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Showing metabocard for Atractylodin (HMDB0248710)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 02:09:17 UTC
Update Date2021-09-26 22:59:09 UTC
HMDB IDHMDB0248710
Secondary Accession NumbersNone
Metabolite Identification
Common NameAtractylodin
Description2-(nona-1,7-dien-3,5-diyn-1-yl)furan belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Based on a literature review very few articles have been published on 2-(nona-1,7-dien-3,5-diyn-1-yl)furan. This compound has been identified in human blood as reported by (PMID: 31557052 ). Atractylodin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Atractylodin 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0248710 (Atractylodin)


  Mrv1533004171503032D          

 14 14  0  0  0  0            999 V2000
   -0.8612    7.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    6.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    6.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   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
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
Download

3D MOL for HMDB0248710 (Atractylodin)

HMDB0248710
     RDKit          3D
Atractylodin
 24 24  0  0  0  0  0  0  0  0999 V2000
    2.2234   -1.9504    4.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721   -1.2689    3.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952   -0.2610    3.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679    0.3930    2.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259    0.9560    1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912    1.6261    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    2.2198   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913    2.9431   -1.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356    2.4668   -2.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890    1.0893   -3.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136   -0.0316   -2.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896   -1.1199   -3.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513   -0.5997   -4.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3686    0.6973   -4.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819   -2.5734    4.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -2.5616    5.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370   -1.1370    5.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -1.5775    3.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554    0.0515    3.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197    4.0566   -1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712    3.2072   -3.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -0.1562   -1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529   -2.1671   -2.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546   -1.1778   -5.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  8 20  1  0
  9 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
M  END
Download

3D SDF for HMDB0248710 (Atractylodin)


  Mrv1533004171503032D          

 14 14  0  0  0  0            999 V2000
   -0.8612    7.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    6.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    6.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   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
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248710

> <DATABASE_NAME>
hmdb

> <SMILES>
CC=CC#CC#CC=CC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h2-3,8-12H,1H3

> <INCHI_KEY>
GRBKWAXRYIITKG-UHFFFAOYSA-N

> <FORMULA>
C13H10O

> <MOLECULAR_WEIGHT>
182.222

> <EXACT_MASS>
182.073164942

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.906799146006442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(nona-1,7-dien-3,5-diyn-1-yl)furan

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
3.6317331853333332

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8702618571209686

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
61.25410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(nona-1,7-dien-3,5-diyn-1-yl)furan

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0248710 (Atractylodin)

HMDB0248710
     RDKit          3D
Atractylodin
 24 24  0  0  0  0  0  0  0  0999 V2000
    2.2234   -1.9504    4.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721   -1.2689    3.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952   -0.2610    3.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679    0.3930    2.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259    0.9560    1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912    1.6261    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    2.2198   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913    2.9431   -1.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356    2.4668   -2.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890    1.0893   -3.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136   -0.0316   -2.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896   -1.1199   -3.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513   -0.5997   -4.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3686    0.6973   -4.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819   -2.5734    4.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -2.5616    5.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370   -1.1370    5.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -1.5775    3.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554    0.0515    3.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197    4.0566   -1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712    3.2072   -3.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -0.1562   -1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529   -2.1671   -2.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546   -1.1778   -5.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  8 20  1  0
  9 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
M  END
Download

PDB for HMDB0248710 (Atractylodin)

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -1.608  14.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.608  12.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.274  12.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.274  10.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.274   9.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.274   7.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0248710 (Atractylodin)

COMPND    HMDB0248710
HETATM    1  C1  UNL     1       2.223  -1.950   4.940  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.572  -1.269   3.785  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.195  -0.261   3.221  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.568   0.393   2.112  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.026   0.956   1.185  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.391   1.626   0.115  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.165   2.220  -0.804  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.791   2.943  -1.839  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.436   2.467  -2.847  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.689   1.089  -3.185  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.314  -0.032  -2.531  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.790  -1.120  -3.240  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.451  -0.600  -4.323  1.00  0.00           C  
HETATM   14  O1  UNL     1      -2.369   0.697  -4.253  1.00  0.00           O  
HETATM   15  H1  UNL     1       3.082  -2.573   4.621  1.00  0.00           H  
HETATM   16  H2  UNL     1       1.499  -2.562   5.511  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.637  -1.137   5.594  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.609  -1.577   3.402  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.155   0.051   3.600  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.720   4.057  -1.778  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.871   3.207  -3.579  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.756  -0.156  -1.634  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.653  -2.167  -2.971  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.955  -1.178  -5.100  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3   18
CONECT    3    4   19
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7    7    7
CONECT    7    8
CONECT    8    9    9   20
CONECT    9   10   21
CONECT   10   11   11   14
CONECT   11   12   22
CONECT   12   13   13   23
CONECT   13   14   24
END
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SMILES for HMDB0248710 (Atractylodin)

CC=CC#CC#CC=CC1=CC=CO1
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INCHI for HMDB0248710 (Atractylodin)

InChI=1S/C13H10O/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h2-3,8-12H,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC13H10O
Average Molecular Weight182.222
Monoisotopic Molecular Weight182.073164942
IUPAC Name2-(nona-1,7-dien-3,5-diyn-1-yl)furan
Traditional Name2-(nona-1,7-dien-3,5-diyn-1-yl)furan
CAS Registry NumberNot Available
SMILES
CC=CC#CC#CC=CC1=CC=CO1
InChI Identifier
InChI=1S/C13H10O/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h2-3,8-12H,1H3
InChI KeyGRBKWAXRYIITKG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP4.65ALOGPS
logP3.63ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity61.25 m³·mol⁻¹ChemAxon
Polarizability21.91 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]+138.0630932474
DeepCCS[M-H]-135.57330932474
DeepCCS[M-2H]-171.25630932474
DeepCCS[M+Na]+146.19930932474
AllCCS[M+H]+138.132859911
AllCCS[M+H-H2O]+133.832859911
AllCCS[M+NH4]+142.132859911
AllCCS[M+Na]+143.232859911
AllCCS[M-H]-139.832859911
AllCCS[M+Na-2H]-140.132859911
AllCCS[M+HCOO]-140.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AtractylodinCC=CC#CC#CC=CC1=CC=CO12592.7Standard polar33892256
AtractylodinCC=CC#CC#CC=CC1=CC=CO11733.1Standard non polar33892256
AtractylodinCC=CC#CC#CC=CC1=CC=CO11705.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Atractylodin GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-5900000000-e838b9011dc51f1f30e12021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Atractylodin 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 - Atractylodin 10V, Positive-QTOFsplash10-001i-1900000000-a2d8b1e910920be6f9ce2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Atractylodin 20V, Positive-QTOFsplash10-05a9-9600000000-6d31523901dc3a44f0e02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Atractylodin 40V, Positive-QTOFsplash10-024r-9400000000-f46c920a7c95a1c2b4712021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Atractylodin 10V, Negative-QTOFsplash10-001i-0900000000-407346717e997794db8a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Atractylodin 20V, Negative-QTOFsplash10-001i-2900000000-b620a9d1f2992e33c11a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Atractylodin 40V, Negative-QTOFsplash10-03di-9700000000-83b4c04750e8099b73e92021-10-12Wishart 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 Compound171429
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 ]