Hmdb loader

Showing metabocard for Splitomicin (HMDB0258435)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 19:59:31 UTC
Update Date2022-11-23 22:29:19 UTC
HMDB IDHMDB0258435
Secondary Accession NumbersNone
Metabolite Identification
Common NameSplitomicin
DescriptionSplitomicin belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. Based on a literature review a significant number of articles have been published on Splitomicin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Splitomicin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Splitomicin 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 HMDB0258435 (Splitomicin)

  Mrv1652309112121592D          

 15 17  0  0  0  0            999 V2000
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0258435 (Splitomicin)

HMDB0258435
     RDKit          3D
splitomicin
 25 27  0  0  0  0  0  0  0  0999 V2000
    4.3206    1.0999    1.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399    0.8984    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735   -0.3025   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -0.9411    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602    0.0481    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111    1.3525    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1137    2.3122    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144    1.9270    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004    0.6187   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897    0.2164   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -1.0811   -0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2953   -2.0009   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9916   -1.5928   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689   -0.2974   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868    1.7819    0.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846   -1.0449    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161    0.0035   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202   -1.6584    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390   -1.5373   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403    3.3310    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403    2.6293    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085    0.9346   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579   -1.3342   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479   -3.0246   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375   -2.3382   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6 15  1  0
 15  2  1  0
 14  5  1  0
 14  9  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  7 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

3D SDF for HMDB0258435 (Splitomicin)

  Mrv1652309112121592D          

 15 17  0  0  0  0            999 V2000
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258435

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1CCC2=C(O1)C=CC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O2/c14-13-8-6-11-10-4-2-1-3-9(10)5-7-12(11)15-13/h1-5,7H,6,8H2

> <INCHI_KEY>
ISFPDBUKMJDAJH-UHFFFAOYSA-N

> <FORMULA>
C13H10O2

> <MOLECULAR_WEIGHT>
198.221

> <EXACT_MASS>
198.068079562

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.91931754403243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1H,2H,3H-naphtho[2,1-b]pyran-3-one

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.8756462156666664

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.184985572654348

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.9055

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H,2H-naphtho[2,1-b]pyran-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0258435 (Splitomicin)

HMDB0258435
     RDKit          3D
splitomicin
 25 27  0  0  0  0  0  0  0  0999 V2000
    4.3206    1.0999    1.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399    0.8984    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735   -0.3025   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -0.9411    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602    0.0481    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111    1.3525    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1137    2.3122    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144    1.9270    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004    0.6187   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897    0.2164   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -1.0811   -0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2953   -2.0009   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9916   -1.5928   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689   -0.2974   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868    1.7819    0.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846   -1.0449    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161    0.0035   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202   -1.6584    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390   -1.5373   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403    3.3310    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403    2.6293    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085    0.9346   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579   -1.3342   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479   -3.0246   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375   -2.3382   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6 15  1  0
 15  2  1  0
 14  5  1  0
 14  9  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  7 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

PDB for HMDB0258435 (Splitomicin)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.034   0.770   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       6.724   2.104   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    1    8                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14    6                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END
Download

3D PDB for HMDB0258435 (Splitomicin)

COMPND    HMDB0258435
HETATM    1  O1  UNL     1       4.321   1.100   1.369  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.240   0.898   0.711  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.074  -0.303  -0.136  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.695  -0.941   0.089  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.660   0.048   0.175  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.911   1.352   0.492  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.114   2.312   0.562  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.414   1.927   0.303  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.700   0.619  -0.019  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.990   0.216  -0.276  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.321  -1.081  -0.599  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.295  -2.001  -0.660  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.992  -1.593  -0.399  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.669  -0.297  -0.079  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.187   1.782   0.759  1.00  0.00           O  
HETATM   16  H1  UNL     1       3.885  -1.045   0.094  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.216   0.004  -1.178  1.00  0.00           H  
HETATM   18  H3  UNL     1       1.820  -1.658   0.886  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.539  -1.537  -0.864  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.140   3.331   0.817  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.240   2.629   0.344  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.809   0.935  -0.231  1.00  0.00           H  
HETATM   23  H8  UNL     1      -4.358  -1.334  -0.791  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.548  -3.025  -0.912  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.238  -2.338  -0.454  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6    6   14
CONECT    6    7   15
CONECT    7    8    8   20
CONECT    8    9   21
CONECT    9   10   10   14
CONECT   10   11   22
CONECT   11   12   12   23
CONECT   12   13   24
CONECT   13   14   14   25
END
Download

SMILES for HMDB0258435 (Splitomicin)

O=C1CCC2=C(O1)C=CC1=CC=CC=C21
Download

INCHI for HMDB0258435 (Splitomicin)

InChI=1S/C13H10O2/c14-13-8-6-11-10-4-2-1-3-9(10)5-7-12(11)15-13/h1-5,7H,6,8H2
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2-Dihydro-3H-naphtho[2,1-b]-pyran-3-oneChEBI
Chemical FormulaC13H10O2
Average Molecular Weight198.221
Monoisotopic Molecular Weight198.068079562
IUPAC Name1H,2H,3H-naphtho[2,1-b]pyran-3-one
Traditional Name1H,2H-naphtho[2,1-b]pyran-3-one
CAS Registry NumberNot Available
SMILES
O=C1CCC2=C(O1)C=CC1=CC=CC=C21
InChI Identifier
InChI=1S/C13H10O2/c14-13-8-6-11-10-4-2-1-3-9(10)5-7-12(11)15-13/h1-5,7H,6,8H2
InChI KeyISFPDBUKMJDAJH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthopyrans
Sub ClassNaphthopyranones
Direct ParentNaphthopyranones
Alternative Parents
Substituents
  • Naphthopyranone
  • 3,4-dihydrocoumarin
  • Chromane
  • Benzopyran
  • Naphthalene
  • 1-benzopyran
  • Pyran
  • Benzenoid
  • Lactone
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Oxacycle
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-173.0930932474
DeepCCS[M+Na]+148.62930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
splitomicinO=C1CCC2=C(O1)C=CC1=CC=CC=C213299.4Standard polar33892256
splitomicinO=C1CCC2=C(O1)C=CC1=CC=CC=C211913.2Standard non polar33892256
splitomicinO=C1CCC2=C(O1)C=CC1=CC=CC=C211998.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Splitomicin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fka-0900000000-7edf9bdc3dd3f8a10b002021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Splitomicin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5079
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5269
PDB IDNot Available
ChEBI ID75272
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 ]