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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:51:10 UTC

Update Date

2022-03-07 02:54:39 UTC

HMDB ID

HMDB0035829

Secondary Accession Numbers

HMDB35829

Metabolite Identification

Common Name

Dihydronepetalactone

Description

Dihydronepetalactone 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 small amount of articles have been published on Dihydronepetalactone.

Structure

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

HMDB0035829
     RDKit          3D
Dihydronepetalactone
 28 29  0  0  0  0  0  0  0  0999 V2000
   -2.7507    0.7158    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    0.0516   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176   -1.3952    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -1.9735   -0.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233   -1.2422   -1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393   -1.8015   -2.3811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288    0.1869   -1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942    0.3748   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156   -0.9432   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    1.2191    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515    0.6828    1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727    0.8021   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609    0.3167    1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907    0.5567    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    1.8243    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794    0.0785   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959   -1.8946   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134   -1.4938    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    0.7783   -2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372    0.8858   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168   -1.1637   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -0.8897    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230   -1.8006   -0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526    2.2864    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749    1.0253    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000    1.3102    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -0.3505    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886    1.8533   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
M  END

HMDB0035829
     RDKit          3D
Dihydronepetalactone
 28 29  0  0  0  0  0  0  0  0999 V2000
   -2.7507    0.7158    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    0.0516   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176   -1.3952    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -1.9735   -0.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233   -1.2422   -1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393   -1.8015   -2.3811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288    0.1869   -1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942    0.3748   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156   -0.9432   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    1.2191    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515    0.6828    1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727    0.8021   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609    0.3167    1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907    0.5567    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    1.8243    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794    0.0785   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959   -1.8946   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134   -1.4938    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    0.7783   -2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372    0.8858   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168   -1.1637   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -0.8897    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230   -1.8006   -0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526    2.2864    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749    1.0253    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000    1.3102    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -0.3505    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886    1.8533   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.519   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.613   1.245   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.148   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.184   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.184   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.088  -2.713   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.613  -1.247   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.148  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.184  -1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.184  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.519   0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.519  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    1    6    8                                                  
CONECT    8    3    7    9                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9                                                            
CONECT   11    4   12                                                       
CONECT   12    9   11                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

COMPND    HMDB0035829
HETATM    1  C1  UNL     1      -2.751   0.716   0.693  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.782   0.052  -0.224  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.618  -1.395   0.186  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.687  -1.973  -0.709  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.223  -1.242  -1.437  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.839  -1.801  -2.381  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.529   0.187  -1.175  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.894   0.375  -0.546  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.516  -0.943  -0.131  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.637   1.219   0.708  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.252   0.683   1.096  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.473   0.802  -0.223  1.00  0.00           C  
HETATM   13  H1  UNL     1      -2.661   0.317   1.744  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.791   0.557   0.355  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.566   1.824   0.796  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.179   0.078  -1.247  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.596  -1.895  -0.012  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.313  -1.494   1.248  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.449   0.778  -2.126  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.537   0.886  -1.266  1.00  0.00           H  
HETATM   21  H9  UNL     1       3.417  -1.164  -0.769  1.00  0.00           H  
HETATM   22  H10 UNL     1       2.896  -0.890   0.916  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.823  -1.801  -0.261  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.553   2.286   0.408  1.00  0.00           H  
HETATM   25  H13 UNL     1       2.375   1.025   1.485  1.00  0.00           H  
HETATM   26  H14 UNL     1      -0.200   1.310   1.888  1.00  0.00           H  
HETATM   27  H15 UNL     1       0.367  -0.351   1.425  1.00  0.00           H  
HETATM   28  H16 UNL     1      -0.689   1.853  -0.440  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   12   16
CONECT    3    4   17   18
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   12   19
CONECT    8    9   10   20
CONECT    9   21   22   23
CONECT   10   11   24   25
CONECT   11   12   26   27
CONECT   12   28
END

HMDB0035829
     RDKit          3D
Dihydronepetalactone
 28 29  0  0  0  0  0  0  0  0999 V2000
   -2.7507    0.7158    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    0.0516   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176   -1.3952    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -1.9735   -0.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233   -1.2422   -1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393   -1.8015   -2.3811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288    0.1869   -1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942    0.3748   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156   -0.9432   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    1.2191    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515    0.6828    1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727    0.8021   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609    0.3167    1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907    0.5567    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    1.8243    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794    0.0785   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959   -1.8946   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134   -1.4938    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    0.7783   -2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372    0.8858   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168   -1.1637   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -0.8897    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230   -1.8006   -0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526    2.2864    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749    1.0253    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000    1.3102    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -0.3505    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886    1.8533   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dihydronepetalactone	MeSH

Chemical Formula

C₁₀H₁₆O₂

Average Molecular Weight

168.2328

Monoisotopic Molecular Weight

168.115029756

IUPAC Name

4,7-dimethyl-octahydrocyclopenta[c]pyran-1-one

Traditional Name

4,7-dimethyl-hexahydro-3H-cyclopenta[c]pyran-1-one

CAS Registry Number

17672-81-0

SMILES

CC1CCC2C1C(=O)OCC2C

InChI Identifier

InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h6-9H,3-5H2,1-2H3

InChI Key

LSRNBGXEEKNZHN-UHFFFAOYSA-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
Iridoid-skeleton
Bicyclic monoterpenoid
Monoterpenoid
Delta valerolactone
Delta_valerolactone
Oxane
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035829)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035829)

Source

Endogenous

Endogenous (HMDB: HMDB0035829)

Plant

Plant (HMDB: HMDB0035829)

Animal

Animal (HMDB: HMDB0035829)

Exogenous

Food

Food (HMDB: HMDB0035829)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035829)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035829)

Cellular process

Cell signaling (HMDB: HMDB0035829)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035829)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035829)

Nutrient

Nutrient (HMDB: HMDB0035829)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035829)

Emulsifier (HMDB: HMDB0035829)

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	1518 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.95 g/L	ALOGPS
logP	2.02	ALOGPS
logP	2.06	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	45.85 m³·mol⁻¹	ChemAxon
Polarizability	18.8 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	138.903	31661259
DarkChem	[M-H]-	133.483	31661259
DeepCCS	[M+H]+	138.059	30932474
DeepCCS	[M-H]-	135.594	30932474
DeepCCS	[M-2H]-	171.998	30932474
DeepCCS	[M+Na]+	147.11	30932474
AllCCS	[M+H]+	135.3	32859911
AllCCS	[M+H-H2O]+	130.9	32859911
AllCCS	[M+NH4]+	139.5	32859911
AllCCS	[M+Na]+	140.7	32859911
AllCCS	[M-H]-	140.4	32859911
AllCCS	[M+Na-2H]-	141.4	32859911
AllCCS	[M+HCOO]-	142.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydronepetalactone	CC1CCC2C1C(=O)OCC2C	2057.5	Standard polar	33892256
Dihydronepetalactone	CC1CCC2C1C(=O)OCC2C	1365.9	Standard non polar	33892256
Dihydronepetalactone	CC1CCC2C1C(=O)OCC2C	1447.1	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 - Dihydronepetalactone GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9700000000-2f6def77d5cc7b52d9d4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydronepetalactone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydronepetalactone 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 - Dihydronepetalactone 10V, Positive-QTOF	splash10-014i-0900000000-c0b4e7cd9590f74fea0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydronepetalactone 20V, Positive-QTOF	splash10-01di-2900000000-7af7ceb932e5d2e56a0f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydronepetalactone 40V, Positive-QTOF	splash10-0pc3-9100000000-61f7cbed53ecca078637	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydronepetalactone 10V, Negative-QTOF	splash10-014i-0900000000-e988cd8e841a53f3f0ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydronepetalactone 20V, Negative-QTOF	splash10-014i-1900000000-6093c5ef1a4056407555	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydronepetalactone 40V, Negative-QTOF	splash10-0ac0-7900000000-54ca091463a673b8e35e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydronepetalactone 10V, Negative-QTOF	splash10-014i-0900000000-cb7592114e600c180aec	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydronepetalactone 20V, Negative-QTOF	splash10-014i-0900000000-cb7592114e600c180aec	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydronepetalactone 40V, Negative-QTOF	splash10-01bc-3900000000-96e79160115fdb265896	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydronepetalactone 10V, Positive-QTOF	splash10-014i-0900000000-f9b2951dd69b378c6031	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydronepetalactone 20V, Positive-QTOF	splash10-0159-5900000000-d433ef5b53b161b6f4c4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydronepetalactone 40V, Positive-QTOF	splash10-01u3-9500000000-8f05a08fa88e0ae1fc89	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
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

FDB014594

KNApSAcK ID

C00010541

Chemspider ID

453111

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

519465

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1851901

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Dihydronepetalactone (HMDB0035829)

MOL for HMDB0035829 (Dihydronepetalactone)

3D MOL for HMDB0035829 (Dihydronepetalactone)

3D SDF for HMDB0035829 (Dihydronepetalactone)

3D-SDF for HMDB0035829 (Dihydronepetalactone)

PDB for HMDB0035829 (Dihydronepetalactone)

3D PDB for HMDB0035829 (Dihydronepetalactone)

SMILES for HMDB0035829 (Dihydronepetalactone)

INCHI for HMDB0035829 (Dihydronepetalactone)

Structure for HMDB0035829 (Dihydronepetalactone)

3D Structure for HMDB0035829 (Dihydronepetalactone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra