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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2023-02-21 17:18:28 UTC

HMDB ID

HMDB0015255

Secondary Accession Numbers

HMDB15255

Metabolite Identification

Common Name

Proflavine

Description

Proflavine is only found in individuals that have used or taken this drug. It is a topical antiseptic used mainly in wound dressings. [PubChem]Proflavine acts by interchelating DNA (intercalation), thereby disrupting DNA synthesis and leading to high levels of mutation in the copied DNA strands. This prevents bacterial reproduction.

Structure

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

1123
  Mrv0541 02231215162D          

 16 18  0  0  0  0            999 V2000
    4.8066    0.5507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6027    0.5698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104    0.5698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4925   -0.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1206   -0.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4925    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1206    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066   -1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005   -1.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125   -1.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005    0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125    0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9183    0.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948    0.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9183   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015255

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC2=NC3=C(C=CC(N)=C3)C=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2

> <INCHI_KEY>
WDVSHHCDHLJJJR-UHFFFAOYSA-N

> <FORMULA>
C13H11N3

> <MOLECULAR_WEIGHT>
209.2465

> <EXACT_MASS>
209.095297367

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.173774102856868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
acridine-3,6-diamine

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.848375645666667

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.321880956254631

> <JCHEM_POLAR_SURFACE_AREA>
64.92999999999999

> <JCHEM_REFRACTIVITY>
65.45830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
proflavine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1123                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       8.972   1.028   0.000  0.00  0.00           N+0
HETATM    2  N   UNK     0      14.192   1.064   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       3.753   1.064   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      10.253  -1.190   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.692  -1.190   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.253   0.289   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.692   0.289   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.972  -1.929   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.574  -1.980   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.370  -1.980   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.574   1.079   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.370   1.079   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.914   0.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.030   0.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.914  -1.221   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.030  -1.221   0.000  0.00  0.00           C+0
CONECT    1    6    7                                                       
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4    6    8    9                                                  
CONECT    5    7    8   10                                                  
CONECT    6    1    4   11                                                  
CONECT    7    1    5   12                                                  
CONECT    8    4    5                                                       
CONECT    9    4   15                                                       
CONECT   10    5   16                                                       
CONECT   11    6   13                                                       
CONECT   12    7   14                                                       
CONECT   13    2   11   15                                                  
CONECT   14    3   12   16                                                  
CONECT   15    9   13                                                       
CONECT   16   10   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

COMPND    HMDB0015255
HETATM    1  N1  UNL     1      -4.775   1.357   0.019  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.581   0.599   0.186  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.599  -0.707   0.633  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.411  -1.397   0.777  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.187  -0.802   0.480  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.003  -1.495   0.626  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.187  -0.846   0.313  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.393  -1.504   0.445  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.607  -0.930   0.157  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.577   0.379  -0.287  1.00  0.00           C  
HETATM   11  N2  UNL     1       4.785   1.022  -0.599  1.00  0.00           N  
HETATM   12  C10 UNL     1       2.384   1.067  -0.430  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.183   0.460  -0.132  1.00  0.00           C  
HETATM   14  N3  UNL     1      -0.001   1.087  -0.255  1.00  0.00           N  
HETATM   15  C12 UNL     1      -1.186   0.500   0.036  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.391   1.186  -0.105  1.00  0.00           C  
HETATM   17  H1  UNL     1      -4.881   2.099  -0.712  1.00  0.00           H  
HETATM   18  H2  UNL     1      -5.618   1.201   0.634  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.562  -1.161   0.861  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.412  -2.416   1.124  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.032  -2.516   0.971  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.376  -2.537   0.799  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.543  -1.460   0.266  1.00  0.00           H  
HETATM   24  H8  UNL     1       5.644   0.818  -0.049  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.849   1.705  -1.374  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.408   2.090  -0.781  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.362   2.203  -0.454  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3    3   16
CONECT    3    4   19
CONECT    4    5    5   20
CONECT    5    6   15
CONECT    6    7    7   21
CONECT    7    8   13
CONECT    8    9    9   22
CONECT    9   10   23
CONECT   10   11   12   12
CONECT   11   24   25
CONECT   12   13   26
CONECT   13   14   14
CONECT   14   15
CONECT   15   16   16
CONECT   16   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,8-Diaminoacridine	ChEBI
3,6-Acridinediamine	ChEBI
Proflavin	ChEBI
Proflavina	ChEBI
Proflavinum	ChEBI
3,6 Diamino acridine	HMDB
Acridine, 3,6-diamino	HMDB
Hemisulfate, proflavine	HMDB
Proflavine hemisulfate	HMDB
3,6 Diaminoacridine	HMDB
3,6-Diamino acridine	HMDB
3,6-Diaminoacridine	HMDB
Proflavine	ChEBI

Chemical Formula

C₁₃H₁₁N₃

Average Molecular Weight

209.2465

Monoisotopic Molecular Weight

209.095297367

IUPAC Name

acridine-3,6-diamine

Traditional Name

proflavine

CAS Registry Number

92-62-6

SMILES

NC1=CC2=NC3=C(C=CC(N)=C3)C=C2C=C1

InChI Identifier

InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2

InChI Key

WDVSHHCDHLJJJR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridines

Alternative Parents

Substituents

Acridine
Aminoquinoline
Benzenoid
Pyridine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aminoacridines (CHEBI:8452 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0015255)
Extracellular (HMDB: HMDB0015255)

Source

Exogenous

Exogenous (HMDB: HMDB0015255)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	285 °C	Not Available
Boiling Point	410.80 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.1 g/L	Not Available
LogP	1.4	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	2.1	ALOGPS
logP	1.85	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	8.32	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	64.93 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	65.46 m³·mol⁻¹	ChemAxon
Polarizability	23.17 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]+	147.237	31661259
DarkChem	[M-H]-	147.422	31661259
DeepCCS	[M+H]+	152.935	30932474
DeepCCS	[M-H]-	150.539	30932474
DeepCCS	[M-2H]-	183.685	30932474
DeepCCS	[M+Na]+	158.95	30932474
AllCCS	[M+H]+	147.5	32859911
AllCCS	[M+H-H2O]+	143.2	32859911
AllCCS	[M+NH4]+	151.5	32859911
AllCCS	[M+Na]+	152.6	32859911
AllCCS	[M-H]-	150.4	32859911
AllCCS	[M+Na-2H]-	150.1	32859911
AllCCS	[M+HCOO]-	149.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.66 minutes	32390414
Predicted by Siyang on May 30, 2022	11.3423 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.32 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	29.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1700.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	333.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	100.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	202.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	305.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	363.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	343.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	68.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	868.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	249.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	861.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	305.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	275.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	469.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	292.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	80.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Proflavine	NC1=CC2=NC3=C(C=CC(N)=C3)C=C2C=C1	3493.3	Standard polar	33892256
Proflavine	NC1=CC2=NC3=C(C=CC(N)=C3)C=C2C=C1	2489.5	Standard non polar	33892256
Proflavine	NC1=CC2=NC3=C(C=CC(N)=C3)C=C2C=C1	2870.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Proflavine,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C2C=C3C=CC(N)=CC3=NC2=C1	2649.3	Semi standard non polar	33892256
Proflavine,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C2C=C3C=CC(N)=CC3=NC2=C1	2569.4	Standard non polar	33892256
Proflavine,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C2C=C3C=CC(N)=CC3=NC2=C1	3388.3	Standard polar	33892256
Proflavine,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C2C=C3C=CC(N[Si](C)(C)C)=CC3=NC2=C1	2769.4	Semi standard non polar	33892256
Proflavine,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C2C=C3C=CC(N[Si](C)(C)C)=CC3=NC2=C1	2738.8	Standard non polar	33892256
Proflavine,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C2C=C3C=CC(N[Si](C)(C)C)=CC3=NC2=C1	3056.3	Standard polar	33892256
Proflavine,2TMS,isomer #2	C[Si](C)(C)N(C1=CC=C2C=C3C=CC(N)=CC3=NC2=C1)[Si](C)(C)C	2735.0	Semi standard non polar	33892256
Proflavine,2TMS,isomer #2	C[Si](C)(C)N(C1=CC=C2C=C3C=CC(N)=CC3=NC2=C1)[Si](C)(C)C	2616.6	Standard non polar	33892256
Proflavine,2TMS,isomer #2	C[Si](C)(C)N(C1=CC=C2C=C3C=CC(N)=CC3=NC2=C1)[Si](C)(C)C	3185.5	Standard polar	33892256
Proflavine,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C2C=C3C=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC3=NC2=C1	2709.5	Semi standard non polar	33892256
Proflavine,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C2C=C3C=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC3=NC2=C1	2737.8	Standard non polar	33892256
Proflavine,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C2C=C3C=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC3=NC2=C1	2913.4	Standard polar	33892256
Proflavine,4TMS,isomer #1	C[Si](C)(C)N(C1=CC2=NC3=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C3C=C2C=C1)[Si](C)(C)C	2671.4	Semi standard non polar	33892256
Proflavine,4TMS,isomer #1	C[Si](C)(C)N(C1=CC2=NC3=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C3C=C2C=C1)[Si](C)(C)C	2723.0	Standard non polar	33892256
Proflavine,4TMS,isomer #1	C[Si](C)(C)N(C1=CC2=NC3=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C3C=C2C=C1)[Si](C)(C)C	2782.0	Standard polar	33892256
Proflavine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C2C=C3C=CC(N)=CC3=NC2=C1	2903.9	Semi standard non polar	33892256
Proflavine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C2C=C3C=CC(N)=CC3=NC2=C1	2729.0	Standard non polar	33892256
Proflavine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C2C=C3C=CC(N)=CC3=NC2=C1	3431.2	Standard polar	33892256
Proflavine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C2C=C3C=CC(N[Si](C)(C)C(C)(C)C)=CC3=NC2=C1	3222.8	Semi standard non polar	33892256
Proflavine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C2C=C3C=CC(N[Si](C)(C)C(C)(C)C)=CC3=NC2=C1	3091.0	Standard non polar	33892256
Proflavine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C2C=C3C=CC(N[Si](C)(C)C(C)(C)C)=CC3=NC2=C1	3200.3	Standard polar	33892256
Proflavine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C2C=C3C=CC(N)=CC3=NC2=C1)[Si](C)(C)C(C)(C)C	3091.1	Semi standard non polar	33892256
Proflavine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C2C=C3C=CC(N)=CC3=NC2=C1)[Si](C)(C)C(C)(C)C	3034.3	Standard non polar	33892256
Proflavine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C2C=C3C=CC(N)=CC3=NC2=C1)[Si](C)(C)C(C)(C)C	3235.1	Standard polar	33892256
Proflavine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C2C=C3C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC3=NC2=C1	3338.9	Semi standard non polar	33892256
Proflavine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C2C=C3C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC3=NC2=C1	3337.7	Standard non polar	33892256
Proflavine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C2C=C3C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC3=NC2=C1	3161.8	Standard polar	33892256
Proflavine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC2=NC3=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C3C=C2C=C1)[Si](C)(C)C(C)(C)C	3532.2	Semi standard non polar	33892256
Proflavine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC2=NC3=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C3C=C2C=C1)[Si](C)(C)C(C)(C)C	3514.0	Standard non polar	33892256
Proflavine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC2=NC3=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C3C=C2C=C1)[Si](C)(C)C(C)(C)C	3118.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Proflavine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0690000000-03815a906da0db330dec	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Proflavine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Proflavine 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 - Proflavine 10V, Positive-QTOF	splash10-03di-0090000000-858dba584d4da0dcfd52	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proflavine 20V, Positive-QTOF	splash10-03di-0090000000-aad756b4fd7b4ae5edb8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proflavine 40V, Positive-QTOF	splash10-001i-0910000000-3ea8664c80d32002e622	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proflavine 10V, Negative-QTOF	splash10-0a4i-0090000000-2d2fcba7007653225119	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proflavine 20V, Negative-QTOF	splash10-0a4i-0090000000-2d2fcba7007653225119	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proflavine 40V, Negative-QTOF	splash10-0a4i-0690000000-8af136e71fc36f362421	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proflavine 10V, Positive-QTOF	splash10-03di-0090000000-b9b527453679e6dc20b6	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proflavine 20V, Positive-QTOF	splash10-03di-0090000000-b9b527453679e6dc20b6	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proflavine 40V, Positive-QTOF	splash10-090r-0950000000-c2246d5413615c6a2a0d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proflavine 10V, Negative-QTOF	splash10-0a4i-0090000000-fa5f60c40456eef88d83	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proflavine 20V, Negative-QTOF	splash10-0a4i-0090000000-fa5f60c40456eef88d83	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proflavine 40V, Negative-QTOF	splash10-0aor-0690000000-df47fd61f899d4a92e8c	2021-10-11	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01123	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01123	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01123

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

6832

KEGG Compound ID

C11181

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Proflavine

METLIN ID

Not Available

PubChem Compound

7099

PDB ID

Not Available

ChEBI ID

8452

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1098701

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Proflavine (HMDB0015255)

MOL for HMDB0015255 (Proflavine)

3D MOL for HMDB0015255 (Proflavine)

3D SDF for HMDB0015255 (Proflavine)

3D-SDF for HMDB0015255 (Proflavine)

PDB for HMDB0015255 (Proflavine)

3D PDB for HMDB0015255 (Proflavine)

SMILES for HMDB0015255 (Proflavine)

INCHI for HMDB0015255 (Proflavine)

Structure for HMDB0015255 (Proflavine)

3D Structure for HMDB0015255 (Proflavine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra