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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:29:40 UTC

Update Date

2021-09-26 22:52:00 UTC

HMDB ID

HMDB0244329

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-

Description

ACMC-1BOIL belongs to the class of organic compounds known as pyrazolones. Pyrazolones are compounds containing a pyrazole ring which bears a ketone. Based on a literature review very few articles have been published on ACMC-1BOIL. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5h-indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo- 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

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


  Mrv1652309102123292D          

 16 17  0  0  0  0            999 V2000
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8179   -0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551    0.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052   -0.7572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433   -1.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145   -1.1610    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  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244329

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1(CCC2=C(C1)C(=O)NN2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O5/c12-6-4-3-9(7(13)14,8(15)16)2-1-5(4)10-11-6/h1-3H2,(H,13,14)(H,15,16)(H2,10,11,12)

> <INCHI_KEY>
JGVHSSOIVVLKHG-UHFFFAOYSA-N

> <FORMULA>
C9H10N2O5

> <MOLECULAR_WEIGHT>
226.188

> <EXACT_MASS>
226.05897143

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.231876639138164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxo-2,3,4,5,6,7-hexahydro-1H-indazole-5,5-dicarboxylic acid

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-0.7353896940000001

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.051276689359223

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4757908960029518

> <JCHEM_PKA_STRONGEST_BASIC>
-1.666444803508102

> <JCHEM_POLAR_SURFACE_AREA>
115.73

> <JCHEM_REFRACTIVITY>
61.598700000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxo-2,4,6,7-tetrahydro-1H-indazole-5,5-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       2.417   0.770   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.846  -1.941   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.993  -0.054   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.809   1.252   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.716  -1.413   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.270  -1.306   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.547  -2.666   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       9.547  -2.167   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   11   14                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5   10                                                  
CONECT   10    9                                                            
CONECT   11    3   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    3   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0244329
HETATM    1  O1  UNL     1      -1.298   2.455  -0.006  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.515   1.334  -0.536  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.073   1.197  -1.797  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.161   0.075   0.216  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.445  -0.665   0.365  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.880  -0.927   1.493  1.00  0.00           O  
HETATM    7  O4  UNL     1      -3.162  -1.064  -0.778  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.614   0.412   1.531  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.818   0.067   1.786  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.652  -0.040   0.601  1.00  0.00           C  
HETATM   11  N1  UNL     1       2.956   0.180   0.384  1.00  0.00           N  
HETATM   12  N2  UNL     1       3.273  -0.052  -0.874  1.00  0.00           N  
HETATM   13  C7  UNL     1       2.148  -0.436  -1.508  1.00  0.00           C  
HETATM   14  O5  UNL     1       2.079  -0.742  -2.743  1.00  0.00           O  
HETATM   15  C8  UNL     1       1.133  -0.433  -0.607  1.00  0.00           C  
HETATM   16  C9  UNL     1      -0.300  -0.750  -0.687  1.00  0.00           C  
HETATM   17  H1  UNL     1      -2.480   2.034  -2.236  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.161  -2.061  -1.012  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.213  -0.086   2.352  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.736   1.501   1.733  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.276   0.808   2.478  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.886  -0.915   2.340  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.654   0.493   1.094  1.00  0.00           H  
HETATM   24  H8  UNL     1       4.222   0.036  -1.338  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.414  -1.845  -0.518  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.645  -0.576  -1.734  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   17
CONECT    4    5    8   16
CONECT    5    6    6    7
CONECT    7   18
CONECT    8    9   19   20
CONECT    9   10   21   22
CONECT   10   11   15   15
CONECT   11   12   23
CONECT   12   13   24
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   25   26
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₁₀N₂O₅

Average Molecular Weight

226.188

Monoisotopic Molecular Weight

226.05897143

IUPAC Name

3-oxo-2,3,4,5,6,7-hexahydro-1H-indazole-5,5-dicarboxylic acid

Traditional Name

3-oxo-2,4,6,7-tetrahydro-1H-indazole-5,5-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1(CCC2=C(C1)C(=O)NN2)C(O)=O

InChI Identifier

InChI=1S/C9H10N2O5/c12-6-4-3-9(7(13)14,8(15)16)2-1-5(4)10-11-6/h1-3H2,(H,13,14)(H,15,16)(H2,10,11,12)

InChI Key

JGVHSSOIVVLKHG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrazolones. Pyrazolones are compounds containing a pyrazole ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolines

Sub Class

Pyrazolines

Direct Parent

Pyrazolones

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Pyrazolinone
Azole
Pyrazole
Vinylogous amide
Heteroaromatic compound
Lactam
Carboxylic acid
Azacycle
Carboxylic acid derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1	ALOGPS
logP	-0.74	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	2.48	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.73 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	61.6 m³·mol⁻¹	ChemAxon
Polarizability	20.23 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	149.437	30932474
DeepCCS	[M-H]-	147.041	30932474
DeepCCS	[M-2H]-	180.184	30932474
DeepCCS	[M+Na]+	155.478	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-	OC(=O)C1(CCC2=C(C1)C(=O)NN2)C(O)=O	3142.8	Standard polar	33892256
5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-	OC(=O)C1(CCC2=C(C1)C(=O)NN2)C(O)=O	1563.1	Standard non polar	33892256
5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-	OC(=O)C1(CCC2=C(C1)C(=O)NN2)C(O)=O	2579.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1(C(=O)O[Si](C)(C)C)CCC2=C(C1)C(=O)[NH]N2[Si](C)(C)C	2233.1	Semi standard non polar	33892256
5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1(C(=O)O[Si](C)(C)C)CCC2=C(C1)C(=O)[NH]N2[Si](C)(C)C	2228.5	Standard non polar	33892256
5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1(C(=O)O[Si](C)(C)C)CCC2=C(C1)C(=O)[NH]N2[Si](C)(C)C	2819.2	Standard polar	33892256
5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1(C(=O)O[Si](C)(C)C)CCC2=C(C1)C(=O)N([Si](C)(C)C)[NH]2	2228.9	Semi standard non polar	33892256
5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1(C(=O)O[Si](C)(C)C)CCC2=C(C1)C(=O)N([Si](C)(C)C)[NH]2	2219.3	Standard non polar	33892256
5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1(C(=O)O[Si](C)(C)C)CCC2=C(C1)C(=O)N([Si](C)(C)C)[NH]2	2855.6	Standard polar	33892256
5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1(C(=O)O)CCC2=C(C1)C(=O)N([Si](C)(C)C)N2[Si](C)(C)C	2270.9	Semi standard non polar	33892256
5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1(C(=O)O)CCC2=C(C1)C(=O)N([Si](C)(C)C)N2[Si](C)(C)C	2273.0	Standard non polar	33892256
5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1(C(=O)O)CCC2=C(C1)C(=O)N([Si](C)(C)C)N2[Si](C)(C)C	2849.2	Standard polar	33892256
5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1(C(=O)O[Si](C)(C)C)CCC2=C(C1)C(=O)N([Si](C)(C)C)N2[Si](C)(C)C	2309.3	Semi standard non polar	33892256
5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1(C(=O)O[Si](C)(C)C)CCC2=C(C1)C(=O)N([Si](C)(C)C)N2[Si](C)(C)C	2344.1	Standard non polar	33892256
5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1(C(=O)O[Si](C)(C)C)CCC2=C(C1)C(=O)N([Si](C)(C)C)N2[Si](C)(C)C	2545.0	Standard polar	33892256
5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2=C(C1)C(=O)[NH]N2[Si](C)(C)C(C)(C)C	2875.0	Semi standard non polar	33892256
5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2=C(C1)C(=O)[NH]N2[Si](C)(C)C(C)(C)C	2922.5	Standard non polar	33892256
5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2=C(C1)C(=O)[NH]N2[Si](C)(C)C(C)(C)C	2979.7	Standard polar	33892256
5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2=C(C1)C(=O)N([Si](C)(C)C(C)(C)C)[NH]2	2874.2	Semi standard non polar	33892256
5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2=C(C1)C(=O)N([Si](C)(C)C(C)(C)C)[NH]2	2902.5	Standard non polar	33892256
5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2=C(C1)C(=O)N([Si](C)(C)C(C)(C)C)[NH]2	2995.0	Standard polar	33892256
5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1(C(=O)O)CCC2=C(C1)C(=O)N([Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	2901.7	Semi standard non polar	33892256
5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1(C(=O)O)CCC2=C(C1)C(=O)N([Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	2902.3	Standard non polar	33892256
5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1(C(=O)O)CCC2=C(C1)C(=O)N([Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	2998.2	Standard polar	33892256
5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2=C(C1)C(=O)N([Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	3061.2	Semi standard non polar	33892256
5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2=C(C1)C(=O)N([Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	3110.1	Standard non polar	33892256
5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2=C(C1)C(=O)N([Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	2882.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bu0-2920000000-aa3de362210fea55fb4c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo- GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo- GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo- GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo- GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo- GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo- GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo- GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo- GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo- GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo- GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo- 10V, Positive-QTOF	splash10-004i-0190000000-cf39b0b8d6b69746096b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo- 20V, Positive-QTOF	splash10-000i-1900000000-dadd3eb35c8d5e2f0017	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo- 40V, Positive-QTOF	splash10-014i-8900000000-f12a4b354d7b5c7dff28	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo- 10V, Negative-QTOF	splash10-06vi-0390000000-3a0232b43cdf56a012d5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo- 20V, Negative-QTOF	splash10-005i-0940000000-9e92372dc13badfd9f6a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo- 40V, Negative-QTOF	splash10-0006-9800000000-4cc3a3e01640e3f2d64e	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

19982477

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21121227

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for 5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo- (HMDB0244329)

MOL for HMDB0244329 (5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-)

3D MOL for HMDB0244329 (5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-)

3D SDF for HMDB0244329 (5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-)

3D-SDF for HMDB0244329 (5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-)

PDB for HMDB0244329 (5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-)

3D PDB for HMDB0244329 (5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-)

SMILES for HMDB0244329 (5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-)

INCHI for HMDB0244329 (5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-)

Structure for HMDB0244329 (5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-)

3D Structure for HMDB0244329 (5H-Indazole-5,5-dicarboxylicacid, 1,2,3,4,6,7-hexahydro-3-oxo-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra