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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:34 UTC

Update Date

2022-03-07 02:52:28 UTC

HMDB ID

HMDB0030228

Secondary Accession Numbers

HMDB30228

Metabolite Identification

Common Name

Nigakinone

Description

Nigakinone, also known as methyl nigakinone, belongs to the class of organic compounds known as indolonaphthyridine alkaloids. These are a numerous and relatively straightforward subgroup of the b-carbolines, e.g. Canthin-6-one, in which an additional C3 unit is attached between C-1 and the indole nitrogen to form an additional ring. The group includes a few dimeric examples, such as Haplophytine. Nigakinone is a moderately basic compound (based on its pKa). Alkaloid from the wood of Picrasma excelsa (Jamaican quassiawood).

Structure

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


  Mrv0541 05061305052D          

 19 22  0  0  0  0            999 V2000
    0.1714    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -1.3929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -2.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290   -1.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    0.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 15 10  2  0  0  0  0
 16  9  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030228

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(O)C2=NC=CC3=C2N(C2=CC=CC=C32)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H8N2O3/c17-12-10-11-8(5-6-15-10)7-3-1-2-4-9(7)16(11)14(19)13(12)18/h1-6,17-18H

> <INCHI_KEY>
XPMYKCPEDQIDCM-UHFFFAOYSA-N

> <FORMULA>
C14H8N2O3

> <MOLECULAR_WEIGHT>
252.2249

> <EXACT_MASS>
252.053492132

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.773003966042218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dihydroxy-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
0.9646876086666668

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.063465974627434

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.47648982186315

> <JCHEM_PKA_STRONGEST_BASIC>
1.4439049095322416

> <JCHEM_POLAR_SURFACE_AREA>
75.35

> <JCHEM_REFRACTIVITY>
68.4315

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.320   4.747   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.860   4.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.450   3.414   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.630   3.414   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.570  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.570  -1.830   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.320   2.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.240   0.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.860   2.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.090  -1.830   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.090  -0.290   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.430  -2.600   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.760  -1.830   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.760  -0.290   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -0.240  -2.600   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       2.430   0.480   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       2.432  -4.140   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.094  -2.599   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.094   0.479   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    9                                                       
CONECT    5    6    8                                                       
CONECT    6    5   15                                                       
CONECT    7    3    8    9                                                  
CONECT    8    5    7   11                                                  
CONECT    9    4    7   16                                                  
CONECT   10   11   12   15                                                  
CONECT   11    8   10   16                                                  
CONECT   12   10   13   17                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   16   19                                                  
CONECT   15    6   10                                                       
CONECT   16    9   11   14                                                  
CONECT   17   12                                                            
CONECT   18   13                                                            
CONECT   19   14                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   44    0
END

COMPND    HMDB0030228
HETATM    1  O1  UNL     1      -1.532  -2.087   1.699  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.847  -1.057   1.607  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.506  -0.371   2.757  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.911  -0.807   4.003  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.268   0.802   2.719  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.638   1.524   3.814  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.681   1.253   1.485  1.00  0.00           C  
HETATM    8  N1  UNL     1       1.422   2.354   1.295  1.00  0.00           N  
HETATM    9  C5  UNL     1       1.788   2.728   0.029  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.426   2.013  -1.099  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.661   0.876  -0.904  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.106  -0.089  -1.727  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.098  -0.295  -3.071  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.574  -1.390  -3.561  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.231  -2.273  -2.740  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.231  -2.076  -1.383  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.561  -0.982  -0.880  1.00  0.00           C  
HETATM   18  N2  UNL     1      -0.422  -0.584   0.412  1.00  0.00           N  
HETATM   19  C14 UNL     1       0.317   0.537   0.378  1.00  0.00           C  
HETATM   20  H1  UNL     1      -0.679  -0.331   4.854  1.00  0.00           H  
HETATM   21  H2  UNL     1       0.424   1.336   4.762  1.00  0.00           H  
HETATM   22  H3  UNL     1       2.389   3.623  -0.115  1.00  0.00           H  
HETATM   23  H4  UNL     1       1.700   2.284  -2.108  1.00  0.00           H  
HETATM   24  H5  UNL     1       0.625   0.418  -3.693  1.00  0.00           H  
HETATM   25  H6  UNL     1      -0.558  -1.525  -4.654  1.00  0.00           H  
HETATM   26  H7  UNL     1      -1.756  -3.135  -3.180  1.00  0.00           H  
HETATM   27  H8  UNL     1      -1.734  -2.744  -0.698  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   18
CONECT    3    4    5    5
CONECT    4   20
CONECT    5    6    7
CONECT    6   21
CONECT    7    8   19   19
CONECT    8    9    9
CONECT    9   10   22
CONECT   10   11   11   23
CONECT   11   12   19
CONECT   12   13   13   17
CONECT   13   14   24
CONECT   14   15   15   25
CONECT   15   16   26
CONECT   16   17   17   27
CONECT   17   18
CONECT   18   19
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,5-Dimethoxy-6H-indolo(3,2,1-de)(1,5)naphthyridin-6-one	HMDB
4,5-Dimethoxy-6H-indolo[3,2,1-de]-1,5-naphthyridin-6-one	HMDB
4,5-Dimethoxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-one	HMDB
5-Hydroxy-4-methoxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-one, 9ci	HMDB
5-Hydroxy-4-methoxycanthin-6-one	HMDB
Methyl nigakinone	HMDB

Chemical Formula

C₁₄H₈N₂O₃

Average Molecular Weight

252.2249

Monoisotopic Molecular Weight

252.053492132

IUPAC Name

3,4-dihydroxy-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one

Traditional Name

3,4-dihydroxy-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one

CAS Registry Number

18110-86-6

SMILES

OC1=C(O)C2=NC=CC3=C2N(C2=CC=CC=C32)C1=O

InChI Identifier

InChI=1S/C14H8N2O3/c17-12-10-11-8(5-6-15-10)7-3-1-2-4-9(7)16(11)14(19)13(12)18/h1-6,17-18H

InChI Key

XPMYKCPEDQIDCM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolonaphthyridine alkaloids. These are a numerous and relatively straightforward subgroup of the b-carbolines, e.G. Canthin-6-one, in which an additional C3 unit is attached between C-1 and the indole nitrogen to form an additional ring. The group includes a few dimeric examples, such as Haplophytine.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Indolonaphthyridine alkaloids

Sub Class

Not Available

Direct Parent

Indolonaphthyridine alkaloids

Alternative Parents

Substituents

Indolo[3,2-1de][1,5]naphthyridine
Beta-carboline
Pyridoindole
Diazanaphthalene
Naphthyridine
Indole
Indole or derivatives
Indolizine
Pyrrolopyridine
Hydroxypyridine
Pyridinone
Benzenoid
Pyridine
Vinylogous acid
Heteroaromatic compound
Pyrrole
Lactam
Organoheterocyclic compound
Azacycle
Organic oxide
Organonitrogen compound
Organic oxygen compound
Organooxygen compound
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030228)
Cytoplasm (HMDB: HMDB0030228)

Source

Endogenous

Endogenous (HMDB: HMDB0030228)

Exogenous

Food

Food (HMDB: HMDB0030228)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	223 - 224 °C	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
Water Solubility	0.59 g/L	ALOGPS
logP	1.08	ALOGPS
logP	0.96	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	5.48	ChemAxon
pKa (Strongest Basic)	1.44	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.35 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	68.43 m³·mol⁻¹	ChemAxon
Polarizability	24.77 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M-2H]-	190.256	30932474
DeepCCS	[M+Na]+	165.655	30932474
AllCCS	[M+H]+	154.5	32859911
AllCCS	[M+H-H2O]+	150.4	32859911
AllCCS	[M+NH4]+	158.3	32859911
AllCCS	[M+Na]+	159.4	32859911
AllCCS	[M-H]-	157.1	32859911
AllCCS	[M+Na-2H]-	156.1	32859911
AllCCS	[M+HCOO]-	155.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nigakinone	OC1=C(O)C2=NC=CC3=C2N(C2=CC=CC=C32)C1=O	3455.8	Standard polar	33892256
Nigakinone	OC1=C(O)C2=NC=CC3=C2N(C2=CC=CC=C32)C1=O	2612.5	Standard non polar	33892256
Nigakinone	OC1=C(O)C2=NC=CC3=C2N(C2=CC=CC=C32)C1=O	2602.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nigakinone,1TMS,isomer #1	C[Si](C)(C)OC1=C(O)C2=NC=CC3=C2N(C1=O)C1=CC=CC=C31	2978.2	Semi standard non polar	33892256
Nigakinone,1TMS,isomer #2	C[Si](C)(C)OC1=C(O)C(=O)N2C3=CC=CC=C3C3=C2C1=NC=C3	2910.1	Semi standard non polar	33892256
Nigakinone,2TMS,isomer #1	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=NC=CC3=C2N(C1=O)C1=CC=CC=C31	2928.9	Semi standard non polar	33892256
Nigakinone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(O)C2=NC=CC3=C2N(C1=O)C1=CC=CC=C31	3153.9	Semi standard non polar	33892256
Nigakinone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C(=O)N2C3=CC=CC=C3C3=C2C1=NC=C3	3118.2	Semi standard non polar	33892256
Nigakinone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C2=NC=CC3=C2N(C1=O)C1=CC=CC=C31	3327.7	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 - Nigakinone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0390000000-310c3ad20c019421e703	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nigakinone GC-MS (2 TMS) - 70eV, Positive	splash10-00e9-3119000000-2f52b75ab4ef56a40c11	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nigakinone 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 - Nigakinone 10V, Positive-QTOF	splash10-0udi-0090000000-ffd4ff1b19deb16890a4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigakinone 20V, Positive-QTOF	splash10-0udi-0090000000-c87f98c9d0149a1aa4de	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigakinone 40V, Positive-QTOF	splash10-014i-0900000000-d5b59f6be190aca23a65	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigakinone 10V, Negative-QTOF	splash10-0udi-0290000000-3a9284f6f8845f17905e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigakinone 20V, Negative-QTOF	splash10-0udi-0590000000-8650ba377405918ee49f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigakinone 40V, Negative-QTOF	splash10-014i-0900000000-46d0ce11b863d9811348	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigakinone 10V, Negative-QTOF	splash10-0udi-0090000000-eb7c2ff7d3762b310f84	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigakinone 20V, Negative-QTOF	splash10-0udi-0190000000-c3a3700c91cde77e4c6c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigakinone 40V, Negative-QTOF	splash10-014l-0900000000-fc190407fe92bb1193ec	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigakinone 10V, Positive-QTOF	splash10-0udi-0090000000-bff44a744dc6d7c2d865	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigakinone 20V, Positive-QTOF	splash10-0udi-0090000000-bff44a744dc6d7c2d865	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigakinone 40V, Positive-QTOF	splash10-00kb-0930000000-6b3731402c27a24cf814	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002047

KNApSAcK ID

Not Available

Chemspider ID

30776821

KEGG Compound ID

C16996

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

137185901

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

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

Showing metabocard for Nigakinone (HMDB0030228)

MOL for HMDB0030228 (Nigakinone)

3D MOL for HMDB0030228 (Nigakinone)

3D SDF for HMDB0030228 (Nigakinone)

3D-SDF for HMDB0030228 (Nigakinone)

PDB for HMDB0030228 (Nigakinone)

3D PDB for HMDB0030228 (Nigakinone)

SMILES for HMDB0030228 (Nigakinone)

INCHI for HMDB0030228 (Nigakinone)

Structure for HMDB0030228 (Nigakinone)

3D Structure for HMDB0030228 (Nigakinone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra