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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:11:33 UTC

Update Date

2023-02-21 17:24:43 UTC

HMDB ID

HMDB0035240

Secondary Accession Numbers

HMDB35240

Metabolite Identification

Common Name

Dihydroactinidiolide

Description

Dihydroactinidiolide belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Dihydroactinidiolide is a coumarin and musk tasting compound. Dihydroactinidiolide is found, on average, in the highest concentration within safflowers (Carthamus tinctorius). Dihydroactinidiolide has also been detected, but not quantified in, several different foods, such as fenugreeks (Trigonella foenum-graecum), herbal tea, black tea, red tea, and green tea. This could make dihydroactinidiolide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Dihydroactinidiolide.

Structure

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

HMDB0035240
     RDKit          3D
Dihydroactinidiolide
 29 30  0  0  0  0  0  0  0  0999 V2000
    2.3702    0.2979    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197   -0.0067   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147    0.5204   -1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -1.4950   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -1.7811    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -1.3188    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    0.1181    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8805    0.1718   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2766    0.9914    0.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542    2.0667    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    3.1027    1.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587    1.8388    0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    0.6926    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036   -0.2304    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004   -0.0746    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163    1.3884    0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   -0.1096   -2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713    0.4210   -1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    1.5745   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179   -1.7689   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017   -2.0461   -0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514   -2.8625    1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -1.2538    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277   -1.9359   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070   -1.5125    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606    1.0279   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486   -0.7549   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821    0.4169   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    2.5217    1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13  2  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
 12 29  1  0
M  END

HMDB0035240
     RDKit          3D
Dihydroactinidiolide
 29 30  0  0  0  0  0  0  0  0999 V2000
    2.3702    0.2979    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197   -0.0067   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147    0.5204   -1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -1.4950   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -1.7811    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -1.3188    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    0.1181    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8805    0.1718   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2766    0.9914    0.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542    2.0667    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    3.1027    1.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587    1.8388    0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    0.6926    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036   -0.2304    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004   -0.0746    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163    1.3884    0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   -0.1096   -2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713    0.4210   -1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    1.5745   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179   -1.7689   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017   -2.0461   -0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514   -2.8625    1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -1.2538    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277   -1.9359   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070   -1.5125    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606    1.0279   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486   -0.7549   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821    0.4169   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    2.5217    1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13  2  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
 12 29  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       5.914   5.562   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.934   5.562   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.429   0.541   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.320   2.843   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4    5    6                                                       
CONECT    5    4   10                                                       
CONECT    6    4   11                                                       
CONECT    7    8    9                                                       
CONECT    8    7   10   11                                                  
CONECT    9    7   12   13                                                  
CONECT   10    1    2    5    8                                             
CONECT   11    3    6    8   13                                             
CONECT   12    9                                                            
CONECT   13    9   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

COMPND    HMDB0035240
HETATM    1  C1  UNL     1       2.370   0.298   0.558  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.120  -0.007  -0.235  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.315   0.520  -1.635  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.837  -1.495  -0.230  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.047  -1.781   0.950  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.468  -1.319   0.651  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.432   0.118   0.191  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.881   0.172  -1.290  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.277   0.991   0.848  1.00  0.00           O  
HETATM   10  C9  UNL     1      -1.554   2.067   1.300  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.983   3.103   1.919  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.159   1.839   0.952  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.085   0.693   0.327  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.204  -0.230   0.086  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.300  -0.075   1.602  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.516   1.388   0.627  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.671  -0.110  -2.316  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.371   0.421  -1.961  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.971   1.574  -1.638  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.418  -1.769  -1.193  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.802  -2.046  -0.120  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.051  -2.862   1.171  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.277  -1.254   1.843  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.828  -1.936  -0.192  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.107  -1.513   1.509  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.361   1.028  -1.753  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.649  -0.755  -1.813  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.982   0.417  -1.336  1.00  0.00           H  
HETATM   29  H16 UNL     1       0.691   2.522   1.179  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   13
CONECT    3   17   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8    9   13
CONECT    8   26   27   28
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   13   29
END

HMDB0035240
     RDKit          3D
Dihydroactinidiolide
 29 30  0  0  0  0  0  0  0  0999 V2000
    2.3702    0.2979    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197   -0.0067   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147    0.5204   -1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -1.4950   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -1.7811    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -1.3188    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    0.1181    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8805    0.1718   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2766    0.9914    0.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542    2.0667    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    3.1027    1.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587    1.8388    0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    0.6926    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036   -0.2304    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004   -0.0746    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163    1.3884    0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   -0.1096   -2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713    0.4210   -1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    1.5745   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179   -1.7689   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017   -2.0461   -0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514   -2.8625    1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -1.2538    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277   -1.9359   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070   -1.5125    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606    1.0279   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486   -0.7549   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821    0.4169   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    2.5217    1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13  2  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
 12 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxy-2,6,6-trimethylcyclohexylidene-1-acetic acid lactone	HMDB
4,4,7a-Trimethyl-5,6,7,7a-tetrahydro-4H-benzofuran-2-one	HMDB
4,5,7,7a-tetrahydro-4,4,7a-Trimethyl-2(6H)benzofuranone	HMDB
2-Hydroxy-2,6,6-trimethylcyclohexylideneacetic acid gamma-lactone	MeSH, HMDB
(S)-5,6,7,7a-Tetrahydro-4,4,7a-trimethyl-2(4H)-benzofuranone	Generator
(S)-5,6,7,7Α-tetrahydro-4,4,7α-trimethyl-2(4H)-benzofuranone	Generator

Chemical Formula

C₁₁H₁₆O₂

Average Molecular Weight

180.2435

Monoisotopic Molecular Weight

180.115029756

IUPAC Name

4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one

Traditional Name

dihydroactinidiolide

CAS Registry Number

15356-74-8

SMILES

CC12CCCC(C)(C)C1=CC(=O)O2

InChI Identifier

InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3

InChI Key

IMKHDCBNRDRUEB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Benzofuran
2-furanone
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0035240)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Fruit

Fruits (FooDB: FOOD00871)

Berry

Evergreen blackberry (FooDB: FOOD00901)
Blackberry (FooDB: FOOD00906)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	295.00 to 296.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	600.6 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.058 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.61 g/L	ALOGPS
logP	3.28	ALOGPS
logP	2.57	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Basic)	-6.8	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	50.93 m³·mol⁻¹	ChemAxon
Polarizability	19.89 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]+	141.855	31661259
DarkChem	[M-H]-	136.298	31661259
DeepCCS	[M-2H]-	178.601	30932474
DeepCCS	[M+Na]+	154.265	30932474
AllCCS	[M+H]+	137.9	32859911
AllCCS	[M+H-H2O]+	133.6	32859911
AllCCS	[M+NH4]+	141.9	32859911
AllCCS	[M+Na]+	143.1	32859911
AllCCS	[M-H]-	143.4	32859911
AllCCS	[M+Na-2H]-	144.1	32859911
AllCCS	[M+HCOO]-	145.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydroactinidiolide	CC12CCCC(C)(C)C1=CC(=O)O2	2369.3	Standard polar	33892256
Dihydroactinidiolide	CC12CCCC(C)(C)C1=CC(=O)O2	1432.5	Standard non polar	33892256
Dihydroactinidiolide	CC12CCCC(C)(C)C1=CC(=O)O2	1553.9	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 - Dihydroactinidiolide GC-MS (Non-derivatized) - 70eV, Positive	splash10-007c-6900000000-27116463eaa31cd838f5	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroactinidiolide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-03di-5900000000-875f4155f7a4044b0a2a	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroactinidiolide 10V, Positive-QTOF	splash10-001i-0900000000-b0a7c2689f1ca5d0ae35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroactinidiolide 20V, Positive-QTOF	splash10-001i-4900000000-9f6cefae5043b00a2ca8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroactinidiolide 40V, Positive-QTOF	splash10-00l6-9000000000-ea0ae11d0ba2410fe44c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroactinidiolide 10V, Negative-QTOF	splash10-004i-0900000000-71187b755914bfd750bf	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroactinidiolide 20V, Negative-QTOF	splash10-004r-0900000000-e3790c89f994eda416fc	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroactinidiolide 40V, Negative-QTOF	splash10-05nr-2900000000-c550c1933884677823ea	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroactinidiolide 10V, Negative-QTOF	splash10-004i-0900000000-ed614b6bd089f6f9641a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroactinidiolide 20V, Negative-QTOF	splash10-0fb9-0900000000-732e641af33d2bb8a042	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroactinidiolide 40V, Negative-QTOF	splash10-004i-0900000000-a68e0eac4bebe698e071	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroactinidiolide 10V, Positive-QTOF	splash10-001i-0900000000-fa414fe3da96b61b2fda	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroactinidiolide 20V, Positive-QTOF	splash10-000i-3900000000-a38dd3a7eff08112fb9a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroactinidiolide 40V, Positive-QTOF	splash10-056r-9500000000-f3a71ce8b3e13f563ab8	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB013900

KNApSAcK ID

C00000319

Chemspider ID

25323

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dihydroactinidiolide

METLIN ID

Not Available

PubChem Compound

27209

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1019161

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 Dihydroactinidiolide (HMDB0035240)

MOL for HMDB0035240 (Dihydroactinidiolide)

3D MOL for HMDB0035240 (Dihydroactinidiolide)

3D SDF for HMDB0035240 (Dihydroactinidiolide)

3D-SDF for HMDB0035240 (Dihydroactinidiolide)

PDB for HMDB0035240 (Dihydroactinidiolide)

3D PDB for HMDB0035240 (Dihydroactinidiolide)

SMILES for HMDB0035240 (Dihydroactinidiolide)

INCHI for HMDB0035240 (Dihydroactinidiolide)

Structure for HMDB0035240 (Dihydroactinidiolide)

3D Structure for HMDB0035240 (Dihydroactinidiolide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra