/h8-15,23,28H,1-7H3,(H,26,27)/t23-/m0/s1

> <INCHI_KEY>
KMLFNHCEOOZYJG-QHCPKHFHSA-N

> <FORMULA>
C25H32O5

> <MOLECULAR_WEIGHT>
412.526

> <EXACT_MASS>
412.22497413

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
46.240217574820434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-[(2S)-4-hydroxy-3,3,5-trimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
5.119632783000002

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.224547735159299

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.574761292404511

> <JCHEM_PKA_STRONGEST_BASIC>
-6.972663222206645

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
125.99099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-[(2S)-4-hydroxy-3,3,5-trimethyl-6-oxo-2H-pyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002  15.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.336  16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -10.669  15.400   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -9.336  17.710   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   20                                                            
CONECT    6   25                                                            
CONECT    7   25                                                            
CONECT    8    9   10                                                       
CONECT    9    8   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   16                                                       
CONECT   12   10   19                                                       
CONECT   13   16   17                                                       
CONECT   14   17   18                                                       
CONECT   15   18   21                                                       
CONECT   16    1   11   13                                                  
CONECT   17    2   13   14                                                  
CONECT   18    3   14   15                                                  
CONECT   19    4   12   23                                                  
CONECT   20    5   22   24                                                  
CONECT   21   15   26   27                                                  
CONECT   22   20   25   28                                                  
CONECT   23   19   25   30   31                                             
CONECT   24   20   29   30                                                  
CONECT   25    6    7   22   23                                             
CONECT   26   21                                                            
CONECT   27   21                                                            
CONECT   28   22                                                            
CONECT   29   24                                                            
CONECT   30   23   24                                                       
CONECT   31   23                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

Synonyms

Not Available

Molecular Formula

C₂₅H₃₂O₅

Average Mass

412.526

Monoisotopic Mass

412.22497413

IUPAC Name

13-[(2S)-4-hydroxy-3,3,5-trimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid

Traditional Name

13-[(2S)-4-hydroxy-3,3,5-trimethyl-6-oxo-2H-pyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid

CAS Registry Number

Not Available

SMILES

[H][C@]1(OC(=O)C(C)=C(O)C1(C)C)C(C)=CC=CC=CC(C)=CC(C)=CC(C)=CC(O)=O

InChI Identifier

InChI=1S/C25H32O5/c1-16(13-17(2)14-18(3)15-21(26)27)11-9-8-10-12-19(4)23-25(6,7)22(28)20(5)24(29)30-23/h8-15,23,28H,1-7H3,(H,26,27)/t23-/m0/s1

InChI Key

KMLFNHCEOOZYJG-QHCPKHFHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Long-chain fatty acid
Monoterpenoid
Monocyclic monoterpenoid
Methyl-branched fatty acid
Hydroxy fatty acid
Heterocyclic fatty acid
Dihydropyranone
Branched fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Pyran
Dicarboxylic acid or derivatives
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Enol
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0024 g/L	ALOGPS
logP	5.65	ALOGPS
logP	5.12	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.57	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	125.99 m³·mol⁻¹	ChemAxon
Polarizability	46.24 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

146682298

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Preaspernidgulene A2 (MMDBc0025672)

MOL for #<Metabolite:0x00005634c1e83b30>

3D MOL for #<Metabolite:0x00005634c1e83b30>

3D SDF for #<Metabolite:0x00005634c1e83b30>

3D-SDF for #<Metabolite:0x00005634c1e83b30>

PDB for #<Metabolite:0x00005634c1e83b30>

3D PDB for #<Metabolite:0x00005634c1e83b30>

SMILES for #<Metabolite:0x00005634c1e83b30>

INCHI for #<Metabolite:0x00005634c1e83b30>

Structure for #<Metabolite:0x00005634c1e83b30>

3D Structure for #<Metabolite:0x00005634c1e83b30>