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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:03:55 UTC

Update Date

2022-03-07 02:53:40 UTC

HMDB ID

HMDB0033349

Secondary Accession Numbers

HMDB33349

Metabolite Identification

Common Name

Casimiroin

Description

Casimiroin belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. Casimiroin has been detected, but not quantified in, pomes. This could make casimiroin a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Casimiroin.

Structure

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

XM5
  Mrv0541 02241214172D          

 17 19  0  0  0  0            999 V2000
   -1.7845    1.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499    1.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253    1.0277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354    1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907    0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339    0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697   -0.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303    0.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    0.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461   -1.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807   -0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053   -0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399    0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953   -1.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607   -1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  5  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033349

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=O)N(C)C2=C1C=CC1=C2OCO1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3

> <INCHI_KEY>
DPXXJCMMMXZVSW-UHFFFAOYSA-N

> <FORMULA>
C12H11NO4

> <MOLECULAR_WEIGHT>
233.22

> <EXACT_MASS>
233.068807845

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.030425343517866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-9-methyl-2H,8H,9H-[1,3]dioxolo[4,5-h]quinolin-8-one

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
0.44372236833333356

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9387374816841167

> <JCHEM_POLAR_SURFACE_AREA>
48

> <JCHEM_REFRACTIVITY>
60.8055

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
casimiroin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: XM5                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -3.331   3.179   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.520   1.870   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.981   1.918   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.253   3.275   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.169   0.609   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.370   0.657   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.181  -0.652   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.677  -0.284   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.790   1.251   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.364   1.833   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.453  -2.009   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.086  -2.057   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.897  -0.748   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.437  -0.796   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.248   0.513   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.165  -2.153   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.353  -3.462   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    5    4                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    6    9                                                       
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13    5   12   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15    2   14                                                       
CONECT   16   14   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0033349
HETATM    1  C1  UNL     1       4.294   0.401   0.242  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.976   0.833   0.083  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.870  -0.005   0.067  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.980  -1.373   0.210  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.812  -2.108   0.179  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.918  -3.353   0.310  1.00  0.00           O  
HETATM    7  N1  UNL     1      -0.389  -1.530   0.016  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.583  -2.345  -0.010  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.494  -0.199  -0.123  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.714   0.431  -0.293  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.850   1.798  -0.438  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.713   2.574  -0.413  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.521   1.992  -0.247  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.639   0.604  -0.101  1.00  0.00           C  
HETATM   15  O3  UNL     1      -3.205   2.070  -0.585  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.910   0.923  -0.187  1.00  0.00           C  
HETATM   17  O4  UNL     1      -2.984  -0.151  -0.348  1.00  0.00           O  
HETATM   18  H1  UNL     1       4.513   0.408   1.346  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.499  -0.581  -0.203  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.981   1.157  -0.193  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.957  -1.804   0.339  1.00  0.00           H  
HETATM   22  H5  UNL     1      -2.095  -2.221  -1.004  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.357  -3.425   0.065  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.253  -2.056   0.825  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.824   3.637  -0.527  1.00  0.00           H  
HETATM   26  H9  UNL     1       1.414   2.587  -0.227  1.00  0.00           H  
HETATM   27  H10 UNL     1      -4.215   1.013   0.877  1.00  0.00           H  
HETATM   28  H11 UNL     1      -4.788   0.723  -0.831  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   21
CONECT    5    6    6    7
CONECT    7    8    9
CONECT    8   22   23   24
CONECT    9   10   10   14
CONECT   10   11   17
CONECT   11   12   12   15
CONECT   12   13   25
CONECT   13   14   14   26
CONECT   15   16
CONECT   16   17   27   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-Methoxy-9-methyl-(1,3)dioxolo(4,5-H)quinolin-8(9H)-one	MeSH
4-Methoxy-1-methyl-7,8-methylenedioxy-2(1H)-quinolinone	HMDB
6-Methoxy-9-methyl-1,3-dioxolo(4,5-H)quinolin-8(9H)-one	HMDB
6-Methoxy-9-methyl-1,3-dioxolo[4,5-H]quinolin-8(9H)-one, 9ci	HMDB

Chemical Formula

C₁₂H₁₁NO₄

Average Molecular Weight

233.22

Monoisotopic Molecular Weight

233.068807845

IUPAC Name

6-methoxy-9-methyl-2H,8H,9H-[1,3]dioxolo[4,5-h]quinolin-8-one

Traditional Name

casimiroin

CAS Registry Number

477-89-4

SMILES

COC1=CC(=O)N(C)C2=C1C=CC1=C2OCO1

InChI Identifier

InChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3

InChI Key

DPXXJCMMMXZVSW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Hydroquinolones

Alternative Parents

Substituents

Dihydroquinolone
Dihydroquinoline
Benzodioxole
Alkyl aryl ether
Pyridinone
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous ester
Lactam
Ether
Oxacycle
Azacycle
Acetal
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

quinolines (CHEBI:3452 )
Quinoline alkaloids (C10654 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033349)
Cytoplasm (HMDB: HMDB0033349)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033349)

Source

Exogenous

Exogenous (HMDB: HMDB0033349)

Food

Food (HMDB: HMDB0033349)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Endogenous

Plant

Plant (HMDB: HMDB0033349)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0033349)

Biological role

Nutrient (HMDB: HMDB0033349)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	202 - 203 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	10950 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.5 g/L	ALOGPS
logP	1.34	ALOGPS
logP	0.44	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	48 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	60.81 m³·mol⁻¹	ChemAxon
Polarizability	23.03 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	153.51	31661259
DarkChem	[M-H]-	152.589	31661259
DeepCCS	[M+H]+	149.466	30932474
DeepCCS	[M-H]-	147.108	30932474
DeepCCS	[M-2H]-	180.166	30932474
DeepCCS	[M+Na]+	155.56	30932474
AllCCS	[M+H]+	149.1	32859911
AllCCS	[M+H-H2O]+	145.0	32859911
AllCCS	[M+NH4]+	153.0	32859911
AllCCS	[M+Na]+	154.1	32859911
AllCCS	[M-H]-	153.1	32859911
AllCCS	[M+Na-2H]-	152.7	32859911
AllCCS	[M+HCOO]-	152.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Casimiroin	COC1=CC(=O)N(C)C2=C1C=CC1=C2OCO1	3055.4	Standard polar	33892256
Casimiroin	COC1=CC(=O)N(C)C2=C1C=CC1=C2OCO1	2010.4	Standard non polar	33892256
Casimiroin	COC1=CC(=O)N(C)C2=C1C=CC1=C2OCO1	2307.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Casimiroin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-1590000000-c70b59dc35bdf60d7e50	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Casimiroin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Casimiroin 10V, Positive-QTOF	splash10-001i-0090000000-f042b42babccdf7dfe0c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casimiroin 20V, Positive-QTOF	splash10-001i-0090000000-b6335089477b8fda1dc8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casimiroin 40V, Positive-QTOF	splash10-114l-1910000000-d8e1c63a6c4304964432	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casimiroin 10V, Negative-QTOF	splash10-001i-0090000000-6422449a3590d6ceef75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casimiroin 20V, Negative-QTOF	splash10-001i-0090000000-fffc6bc47661e6265ef7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casimiroin 40V, Negative-QTOF	splash10-0uki-2970000000-f56873d8712144e595c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casimiroin 10V, Positive-QTOF	splash10-001i-0090000000-a3c4ed76b69cb58b201e	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casimiroin 20V, Positive-QTOF	splash10-001i-0090000000-7d2db07fd57fde671a3a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casimiroin 40V, Positive-QTOF	splash10-0ue9-0950000000-a775d84cd25f2d1ae31e	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casimiroin 10V, Negative-QTOF	splash10-001i-0090000000-ca3cfa1e5f9142eb756d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casimiroin 20V, Negative-QTOF	splash10-001i-0190000000-4872775dd5aa62619e65	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casimiroin 40V, Negative-QTOF	splash10-0fka-0920000000-3c32cef7ab4d6eb2c3e7	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB08744

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124075

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1835051

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Casimiroin (HMDB0033349)

MOL for HMDB0033349 (Casimiroin)

3D MOL for HMDB0033349 (Casimiroin)

3D SDF for HMDB0033349 (Casimiroin)

3D-SDF for HMDB0033349 (Casimiroin)

PDB for HMDB0033349 (Casimiroin)

3D PDB for HMDB0033349 (Casimiroin)

SMILES for HMDB0033349 (Casimiroin)

INCHI for HMDB0033349 (Casimiroin)

Structure for HMDB0033349 (Casimiroin)

3D Structure for HMDB0033349 (Casimiroin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra