Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:30 UTC

Update Date

2022-03-07 02:52:28 UTC

HMDB ID

HMDB0030218

Secondary Accession Numbers

HMDB30218

Metabolite Identification

Common Name

Lansine

Description

Lansine belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Based on a literature review very few articles have been published on Lansine.

Structure

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


  Mrv0541 05061305052D          

 17 19  0  0  0  0            999 V2000
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    1.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  8  4  2  0  0  0  0
  9  3  2  0  0  0  0
 10  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12  5  2  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 13  7  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  6  2  0  0  0  0
 16  8  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030218

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C(NC3=CC(O)=C(C=O)C=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H9NO3/c15-6-7-3-9-10-4-8(16)1-2-11(10)14-12(9)5-13(7)17/h1-6,14,16-17H

> <INCHI_KEY>
RCFXXMDGOAHNQH-UHFFFAOYSA-N

> <FORMULA>
C13H9NO3

> <MOLECULAR_WEIGHT>
227.2155

> <EXACT_MASS>
227.058243159

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.129663480294642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dihydroxy-9H-carbazole-3-carbaldehyde

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
2.846257390666666

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.026571610843924

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.143280574835165

> <JCHEM_PKA_STRONGEST_BASIC>
-5.93345656922286

> <JCHEM_POLAR_SURFACE_AREA>
73.32000000000001

> <JCHEM_REFRACTIVITY>
64.018

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dihydroxy-9H-carbazole-3-carbaldehyde

> <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       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.411   2.235   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.727   3.059   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -2.234   2.739   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       7.947   3.059   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.679   0.130   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1   11                                                       
CONECT    3    7    9                                                       
CONECT    4    8   10                                                       
CONECT    5   12   13                                                       
CONECT    6    7   15                                                       
CONECT    7    3    6   13                                                  
CONECT    8    1    4   16                                                  
CONECT    9    3   10   12                                                  
CONECT   10    4    9   11                                                  
CONECT   11    2   10   14                                                  
CONECT   12    5    9   14                                                  
CONECT   13    5    7   17                                                  
CONECT   14   11   12                                                       
CONECT   15    6                                                            
CONECT   16    8                                                            
CONECT   17   13                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0030218
HETATM    1  O1  UNL     1      -4.756   0.829  -1.523  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.553   0.620  -1.824  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.555   0.429  -0.779  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.235   0.199  -1.105  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.321   0.023  -0.061  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.680   0.068   1.259  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.988   0.296   1.570  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.913   0.474   0.556  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.257   0.708   0.844  1.00  0.00           O  
HETATM   10  N1  UNL     1       0.447  -0.142   1.986  1.00  0.00           N  
HETATM   11  C8  UNL     1       1.503  -0.318   1.181  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.854  -0.560   1.375  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.681  -0.692   0.286  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.239  -0.596  -1.019  1.00  0.00           C  
HETATM   15  O3  UNL     1       4.127  -0.739  -2.080  1.00  0.00           O  
HETATM   16  C12 UNL     1       1.891  -0.354  -1.196  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.032  -0.217  -0.112  1.00  0.00           C  
HETATM   18  H1  UNL     1      -3.258   0.582  -2.862  1.00  0.00           H  
HETATM   19  H2  UNL     1      -0.898   0.153  -2.138  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.309   0.339   2.599  1.00  0.00           H  
HETATM   21  H4  UNL     1      -4.598   0.756   1.795  1.00  0.00           H  
HETATM   22  H5  UNL     1       0.501  -0.166   3.040  1.00  0.00           H  
HETATM   23  H6  UNL     1       3.186  -0.633   2.399  1.00  0.00           H  
HETATM   24  H7  UNL     1       4.747  -0.883   0.458  1.00  0.00           H  
HETATM   25  H8  UNL     1       4.604   0.098  -2.449  1.00  0.00           H  
HETATM   26  H9  UNL     1       1.508  -0.273  -2.200  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   18
CONECT    3    4    4    8
CONECT    4    5   19
CONECT    5    6    6   17
CONECT    6    7   10
CONECT    7    8    8   20
CONECT    8    9
CONECT    9   21
CONECT   10   11   22
CONECT   11   12   12   17
CONECT   12   13   23
CONECT   13   14   14   24
CONECT   14   15   16
CONECT   15   25
CONECT   16   17   17   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxy-6-methoxy-9H-carbazole-3-carboxaldehyde, 9ci	HMDB
3-Formyl-2-hydroxy-6-methoxycarbazole	HMDB

Chemical Formula

C₁₃H₉NO₃

Average Molecular Weight

227.2155

Monoisotopic Molecular Weight

227.058243159

IUPAC Name

2,6-dihydroxy-9H-carbazole-3-carbaldehyde

Traditional Name

2,6-dihydroxy-9H-carbazole-3-carbaldehyde

CAS Registry Number

74606-99-8

SMILES

OC1=CC2=C(NC3=CC(O)=C(C=O)C=C23)C=C1

InChI Identifier

InChI=1S/C13H9NO3/c15-6-7-3-9-10-4-8(16)1-2-11(10)14-12(9)5-13(7)17/h1-6,14,16-17H

InChI Key

RCFXXMDGOAHNQH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Hydroxyindole
Indole
1-hydroxy-2-unsubstituted benzenoid
Aryl-aldehyde
Benzenoid
Pyrrole
Vinylogous acid
Heteroaromatic compound
Azacycle
Organic oxide
Organopnictogen compound
Aldehyde
Organooxygen compound
Organonitrogen compound
Organic oxygen 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: HMDB0030218)
Cytoplasm (HMDB: HMDB0030218)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030218)

Source

Endogenous

Endogenous (HMDB: HMDB0030218)

Plant

Plant (HMDB: HMDB0030218)

Exogenous

Food

Food (HMDB: HMDB0030218)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	225 - 226 °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	0.2 g/L	ALOGPS
logP	2.28	ALOGPS
logP	2.85	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.14	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.32 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	64.02 m³·mol⁻¹	ChemAxon
Polarizability	23.13 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]+	150.529	31661259
DarkChem	[M-H]-	150.09	31661259
DeepCCS	[M-2H]-	188.877	30932474
DeepCCS	[M+Na]+	164.263	30932474
AllCCS	[M+H]+	149.7	32859911
AllCCS	[M+H-H2O]+	145.6	32859911
AllCCS	[M+NH4]+	153.5	32859911
AllCCS	[M+Na]+	154.6	32859911
AllCCS	[M-H]-	150.4	32859911
AllCCS	[M+Na-2H]-	149.8	32859911
AllCCS	[M+HCOO]-	149.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lansine	OC1=CC2=C(NC3=CC(O)=C(C=O)C=C23)C=C1	3871.3	Standard polar	33892256
Lansine	OC1=CC2=C(NC3=CC(O)=C(C=O)C=C23)C=C1	2672.9	Standard non polar	33892256
Lansine	OC1=CC2=C(NC3=CC(O)=C(C=O)C=C23)C=C1	2897.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lansine,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C2[NH]C3=CC(O)=C(C=O)C=C3C2=C1	2763.2	Semi standard non polar	33892256
Lansine,1TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C=C1C=O)C1=CC(O)=CC=C1[NH]2	2755.7	Semi standard non polar	33892256
Lansine,1TMS,isomer #3	C[Si](C)(C)N1C2=CC=C(O)C=C2C2=CC(C=O)=C(O)C=C21	2712.9	Semi standard non polar	33892256
Lansine,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2[NH]C3=CC(O[Si](C)(C)C)=C(C=O)C=C3C2=C1	2836.7	Semi standard non polar	33892256
Lansine,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C2C(=C1)C1=CC(C=O)=C(O)C=C1N2[Si](C)(C)C	2706.9	Semi standard non polar	33892256
Lansine,2TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C=C1C=O)C1=CC(O)=CC=C1N2[Si](C)(C)C	2751.4	Semi standard non polar	33892256
Lansine,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)C1=CC(C=O)=C(O[Si](C)(C)C)C=C1N2[Si](C)(C)C	2789.9	Semi standard non polar	33892256
Lansine,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)C1=CC(C=O)=C(O[Si](C)(C)C)C=C1N2[Si](C)(C)C	2721.5	Standard non polar	33892256
Lansine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2[NH]C3=CC(O)=C(C=O)C=C3C2=C1	2998.0	Semi standard non polar	33892256
Lansine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1C=O)C1=CC(O)=CC=C1[NH]2	3008.3	Semi standard non polar	33892256
Lansine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=CC=C(O)C=C2C2=CC(C=O)=C(O)C=C21	2910.3	Semi standard non polar	33892256
Lansine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2[NH]C3=CC(O[Si](C)(C)C(C)(C)C)=C(C=O)C=C3C2=C1	3295.9	Semi standard non polar	33892256
Lansine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C1=CC(C=O)=C(O)C=C1N2[Si](C)(C)C(C)(C)C	3166.1	Semi standard non polar	33892256
Lansine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1C=O)C1=CC(O)=CC=C1N2[Si](C)(C)C(C)(C)C	3197.7	Semi standard non polar	33892256
Lansine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C1=CC(C=O)=C(O[Si](C)(C)C(C)(C)C)C=C1N2[Si](C)(C)C(C)(C)C	3442.3	Semi standard non polar	33892256
Lansine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C1=CC(C=O)=C(O[Si](C)(C)C(C)(C)C)C=C1N2[Si](C)(C)C(C)(C)C	3358.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lansine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-0940000000-1bfdbf2b9f1f28f239de	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansine GC-MS (2 TMS) - 70eV, Positive	splash10-05fr-5095000000-ec9427553400c15938c6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansine 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 - Lansine 10V, Positive-QTOF	splash10-004i-0090000000-4ad2c0007dde8bac0b54	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansine 20V, Positive-QTOF	splash10-004i-0190000000-001fe7b40f67b736c704	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansine 40V, Positive-QTOF	splash10-03di-0950000000-8e7d30a1afbd31fca920	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansine 10V, Negative-QTOF	splash10-004i-0090000000-81b345b1985a5521e3cf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansine 20V, Negative-QTOF	splash10-004i-0090000000-94913c8333912d053e9a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansine 40V, Negative-QTOF	splash10-0ac1-0920000000-a3b14cbad21183ee42ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansine 10V, Positive-QTOF	splash10-004i-0090000000-5da2035c940fea7b7ba8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansine 20V, Positive-QTOF	splash10-004i-0090000000-5cfd03e8459161fb626c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansine 40V, Positive-QTOF	splash10-05ai-0910000000-a86558e52e693181a64f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansine 10V, Negative-QTOF	splash10-004i-0090000000-435fe8e281dba3f398e6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansine 20V, Negative-QTOF	splash10-004i-0390000000-118b790c71d474c7e467	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansine 40V, Negative-QTOF	splash10-062a-0940000000-685d5f5e2ff66377462e	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

FDB002037

KNApSAcK ID

C00051197

Chemspider ID

30776820

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101508363

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 Lansine (HMDB0030218)

MOL for HMDB0030218 (Lansine)

3D MOL for HMDB0030218 (Lansine)

3D SDF for HMDB0030218 (Lansine)

3D-SDF for HMDB0030218 (Lansine)

PDB for HMDB0030218 (Lansine)

3D PDB for HMDB0030218 (Lansine)

SMILES for HMDB0030218 (Lansine)

INCHI for HMDB0030218 (Lansine)

Structure for HMDB0030218 (Lansine)

3D Structure for HMDB0030218 (Lansine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra