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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 01:33:54 UTC

Update Date

2021-09-24 01:33:54 UTC

HMDB ID

HMDB0303394

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fabatin

Description

(S)-amphetamine sulfate, also known as dextroamphetamine sulphate or dexedrine, belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Based on a literature review very few articles have been published on (S)-amphetamine sulfate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D 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

HMDB0303394
     RDKit          3D
Fabatin
 53 52  0  0  0  0  0  0  0  0999 V2000
   -1.9801    1.0495    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512   -0.2306   -0.1866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8162   -1.3964    0.6495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676   -0.2510   -1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -0.0894   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -1.1590   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013   -1.0345    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    0.2235    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997    1.3145    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0455    1.1678   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650    0.1229   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646   -0.3899   -0.0665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6260   -0.3973    1.3751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766    0.5998   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201    0.2359   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -0.5243   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709   -0.8299   -0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -0.3932    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671    0.3639    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383    0.6760    0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855    1.1106    1.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021    0.4675   -0.0402 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.1625    1.4639   -1.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -0.8421   -0.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723    0.0493    0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704    1.8885   -0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611    1.0803    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917    1.1421    1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -0.3117   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443   -2.1192    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766   -1.1554    1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    0.5006   -2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046   -1.2477   -1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476   -2.1531   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863   -1.8921    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    0.3031    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    2.3019    0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238    2.0682   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967    0.6742   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827   -0.7171   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163    0.7976    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763   -1.3870   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -0.6928    1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984    0.5367    1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317    0.6451   -1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736    1.6191   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103   -0.8712   -2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2285   -1.4257   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265   -0.6381    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    0.7161    1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    1.2790    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423   -1.4496    0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596   -0.7997   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 21 22  2  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 10  5  1  0
 20 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  6
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  6
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 24 52  1  0
 25 53  1  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>
HMDB0303394

> <DATABASE_NAME>
hmdb

> <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

$$$$

HMDB0303394
     RDKit          3D
Fabatin
 53 52  0  0  0  0  0  0  0  0999 V2000
   -1.9801    1.0495    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512   -0.2306   -0.1866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8162   -1.3964    0.6495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676   -0.2510   -1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -0.0894   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -1.1590   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013   -1.0345    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    0.2235    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997    1.3145    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0455    1.1678   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650    0.1229   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646   -0.3899   -0.0665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6260   -0.3973    1.3751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766    0.5998   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201    0.2359   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -0.5243   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709   -0.8299   -0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -0.3932    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671    0.3639    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383    0.6760    0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855    1.1106    1.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021    0.4675   -0.0402 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.1625    1.4639   -1.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -0.8421   -0.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723    0.0493    0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704    1.8885   -0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611    1.0803    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917    1.1421    1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -0.3117   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443   -2.1192    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766   -1.1554    1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    0.5006   -2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046   -1.2477   -1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476   -2.1531   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863   -1.8921    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    0.3031    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    2.3019    0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238    2.0682   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967    0.6742   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827   -0.7171   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163    0.7976    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763   -1.3870   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -0.6928    1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984    0.5367    1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317    0.6451   -1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736    1.6191   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103   -0.8712   -2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2285   -1.4257   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265   -0.6381    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    0.7161    1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    1.2790    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423   -1.4496    0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596   -0.7997   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 21 22  2  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 10  5  1  0
 20 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  6
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  6
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 24 52  1  0
 25 53  1  0
M  END

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

COMPND    HMDB0303394
HETATM    1  C1  UNL     1      -1.980   1.050   0.594  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.951  -0.231  -0.187  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.816  -1.396   0.650  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.868  -0.251  -1.240  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.485  -0.089  -0.645  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.254  -1.159  -0.232  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.501  -1.034   0.318  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.035   0.223   0.477  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.300   1.315   0.078  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.046   1.168  -0.474  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.165   0.123  -0.378  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.765  -0.390  -0.067  1.00  0.00           C  
HETATM   13  N2  UNL     1      -1.626  -0.397   1.375  1.00  0.00           N  
HETATM   14  C12 UNL     1      -0.777   0.600  -0.622  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.620   0.236  -0.396  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.370  -0.524  -1.266  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.671  -0.830  -0.997  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.291  -0.393   0.154  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.567   0.364   1.035  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.238   0.676   0.760  1.00  0.00           C  
HETATM   21  O1  UNL     1      -0.685   1.111   1.196  1.00  0.00           O  
HETATM   22  S1  UNL     1      -0.102   0.468  -0.040  1.00  0.00           S  
HETATM   23  O2  UNL     1      -0.163   1.464  -1.171  1.00  0.00           O  
HETATM   24  O3  UNL     1      -1.039  -0.842  -0.479  1.00  0.00           O  
HETATM   25  O4  UNL     1       1.472   0.049   0.317  1.00  0.00           O  
HETATM   26  H1  UNL     1      -1.870   1.888  -0.118  1.00  0.00           H  
HETATM   27  H2  UNL     1      -1.261   1.080   1.422  1.00  0.00           H  
HETATM   28  H3  UNL     1      -2.992   1.142   1.045  1.00  0.00           H  
HETATM   29  H4  UNL     1      -2.920  -0.312  -0.722  1.00  0.00           H  
HETATM   30  H5  UNL     1      -2.544  -2.119   0.488  1.00  0.00           H  
HETATM   31  H6  UNL     1      -1.677  -1.155   1.657  1.00  0.00           H  
HETATM   32  H7  UNL     1      -1.068   0.501  -2.033  1.00  0.00           H  
HETATM   33  H8  UNL     1      -0.905  -1.248  -1.727  1.00  0.00           H  
HETATM   34  H9  UNL     1       0.848  -2.153  -0.351  1.00  0.00           H  
HETATM   35  H10 UNL     1       3.086  -1.892   0.635  1.00  0.00           H  
HETATM   36  H11 UNL     1       4.029   0.303   0.917  1.00  0.00           H  
HETATM   37  H12 UNL     1       2.745   2.302   0.214  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.524   2.068  -0.765  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.097   0.674  -1.331  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.883  -0.717  -0.440  1.00  0.00           H  
HETATM   41  H16 UNL     1      -3.516   0.798   0.414  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.676  -1.387  -0.495  1.00  0.00           H  
HETATM   43  H18 UNL     1      -0.666  -0.693   1.603  1.00  0.00           H  
HETATM   44  H19 UNL     1      -1.898   0.537   1.726  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.932   0.645  -1.738  1.00  0.00           H  
HETATM   46  H21 UNL     1      -0.974   1.619  -0.244  1.00  0.00           H  
HETATM   47  H22 UNL     1       0.910  -0.871  -2.160  1.00  0.00           H  
HETATM   48  H23 UNL     1       3.229  -1.426  -1.698  1.00  0.00           H  
HETATM   49  H24 UNL     1       4.327  -0.638   0.366  1.00  0.00           H  
HETATM   50  H25 UNL     1       3.051   0.716   1.954  1.00  0.00           H  
HETATM   51  H26 UNL     1       0.700   1.279   1.486  1.00  0.00           H  
HETATM   52  H27 UNL     1      -1.242  -1.450   0.255  1.00  0.00           H  
HETATM   53  H28 UNL     1       1.760  -0.800  -0.079  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   29
CONECT    3   30   31
CONECT    4    5   32   33
CONECT    5    6    6   10
CONECT    6    7   34
CONECT    7    8    8   35
CONECT    8    9   36
CONECT    9   10   10   37
CONECT   10   38
CONECT   11   12   39   40   41
CONECT   12   13   14   42
CONECT   13   43   44
CONECT   14   15   45   46
CONECT   15   16   16   20
CONECT   16   17   47
CONECT   17   18   18   48
CONECT   18   19   49
CONECT   19   20   20   50
CONECT   20   51
CONECT   21   22   22
CONECT   22   23   23   24   25
CONECT   24   52
CONECT   25   53
END

HMDB0303394
     RDKit          3D
Fabatin
 53 52  0  0  0  0  0  0  0  0999 V2000
   -1.9801    1.0495    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512   -0.2306   -0.1866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8162   -1.3964    0.6495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676   -0.2510   -1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -0.0894   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -1.1590   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013   -1.0345    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    0.2235    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997    1.3145    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0455    1.1678   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650    0.1229   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646   -0.3899   -0.0665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6260   -0.3973    1.3751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766    0.5998   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201    0.2359   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -0.5243   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709   -0.8299   -0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -0.3932    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671    0.3639    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383    0.6760    0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855    1.1106    1.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021    0.4675   -0.0402 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.1625    1.4639   -1.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -0.8421   -0.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723    0.0493    0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9917    1.1421    1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -0.3117   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443   -2.1192    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766   -1.1554    1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    0.5006   -2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8476   -2.1531   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863   -1.8921    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    0.3031    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    2.3019    0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238    2.0682   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967    0.6742   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827   -0.7171   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163    0.7976    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763   -1.3870   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -0.6928    1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9736    1.6191   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2285   -1.4257   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265   -0.6381    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7596   -0.7997   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 15 16  2  0
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 21 22  2  0
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 22 24  1  0
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 10  5  1  0
 20 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  6
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  6
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 24 52  1  0
 25 53  1  0
M  END

View in JSmol View Stereo Labels

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
(S)-Amphetamine sulfuric acid	Generator
(S)-Amphetamine sulphate	Generator
(S)-Amphetamine sulphuric acid	Generator
Curban	MeSH
Dexamfetamine	MeSH
Dexamphetamine	MeSH
Dextro amphetamine sulfate	MeSH
Dextro-amphetamine sulfate	MeSH
Dextroamphetamine	MeSH
Oxydess	MeSH
Sulfate, dextroamphetamine	MeSH
D Amphetamine	MeSH
D Amphetamine sulfate	MeSH
D-Amphetamine	MeSH
Dextro amphetamine	MeSH
Dextro-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 Molecular Weight

368.49

Monoisotopic Molecular Weight

368.176978564

IUPAC Name

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

Traditional Name

bis(amphetamine); sulfuric acid

CAS Registry Number

Not Available

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

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 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	191.984	32859911
AllCCS	[M+H-H2O]+	189.356	32859911
AllCCS	[M+Na]+	195.099	32859911
AllCCS	[M+NH4]+	194.405	32859911
AllCCS	[M-H]-	183.945	32859911
AllCCS	[M+Na-2H]-	184.713	32859911
AllCCS	[M+HCOO]-	185.684	32859911
DeepCCS	[M+H]+	181.924	30932474
DeepCCS	[M-H]-	179.529	30932474
DeepCCS	[M-2H]-	212.752	30932474
DeepCCS	[M+Na]+	187.837	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fabatin,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)O	1150.5	Semi standard non polar	33892256
Fabatin,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)O	939.7	Standard non polar	33892256
Fabatin,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)O	1781.9	Standard polar	33892256
Fabatin,1TMS,isomer #2	C[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C	1334.7	Semi standard non polar	33892256
Fabatin,1TMS,isomer #2	C[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C	1339.0	Standard non polar	33892256
Fabatin,1TMS,isomer #2	C[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C	1618.3	Standard polar	33892256
Fabatin,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)O[Si](C)(C)C	1182.9	Semi standard non polar	33892256
Fabatin,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)O[Si](C)(C)C	1118.2	Standard non polar	33892256
Fabatin,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)O[Si](C)(C)C	1510.7	Standard polar	33892256
Fabatin,2TMS,isomer #2	C[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	1539.5	Semi standard non polar	33892256
Fabatin,2TMS,isomer #2	C[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	1524.0	Standard non polar	33892256
Fabatin,2TMS,isomer #2	C[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	1644.4	Standard polar	33892256
Fabatin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O	1422.4	Semi standard non polar	33892256
Fabatin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O	1266.1	Standard non polar	33892256
Fabatin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O	1917.6	Standard polar	33892256
Fabatin,1TBDMS,isomer #2	C[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C	1564.4	Semi standard non polar	33892256
Fabatin,1TBDMS,isomer #2	C[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C	1562.5	Standard non polar	33892256
Fabatin,1TBDMS,isomer #2	C[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C	1758.8	Standard polar	33892256
Fabatin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C	1668.4	Semi standard non polar	33892256
Fabatin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C	1710.4	Standard non polar	33892256
Fabatin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C	1709.4	Standard polar	33892256
Fabatin,2TBDMS,isomer #2	C[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1970.2	Semi standard non polar	33892256
Fabatin,2TBDMS,isomer #2	C[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1936.9	Standard non polar	33892256
Fabatin,2TBDMS,isomer #2	C[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1881.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fabatin 10V, Negative-QTOF	splash10-014i-0009000000-c2f38c8b687ddc4e3bcf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fabatin 20V, Negative-QTOF	splash10-014i-0009000000-c2f38c8b687ddc4e3bcf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fabatin 40V, Negative-QTOF	splash10-014i-0009000000-c2f38c8b687ddc4e3bcf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fabatin 10V, Positive-QTOF	splash10-014i-0009000000-fec3bbe3eb386cdfd10b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fabatin 20V, Positive-QTOF	splash10-014i-0009000000-fec3bbe3eb386cdfd10b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fabatin 40V, Positive-QTOF	splash10-014i-0009000000-fec3bbe3eb386cdfd10b	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB012942

KNApSAcK ID

Not Available

Chemspider ID

5620

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

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1466881

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Fabatin (HMDB0303394)

MOL for HMDB0303394 (Fabatin)

3D MOL for HMDB0303394 (Fabatin)

3D SDF for HMDB0303394 (Fabatin)

3D-SDF for HMDB0303394 (Fabatin)

PDB for HMDB0303394 (Fabatin)

3D PDB for HMDB0303394 (Fabatin)

SMILES for HMDB0303394 (Fabatin)

INCHI for HMDB0303394 (Fabatin)

Structure for HMDB0303394 (Fabatin)

3D Structure for HMDB0303394 (Fabatin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra