Hmdb loader

Showing metabocard for Dolichodial (HMDB0251578)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:56:41 UTC
Update Date2021-09-26 23:03:39 UTC
HMDB IDHMDB0251578
Secondary Accession NumbersNone
Metabolite Identification
Common NameDolichodial
Description2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentane-1-carbaldehyde belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. 2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentane-1-carbaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Dolichodial is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dolichodial is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251578 (Dolichodial)


  Mrv1533004151518302D          

 12 12  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
Download

3D MOL for HMDB0251578 (Dolichodial)

HMDB0251578
     RDKit          3D
Dolichodial
 26 26  0  0  0  0  0  0  0  0999 V2000
    2.2139   -1.4994   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324   -0.2054    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881    0.6883    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    1.9407    0.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929    0.4309    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    1.2847   -1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    1.1804   -1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    0.3373   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675   -0.4392   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263   -0.5631    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056   -1.2460    1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -0.9829    2.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -1.8974   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726   -2.1564   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1925    0.2720   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396    1.0163    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077    0.8384   -1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887    2.3265   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211    0.6086   -2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565    2.1921   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7517    1.0146    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840   -0.4741   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471   -1.4919   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622    0.0809    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446   -1.2938   -0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900   -1.9622    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 10  5  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
M  END
Download

3D SDF for HMDB0251578 (Dolichodial)


  Mrv1533004151518302D          

 12 12  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251578

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC(C1C=O)C(=C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-7,9-10H,2-4H2,1H3

> <INCHI_KEY>
BORBLDJNKYHVJP-UHFFFAOYSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.22

> <EXACT_MASS>
166.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.170043977185642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentane-1-carbaldehyde

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.2780280756666664

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.492546721435776

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5713416252253385

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
47.135600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentane-1-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0251578 (Dolichodial)

HMDB0251578
     RDKit          3D
Dolichodial
 26 26  0  0  0  0  0  0  0  0999 V2000
    2.2139   -1.4994   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324   -0.2054    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881    0.6883    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    1.9407    0.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929    0.4309    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    1.2847   -1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    1.1804   -1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    0.3373   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675   -0.4392   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263   -0.5631    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056   -1.2460    1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -0.9829    2.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -1.8974   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726   -2.1564   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1925    0.2720   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396    1.0163    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077    0.8384   -1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887    2.3265   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211    0.6086   -2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565    2.1921   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7517    1.0146    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840   -0.4741   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471   -1.4919   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622    0.0809    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446   -1.2938   -0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900   -1.9622    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 10  5  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
M  END
Download

PDB for HMDB0251578 (Dolichodial)

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.971   3.157   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.147  -1.375   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.052  -2.621   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
Download

3D PDB for HMDB0251578 (Dolichodial)

COMPND    HMDB0251578
HETATM    1  C1  UNL     1       2.214  -1.499  -0.032  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.032  -0.205   0.037  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.188   0.688   0.030  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.086   1.941   0.094  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.693   0.431   0.124  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.377   1.285  -1.077  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.140   1.180  -1.277  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.637   0.337  -0.133  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.868  -0.439  -0.445  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.426  -0.563   0.124  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.606  -1.246   1.419  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.141  -0.983   2.348  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.199  -1.897  -0.092  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.373  -2.156  -0.027  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.193   0.272  -0.032  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.640   1.016   1.064  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.908   0.838  -1.956  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.689   2.327  -0.891  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.321   0.609  -2.209  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.556   2.192  -1.292  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.752   1.015   0.747  1.00  0.00           H  
HETATM   22  H10 UNL     1      -3.084  -0.474  -1.544  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.847  -1.492  -0.113  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.762   0.081   0.005  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.345  -1.294  -0.711  1.00  0.00           H  
HETATM   26  H14 UNL     1      -1.390  -1.962   1.520  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3    5
CONECT    3    4    4   15
CONECT    5    6   10   16
CONECT    6    7   17   18
CONECT    7    8   19   20
CONECT    8    9   10   21
CONECT    9   22   23   24
CONECT   10   11   25
CONECT   11   12   12   26
END
Download

SMILES for HMDB0251578 (Dolichodial)

CC1CCC(C1C=O)C(=C)C=O
Download

INCHI for HMDB0251578 (Dolichodial)

InChI=1S/C10H14O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-7,9-10H,2-4H2,1H3
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H14O2
Average Molecular Weight166.22
Monoisotopic Molecular Weight166.099379691
IUPAC Name2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentane-1-carbaldehyde
Traditional Name2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentane-1-carbaldehyde
CAS Registry NumberNot Available
SMILES
CC1CCC(C1C=O)C(=C)C=O
InChI Identifier
InChI=1S/C10H14O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-7,9-10H,2-4H2,1H3
InChI KeyBORBLDJNKYHVJP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMonocyclic monoterpenoids
Alternative Parents
Substituents
  • Monocyclic monoterpenoid
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.47ALOGPS
logP1.28ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)18.49ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.14 m³·mol⁻¹ChemAxon
Polarizability18.17 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+141.43530932474
DeepCCS[M-H]-137.73530932474
DeepCCS[M-2H]-175.25430932474
DeepCCS[M+Na]+150.68330932474
AllCCS[M+H]+136.832859911
AllCCS[M+H-H2O]+132.632859911
AllCCS[M+NH4]+140.832859911
AllCCS[M+Na]+141.932859911
AllCCS[M-H]-138.132859911
AllCCS[M+Na-2H]-139.332859911
AllCCS[M+HCOO]-140.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DolichodialCC1CCC(C1C=O)C(=C)C=O1867.8Standard polar33892256
DolichodialCC1CCC(C1C=O)C(=C)C=O1241.3Standard non polar33892256
DolichodialCC1CCC(C1C=O)C(=C)C=O1306.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dolichodial,1TMS,isomer #1C=C(C=O)C1CCC(C)C1=CO[Si](C)(C)C1505.0Semi standard non polar33892256
Dolichodial,1TMS,isomer #1C=C(C=O)C1CCC(C)C1=CO[Si](C)(C)C1355.9Standard non polar33892256
Dolichodial,1TMS,isomer #1C=C(C=O)C1CCC(C)C1=CO[Si](C)(C)C1695.9Standard polar33892256
Dolichodial,1TBDMS,isomer #1C=C(C=O)C1CCC(C)C1=CO[Si](C)(C)C(C)(C)C1749.1Semi standard non polar33892256
Dolichodial,1TBDMS,isomer #1C=C(C=O)C1CCC(C)C1=CO[Si](C)(C)C(C)(C)C1577.3Standard non polar33892256
Dolichodial,1TBDMS,isomer #1C=C(C=O)C1CCC(C)C1=CO[Si](C)(C)C(C)(C)C1869.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dolichodial GC-MS (Non-derivatized) - 70eV, Positivesplash10-052r-7900000000-18be291f4f7101d80d212021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dolichodial GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dolichodial 10V, Positive-QTOFsplash10-001i-9600000000-ea7adb8fa100567029512021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dolichodial 20V, Positive-QTOFsplash10-0540-9200000000-5d534d37378dababa3402021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dolichodial 40V, Positive-QTOFsplash10-055u-9100000000-f0b8fcc16ca1b52bcfef2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dolichodial 10V, Negative-QTOFsplash10-014j-0900000000-a1aafbed233e8e3b3d622021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dolichodial 20V, Negative-QTOFsplash10-0a4i-0900000000-aeff391710a8c7b4f9cf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dolichodial 40V, Negative-QTOFsplash10-0a4i-2900000000-f5356b04f33d72e773612021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound534263
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]