NP-MRD: Showing NP-Card for Fabatin (NP0047980)

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Record Information

Version

2.0

Created at

2022-03-17 20:49:05 UTC

Updated at

2022-03-17 20:49:06 UTC

NP-MRD ID

NP0047980

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fabatin

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1533007131513512D          

 27 26  0  0  1  0            999 V2000
   -0.4547    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547    1.0875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2598   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    0.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604   -1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459    1.0875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7604   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314    0.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  6  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 18 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  2  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 18 20  1  6  0  0  0
 25 21  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  2  0  0  0  0
 25 24  2  0  0  0  0
  8 26  1  6  0  0  0
 18 27  1  6  0  0  0
M  END


  Mrv1533007131513512D          

 27 26  0  0  1  0            999 V2000
   -0.4547    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547    1.0875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2598   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    0.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604   -1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459    1.0875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7604   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314    0.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  6  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 18 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  2  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 18 20  1  6  0  0  0
 25 21  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  2  0  0  0  0
 25 24  2  0  0  0  0
  8 26  1  6  0  0  0
 18 27  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0047980

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OS(O)(=O)=O.[H][C@@](C)(N)CC1=CC=CC=C1.[H][C@@](C)(N)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)/t2*8-;/m00./s1

> <INCHI_KEY>
PYHRZPFZZDCOPH-QXGOIDDHSA-N

> <FORMULA>
C18H28N2O4S

> <MOLECULAR_WEIGHT>
368.49

> <EXACT_MASS>
368.176978564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
16.080418335804367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis((2S)-1-phenylpropan-2-amine); sulfuric acid

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.8042504816666665

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.01443581771614

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
43.7052

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(amphetamine); sulfuric acid

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -0.849   3.570   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.485  -3.360   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.819  -2.590   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.849  -2.590   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.819  -1.050   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.849  -1.050   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.485   1.260   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.849   2.030   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.485  -0.280   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -2.182   1.260   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       7.552   3.570   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.886  -3.360   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.220  -2.590   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.552  -2.590   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.220  -1.050   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.552  -1.050   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.886   1.260   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.552   2.030   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.886  -0.280   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       6.219   1.260   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       0.000  -6.440   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.000  -9.520   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.540  -7.980   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.540  -7.980   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0       0.000  -7.980   0.000  0.00  0.00           S+0
HETATM   26  H   UNK     0       0.485   2.800   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       8.886   2.800   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    9                                                       
CONECT    6    4    9                                                       
CONECT    7    8    9                                                       
CONECT    8    1    7   10   26                                             
CONECT    9    5    6    7                                                  
CONECT   10    8                                                            
CONECT   11   18                                                            
CONECT   12   13   14                                                       
CONECT   13   12   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   19                                                       
CONECT   16   14   19                                                       
CONECT   17   18   19                                                       
CONECT   18   11   17   20   27                                             
CONECT   19   15   16   17                                                  
CONECT   20   18                                                            
CONECT   21   25                                                            
CONECT   22   25                                                            
CONECT   23   25                                                            
CONECT   24   25                                                            
CONECT   25   21   22   23   24                                             
CONECT   26    8                                                            
CONECT   27   18                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

View in JSmol

Synonyms

Value	Source
(+)-alpha-Methylphenethylamine sulfate (2:1)	ChEBI
(+)-Amitrene	ChEBI
(+)-Amphetamine sulfate	ChEBI
(+)-Amphetamine sulphate	ChEBI
(S)-alpha-Methylbenzeneethanamine sulfate	ChEBI
D-Amphetamine sulfate	ChEBI
D-Benzedrine sulfate	ChEBI
D-Betaphedrine	ChEBI
Dexamphetamine sulfate	ChEBI
Dextro-1-phenyl-2-amino-propane sulfate	ChEBI
Dextro-alpha-methylphenethylamine sulfate	ChEBI
Dextro-beta-phenylisopropylamine sulfate	ChEBI
Dextro-profetamine	ChEBI
Dextroamphetamine sulfate	ChEBI
Dextroamphetamine sulphate	ChEBI
Dexedrine	Kegg
Dextrostat	Kegg
(+)-a-Methylphenethylamine sulfate (2:1)	Generator
(+)-a-Methylphenethylamine sulfuric acid (2:1)	Generator
(+)-a-Methylphenethylamine sulphate (2:1)	Generator
(+)-a-Methylphenethylamine sulphuric acid (2:1)	Generator
(+)-alpha-Methylphenethylamine sulfuric acid (2:1)	Generator
(+)-alpha-Methylphenethylamine sulphate (2:1)	Generator
(+)-alpha-Methylphenethylamine sulphuric acid (2:1)	Generator
(+)-Α-methylphenethylamine sulfate (2:1)	Generator
(+)-Α-methylphenethylamine sulfuric acid (2:1)	Generator
(+)-Α-methylphenethylamine sulphate (2:1)	Generator
(+)-Α-methylphenethylamine sulphuric acid (2:1)	Generator
(+)-Amphetamine sulfuric acid	Generator
(+)-Amphetamine sulphuric acid	Generator
(S)-a-Methylbenzeneethanamine sulfate	Generator
(S)-a-Methylbenzeneethanamine sulfuric acid	Generator
(S)-a-Methylbenzeneethanamine sulphate	Generator
(S)-a-Methylbenzeneethanamine sulphuric acid	Generator
(S)-alpha-Methylbenzeneethanamine sulfuric acid	Generator
(S)-alpha-Methylbenzeneethanamine sulphate	Generator
(S)-alpha-Methylbenzeneethanamine sulphuric acid	Generator
(S)-Α-methylbenzeneethanamine sulfate	Generator
(S)-Α-methylbenzeneethanamine sulfuric acid	Generator
(S)-Α-methylbenzeneethanamine sulphate	Generator
(S)-Α-methylbenzeneethanamine sulphuric acid	Generator
D-Amphetamine sulfuric acid	Generator
D-Amphetamine sulphate	Generator
D-Amphetamine sulphuric acid	Generator
D-Benzedrine sulfuric acid	Generator
D-Benzedrine sulphate	Generator
D-Benzedrine sulphuric acid	Generator
Dexamphetamine sulfuric acid	Generator
Dexamphetamine sulphate	Generator
Dexamphetamine sulphuric acid	Generator
Dextro-1-phenyl-2-amino-propane sulfuric acid	Generator
Dextro-1-phenyl-2-amino-propane sulphate	Generator
Dextro-1-phenyl-2-amino-propane sulphuric acid	Generator
Dextro-a-methylphenethylamine sulfate	Generator
Dextro-a-methylphenethylamine sulfuric acid	Generator
Dextro-a-methylphenethylamine sulphate	Generator
Dextro-a-methylphenethylamine sulphuric acid	Generator
Dextro-alpha-methylphenethylamine sulfuric acid	Generator
Dextro-alpha-methylphenethylamine sulphate	Generator
Dextro-alpha-methylphenethylamine sulphuric acid	Generator
Dextro-α-methylphenethylamine sulfate	Generator
Dextro-α-methylphenethylamine sulfuric acid	Generator
Dextro-α-methylphenethylamine sulphate	Generator
Dextro-α-methylphenethylamine sulphuric acid	Generator
Dextro-b-phenylisopropylamine sulfate	Generator
Dextro-b-phenylisopropylamine sulfuric acid	Generator
Dextro-b-phenylisopropylamine sulphate	Generator
Dextro-b-phenylisopropylamine sulphuric acid	Generator
Dextro-beta-phenylisopropylamine sulfuric acid	Generator
Dextro-beta-phenylisopropylamine sulphate	Generator
Dextro-beta-phenylisopropylamine sulphuric acid	Generator
Dextro-β-phenylisopropylamine sulfate	Generator
Dextro-β-phenylisopropylamine sulfuric acid	Generator
Dextro-β-phenylisopropylamine sulphate	Generator
Dextro-β-phenylisopropylamine sulphuric acid	Generator
Dextroamphetamine sulfuric acid	Generator
Dextroamphetamine sulphuric acid	Generator
Dextroamphetamine	MeSH
Oxydess	MeSH
Dextro amphetamine	MeSH
Dexamphetamine	MeSH
Dextro-amphetamine sulfate	MeSH
Dexamfetamine	MeSH
Curban	MeSH
Dextro-amphetamine	MeSH
Dextro amphetamine sulfate	MeSH
D Amphetamine sulfate	MeSH
D-Amphetamine	MeSH
Sulfate, dextroamphetamine	MeSH
D Amphetamine	MeSH
Celltech brand OF dextroamphetamine sulfate	MeSH
GlaxoSmithKline brand OF dextroamphetamine sulfate	MeSH
Mallinckrodt brand OF dextroamphetamine sulfate	MeSH
Pasadena brand OF dextroamphetamine	MeSH
Shire brand OF dextroamphetamine sulfate	MeSH
Vortech brand OF dextroamphetamine sulfate	MeSH

Chemical Formula

C₁₈H₂₈N₂O₄S

Average Mass

368.4900 Da

Monoisotopic Mass

368.17698 Da

IUPAC Name

bis((2S)-1-phenylpropan-2-amine); sulfuric acid

Traditional Name

bis(amphetamine); sulfuric acid

CAS Registry Number

51-63-8

SMILES

OS(O)(=O)=O.[H][C@@](C)(N)CC1=CC=CC=C1.[H][C@@](C)(N)CC1=CC=CC=C1

InChI Identifier

InChI=1S/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)/t2*8-;/m00./s1

InChI Key

PYHRZPFZZDCOPH-QXGOIDDHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Vicia faba	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
Phenylpropane
Aralkylamine
Sulfuric acid
Organic sulfuric acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Primary aliphatic amine
Amine
Aromatic homomonocyclic compound

Molecular Framework

Not Available

External Descriptors

amphetamine sulfate (CHEBI:51064 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	1.85	ALOGPS
logP	1.8	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Basic)	10.01	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	43.71 m³·mol⁻¹	ChemAxon
Polarizability	16.08 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB012942

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5825

PDB ID

Not Available

ChEBI ID

51064

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Fabatin (NP0047980)

MOL for NP0047980 (Fabatin)

3D MOL for NP0047980 (Fabatin)

3D SDF for NP0047980 (Fabatin)

3D-SDF for NP0047980 (Fabatin)

PDB for NP0047980 (Fabatin)

3D PDB for NP0047980 (Fabatin)

SMILES for NP0047980 (Fabatin)

INCHI for NP0047980 (Fabatin)

Structure for NP0047980 (Fabatin)

3D Structure for NP0047980 (Fabatin)