Hmdb loader

Showing metabocard for Alloocimene I (HMDB0302253)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:20:36 UTC
Update Date2021-09-23 16:20:36 UTC
HMDB IDHMDB0302253
Secondary Accession NumbersNone
Metabolite Identification
Common NameAlloocimene I
DescriptionAlloocimene i, also known as alloocimene, (e,z)-isomer, is a member of the class of compounds known as acyclic monoterpenoids. Acyclic monoterpenoids are monoterpenes that do not contain a cycle. Thus, alloocimene i is considered to be a hydrocarbon lipid molecule. Alloocimene i can be found in wild celery, which makes alloocimene i a potential biomarker for the consumption of this food product.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302253 (Alloocimene I)


  Mrv1533007301516512D          

 13 12  0  0  0  0            999 V2000
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    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
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302253 (Alloocimene I)

HMDB0302253
     RDKit          3D
Alloocimene I
 26 25  0  0  0  0  0  0  0  0999 V2000
    4.3802   -0.1132    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239   -0.8379    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978   -0.1859    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091    1.2476   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   -0.8700    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4469   -0.2077    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -0.9095    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -0.2520   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059    1.2138   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1818   -0.9007   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6808    0.1349   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937   -0.7697    0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211    0.8018    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188   -1.9069    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742    1.7218    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    1.5215   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9516    1.7443   -0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140   -1.9442    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765    0.8614   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680   -1.9873    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887    1.6605    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7848    1.6299   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659    1.5207   -1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751   -1.9114   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5742   -0.9121    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8953   -0.3497   -0.8008 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for HMDB0302253 (Alloocimene I)


  Mrv1533007301516512D          

 13 12  0  0  0  0            999 V2000
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    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
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302253

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(C=C(C)C)=C(\[H])/C(/C)=C(\[H])C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5+

> <INCHI_KEY>
GQVMHMFBVWSSPF-SOYUKNQTSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.238

> <EXACT_MASS>
136.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.13872012935839

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,6E)-2,6-dimethylocta-2,4,6-triene

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
3.421232796

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
50.52400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethyl-octa-2,4,6-triene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302253 (Alloocimene I)

HMDB0302253
     RDKit          3D
Alloocimene I
 26 25  0  0  0  0  0  0  0  0999 V2000
    4.3802   -0.1132    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239   -0.8379    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978   -0.1859    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091    1.2476   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   -0.8700    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4469   -0.2077    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -0.9095    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -0.2520   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059    1.2138   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1818   -0.9007   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6808    0.1349   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937   -0.7697    0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211    0.8018    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188   -1.9069    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742    1.7218    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    1.5215   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9516    1.7443   -0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140   -1.9442    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765    0.8614   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680   -1.9873    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887    1.6605    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7848    1.6299   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659    1.5207   -1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751   -1.9114   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5742   -0.9121    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8953   -0.3497   -0.8008 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

PDB for HMDB0302253 (Alloocimene I)

HEADER    PROTEIN                                 30-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-15         0                                  
HETATM    1  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       6.930   1.334   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       1.540   2.667   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       4.620   0.000   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5    1   10   11                                                  
CONECT    6    7    8   12                                                  
CONECT    7    6    9                                                       
CONECT    8    6   10   13                                                  
CONECT    9    2    3    7                                                  
CONECT   10    4    5    8                                                  
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    8                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
Download

3D PDB for HMDB0302253 (Alloocimene I)

COMPND    HMDB0302253
HETATM    1  C1  UNL     1       4.380  -0.113   0.288  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.124  -0.838   0.305  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.998  -0.186   0.151  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.009   1.248  -0.035  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.687  -0.870   0.159  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.447  -0.208   0.003  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.722  -0.910   0.015  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.845  -0.252  -0.139  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.806   1.214  -0.327  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.182  -0.901  -0.138  1.00  0.00           C  
HETATM   11  H1  UNL     1       4.681   0.135  -0.772  1.00  0.00           H  
HETATM   12  H2  UNL     1       5.194  -0.770   0.661  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.421   0.802   0.896  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.119  -1.907   0.443  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.474   1.722   0.826  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.378   1.521  -0.931  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.952   1.744  -0.154  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.614  -1.944   0.293  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.376   0.861  -0.131  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.768  -1.987   0.152  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.489   1.660   0.648  1.00  0.00           H  
HETATM   22  H12 UNL     1      -3.785   1.630  -0.641  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.066   1.521  -1.099  1.00  0.00           H  
HETATM   24  H14 UNL     1      -4.075  -1.911  -0.574  1.00  0.00           H  
HETATM   25  H15 UNL     1      -4.574  -0.912   0.901  1.00  0.00           H  
HETATM   26  H16 UNL     1      -4.895  -0.350  -0.801  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3   14
CONECT    3    4    5
CONECT    4   15   16   17
CONECT    5    6    6   18
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9   10
CONECT    9   21   22   23
CONECT   10   24   25   26
END
Download

SMILES for HMDB0302253 (Alloocimene I)

[H]\C(C=C(C)C)=C(\[H])/C(/C)=C(\[H])C
Download

INCHI for HMDB0302253 (Alloocimene I)

InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5+
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
(4E,6E)-Allo-ocimeneChEBI
(4E,6E)-AllocimeneChEBI
(4E,6E)-AlloocimeneChEBI
(e,e)-2,6-Dimethyl-2,4,6-octatrieneChEBI
trans,trans-Allo-ocimeneChEBI
trans,trans-AlloocimeneChEBI
trans-Allo-ocimeneChEBI
trans-AlloocimeneChEBI
AlloocimeneMeSH
Alloocimene, (e,Z)-isomerMeSH
Alloocimene, (Z,Z)-isomerMeSH
Alloocimene, (e,e)-isomerMeSH
Allo-ocimeneMeSH
Chemical FormulaC10H16
Average Molecular Weight136.238
Monoisotopic Molecular Weight136.125200515
IUPAC Name(4E,6E)-2,6-dimethylocta-2,4,6-triene
Traditional Name2,6-dimethyl-octa-2,4,6-triene
CAS Registry NumberNot Available
SMILES
[H]\C(C=C(C)C)=C(\[H])/C(/C)=C(\[H])C
InChI Identifier
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5+
InChI KeyGQVMHMFBVWSSPF-SOYUKNQTSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Branched unsaturated hydrocarbon
  • Alkatriene
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Acyclic olefin
  • Hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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
logP4.36ALOGPS
logP3.42ChemAxon
logS-2.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity50.52 m³·mol⁻¹ChemAxon
Polarizability18.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+129.2232859911
AllCCS[M+H-H2O]+124.94332859911
AllCCS[M+Na]+134.35932859911
AllCCS[M+NH4]+133.20832859911
AllCCS[M-H]-128.45632859911
AllCCS[M+Na-2H]-130.63732859911
AllCCS[M+HCOO]-133.09632859911
DeepCCS[M+H]+152.44330932474
DeepCCS[M-H]-150.08530932474
DeepCCS[M-2H]-183.22330932474
DeepCCS[M+Na]+158.53630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alloocimene I 10V, Positive-QTOFsplash10-000i-3900000000-568bf0e6523964538a2c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alloocimene I 20V, Positive-QTOFsplash10-00kr-9400000000-95598295eb99b04c65be2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alloocimene I 40V, Positive-QTOFsplash10-0uxr-9000000000-590049ddc8eb5a35bf5f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alloocimene I 10V, Negative-QTOFsplash10-000i-0900000000-a4739c0d05c12a3bc3ab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alloocimene I 20V, Negative-QTOFsplash10-000i-1900000000-78a25bb797b370a39f8f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alloocimene I 40V, Negative-QTOFsplash10-014i-9600000000-9928cbbb5fa1200f4f552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alloocimene I 10V, Positive-QTOFsplash10-05o1-9100000000-7bb8a88b84962d9d65d22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alloocimene I 20V, Positive-QTOFsplash10-05ru-9000000000-fb5482adb5e596aed4b42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alloocimene I 40V, Positive-QTOFsplash10-00or-9000000000-2a5769cf46fb355636292021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alloocimene I 10V, Negative-QTOFsplash10-000i-0900000000-56613e6393601de760232021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alloocimene I 20V, Negative-QTOFsplash10-0a4i-2900000000-d5d6098c6f939781852f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alloocimene I 40V, Negative-QTOFsplash10-014i-9000000000-7f87da1be5a85550a4342021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003902
KNApSAcK IDC00048310
Chemspider ID4520017
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID141222
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1020231
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available