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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-11-21 17:38:54 UTC

Update Date

2022-03-07 03:18:14 UTC

HMDB ID

HMDB0240231

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Acrivastine

Description

Acrivastine, also known as BW 825C or semprex, belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Acrivastine is a drug which is used for the relief of symptoms associated with seasonal allergic rhinitis such as sneezing, rhinorrhea, pruritus, lacrimation, and nasal congestion. In humans, acrivastine is involved in the acrivastine h1-antihistamine action pathway. Acrivastine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Acrivastine.

Structure

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


  Mrv1652309201716102D          

 29 31  0  0  0  0            999 V2000
    6.3235    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    4.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    4.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    4.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.2902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    3.5277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    5.5902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 12 11  2  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19  5  1  0  0  0  0
 19 11  1  0  0  0  0
 20 13  2  0  0  0  0
 20 18  1  0  0  0  0
 21  6  2  0  0  0  0
 21 20  1  0  0  0  0
 22 12  1  0  0  0  0
 23 19  2  0  0  0  0
 23 21  1  0  0  0  0
 24 14  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 22  2  0  0  0  0
 26 22  1  0  0  0  0
 27 11  1  0  0  0  0
 28 12  1  0  0  0  0
 29 13  1  0  0  0  0
M  END

HMDB0240231
     RDKit          3D
Acrivastine
 50 52  0  0  0  0  0  0  0  0999 V2000
    0.2972    5.1054   -1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155    3.6960   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191    3.2809    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919    1.9708    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665    0.9902    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -0.4323    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470   -1.0038    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035   -0.4473    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227   -1.2285   -0.0453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099   -2.5574    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8817   -2.9866   -0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7215   -1.7410   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403   -0.6444    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545   -1.2113    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058   -2.5683    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941   -3.2588    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574   -2.5525    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054   -1.1698    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619   -0.4548   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8963    0.8538   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    1.5796   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0823    2.8268   -0.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3685    0.9622   -0.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174   -0.5633    0.1814 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    1.3986   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    2.7120   -1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299    5.7497   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029    5.2783   -2.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285    5.4476   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386    4.0177    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364    1.7272    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906   -2.0872    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715   -0.6217    1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536    0.5784    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -3.1932    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676   -2.5939    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3713   -3.8312    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6462   -3.2383   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1932   -1.5450   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5334   -1.8312    0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8739   -0.3129    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641    0.2415   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209   -3.1493    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412   -4.3405    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410   -3.0368    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7976   -0.9887   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501    1.3634   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6122    0.1132    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550    0.6990   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595    2.9979   -2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 18 24  2  0
  5 25  1  0
 25 26  2  0
 26  2  1  0
 13  9  1  0
 24 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 19 46  1  0
 20 47  1  0
 23 48  1  0
 25 49  1  0
 26 50  1  0
M  END


  Mrv1652309201716102D          

 29 31  0  0  0  0            999 V2000
    6.3235    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    4.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    4.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    4.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.2902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    3.5277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    5.5902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 12 11  2  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19  5  1  0  0  0  0
 19 11  1  0  0  0  0
 20 13  2  0  0  0  0
 20 18  1  0  0  0  0
 21  6  2  0  0  0  0
 21 20  1  0  0  0  0
 22 12  1  0  0  0  0
 23 19  2  0  0  0  0
 23 21  1  0  0  0  0
 24 14  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 22  2  0  0  0  0
 26 22  1  0  0  0  0
 27 11  1  0  0  0  0
 28 12  1  0  0  0  0
 29 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240231

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CN1CCCC1)=C(\C1=CC=C(C)C=C1)C1=CC=CC(=N1)C(\[H])=C(/[H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+

> <INCHI_KEY>
PWACSDKDOHSSQD-IUTFFREVSA-N

> <FORMULA>
C22H24N2O2

> <MOLECULAR_WEIGHT>
348.4382

> <EXACT_MASS>
348.183778022

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.09482423992762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-{6-[(1E)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl]pyridin-2-yl}prop-2-enoic acid

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
1.710666395404386

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.68137138223122

> <JCHEM_PKA_STRONGEST_BASIC>
8.629973178875698

> <JCHEM_POLAR_SURFACE_AREA>
53.43000000000001

> <JCHEM_REFRACTIVITY>
115.08009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acrivastine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240231
     RDKit          3D
Acrivastine
 50 52  0  0  0  0  0  0  0  0999 V2000
    0.2972    5.1054   -1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155    3.6960   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191    3.2809    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919    1.9708    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665    0.9902    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -0.4323    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470   -1.0038    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035   -0.4473    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227   -1.2285   -0.0453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099   -2.5574    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8817   -2.9866   -0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7215   -1.7410   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403   -0.6444    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545   -1.2113    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058   -2.5683    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941   -3.2588    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574   -2.5525    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054   -1.1698    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619   -0.4548   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8963    0.8538   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    1.5796   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0823    2.8268   -0.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3685    0.9622   -0.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174   -0.5633    0.1814 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    1.3986   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    2.7120   -1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299    5.7497   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029    5.2783   -2.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285    5.4476   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386    4.0177    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364    1.7272    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906   -2.0872    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715   -0.6217    1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536    0.5784    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -3.1932    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676   -2.5939    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3713   -3.8312    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6462   -3.2383   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1932   -1.5450   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5334   -1.8312    0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8739   -0.3129    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641    0.2415   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209   -3.1493    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412   -4.3405    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410   -3.0368    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7976   -0.9887   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501    1.3634   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6122    0.1132    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550    0.6990   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595    2.9979   -2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 18 24  2  0
  5 25  1  0
 25 26  2  0
 26  2  1  0
 13  9  1  0
 24 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 19 46  1  0
 20 47  1  0
 23 48  1  0
 25 49  1  0
 26 50  1  0
M  END

HEADER    PROTEIN                                 20-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-SEP-17         0                                  
HETATM    1  C   UNK     0      11.804  11.205   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.033   1.905   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.573   1.905   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.802  11.205   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.468  10.435   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.136  10.435   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.137  11.205   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.470   8.895   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.803  10.435   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.137   8.125   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.135   8.125   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.199   8.895   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.469   6.585   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.557   3.370   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.049   3.370   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.803   5.815   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.470  10.435   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.803   8.895   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.468   8.895   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.469   8.125   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.136   8.895   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.533   8.125   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       3.802   8.125   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       7.803   4.275   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      -1.533   6.585   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.866   8.895   0.000  0.00  0.00           O+0
HETATM   27  H   UNK     0       1.135   6.585   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.199  10.435   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.136   5.815   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2    3   14                                                       
CONECT    3    2   15                                                       
CONECT    4    5    6                                                       
CONECT    5    4   19                                                       
CONECT    6    4   21                                                       
CONECT    7    9   17                                                       
CONECT    8   10   17                                                       
CONECT    9    7   18                                                       
CONECT   10    8   18                                                       
CONECT   11   12   19   27                                                  
CONECT   12   11   22   28                                                  
CONECT   13   16   20   29                                                  
CONECT   14    2   24                                                       
CONECT   15    3   24                                                       
CONECT   16   13   24                                                       
CONECT   17    1    7    8                                                  
CONECT   18    9   10   20                                                  
CONECT   19    5   11   23                                                  
CONECT   20   13   18   21                                                  
CONECT   21    6   20   23                                                  
CONECT   22   12   25   26                                                  
CONECT   23   19   21                                                       
CONECT   24   14   15   16                                                  
CONECT   25   22                                                            
CONECT   26   22                                                            
CONECT   27   11                                                            
CONECT   28   12                                                            
CONECT   29   13                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0240231
HETATM    1  C1  UNL     1       0.297   5.105  -1.136  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.216   3.696  -0.693  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.619   3.281   0.319  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.692   1.971   0.729  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.066   0.990   0.146  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.023  -0.432   0.417  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.147  -1.004   0.719  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.504  -0.447   0.842  1.00  0.00           C  
HETATM    9  N1  UNL     1      -3.423  -1.229  -0.045  1.00  0.00           N  
HETATM   10  C9  UNL     1      -3.610  -2.557   0.447  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.882  -2.987  -0.281  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.721  -1.741  -0.256  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.740  -0.644   0.113  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.254  -1.211   0.354  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.306  -2.568   0.504  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.494  -3.259   0.482  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.657  -2.552   0.303  1.00  0.00           C  
HETATM   18  C17 UNL     1       3.605  -1.170   0.150  1.00  0.00           C  
HETATM   19  C18 UNL     1       4.862  -0.455  -0.036  1.00  0.00           C  
HETATM   20  C19 UNL     1       4.896   0.854  -0.174  1.00  0.00           C  
HETATM   21  C20 UNL     1       6.157   1.580  -0.361  1.00  0.00           C  
HETATM   22  O1  UNL     1       6.082   2.827  -0.480  1.00  0.00           O  
HETATM   23  O2  UNL     1       7.369   0.962  -0.409  1.00  0.00           O  
HETATM   24  N2  UNL     1       2.417  -0.563   0.181  1.00  0.00           N  
HETATM   25  C21 UNL     1       0.923   1.399  -0.887  1.00  0.00           C  
HETATM   26  C22 UNL     1       0.978   2.712  -1.276  1.00  0.00           C  
HETATM   27  H1  UNL     1      -0.130   5.750  -0.333  1.00  0.00           H  
HETATM   28  H2  UNL     1      -0.303   5.278  -2.051  1.00  0.00           H  
HETATM   29  H3  UNL     1       1.329   5.448  -1.359  1.00  0.00           H  
HETATM   30  H4  UNL     1      -1.239   4.018   0.807  1.00  0.00           H  
HETATM   31  H5  UNL     1      -1.336   1.727   1.594  1.00  0.00           H  
HETATM   32  H6  UNL     1      -1.091  -2.087   0.925  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.872  -0.622   1.859  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.654   0.578   0.519  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.753  -3.193   0.219  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.868  -2.594   1.529  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.371  -3.831   0.232  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.646  -3.238  -1.353  1.00  0.00           H  
HETATM   39  H13 UNL     1      -6.193  -1.545  -1.255  1.00  0.00           H  
HETATM   40  H14 UNL     1      -6.533  -1.831   0.485  1.00  0.00           H  
HETATM   41  H15 UNL     1      -4.874  -0.313   1.163  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.864   0.242  -0.559  1.00  0.00           H  
HETATM   43  H17 UNL     1       0.421  -3.149   0.641  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.541  -4.341   0.600  1.00  0.00           H  
HETATM   45  H19 UNL     1       4.641  -3.037   0.277  1.00  0.00           H  
HETATM   46  H20 UNL     1       5.798  -0.989  -0.064  1.00  0.00           H  
HETATM   47  H21 UNL     1       3.950   1.363  -0.141  1.00  0.00           H  
HETATM   48  H22 UNL     1       7.612   0.113   0.109  1.00  0.00           H  
HETATM   49  H23 UNL     1       1.555   0.699  -1.432  1.00  0.00           H  
HETATM   50  H24 UNL     1       1.659   2.998  -2.087  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3   26
CONECT    3    4   30
CONECT    4    5    5   31
CONECT    5    6   25
CONECT    6    7    7   14
CONECT    7    8   32
CONECT    8    9   33   34
CONECT    9   10   13
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   41   42
CONECT   14   15   15   24
CONECT   15   16   43
CONECT   16   17   17   44
CONECT   17   18   45
CONECT   18   19   24   24
CONECT   19   20   20   46
CONECT   20   21   47
CONECT   21   22   22   23
CONECT   23   48
CONECT   25   26   26   49
CONECT   26   50
END

HMDB0240231
     RDKit          3D
Acrivastine
 50 52  0  0  0  0  0  0  0  0999 V2000
    0.2972    5.1054   -1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155    3.6960   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191    3.2809    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919    1.9708    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665    0.9902    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -0.4323    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470   -1.0038    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035   -0.4473    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227   -1.2285   -0.0453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099   -2.5574    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8817   -2.9866   -0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7215   -1.7410   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403   -0.6444    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545   -1.2113    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058   -2.5683    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941   -3.2588    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574   -2.5525    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054   -1.1698    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619   -0.4548   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8963    0.8538   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    1.5796   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0823    2.8268   -0.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3685    0.9622   -0.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174   -0.5633    0.1814 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    1.3986   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    2.7120   -1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299    5.7497   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029    5.2783   -2.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285    5.4476   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386    4.0177    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364    1.7272    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906   -2.0872    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715   -0.6217    1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536    0.5784    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -3.1932    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676   -2.5939    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3713   -3.8312    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6462   -3.2383   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1932   -1.5450   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5334   -1.8312    0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8739   -0.3129    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641    0.2415   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209   -3.1493    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412   -4.3405    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410   -3.0368    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7976   -0.9887   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501    1.3634   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6122    0.1132    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550    0.6990   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595    2.9979   -2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 18 24  2  0
  5 25  1  0
 25 26  2  0
 26  2  1  0
 13  9  1  0
 24 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(e)-6-((e)-3-(1-Pyrrolidinyl)-1-p-tolylpropenyl)-2-pyridineacrylic acid	ChEBI
Acrivastina	ChEBI
Acrivastinum	ChEBI
BW 825C	ChEBI
BW a825c	ChEBI
(e)-6-((e)-3-(1-Pyrrolidinyl)-1-p-tolylpropenyl)-2-pyridineacrylate	Generator
Glaxo wellcome brand OF acrivastine	HMDB
GlaxoSmithKline brand OF acrivastine	HMDB
BW-825C	HMDB
Semprex	HMDB
BW 0270C	HMDB
Acrivastine	HMDB

Chemical Formula

C₂₂H₂₄N₂O₂

Average Molecular Weight

348.4382

Monoisotopic Molecular Weight

348.183778022

IUPAC Name

(2E)-3-{6-[(1E)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl]pyridin-2-yl}prop-2-enoic acid

Traditional Name

acrivastine

CAS Registry Number

87848-99-5

SMILES

[H]\C(CN1CCCC1)=C(\C1=CC=C(C)C=C1)C1=CC=CC(=N1)C(\[H])=C(/[H])C(O)=O

InChI Identifier

InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+

InChI Key

PWACSDKDOHSSQD-IUTFFREVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Styrenes

Direct Parent

Styrenes

Alternative Parents

Substituents

Styrene
Toluene
Pyridine
N-alkylpyrrolidine
Pyrrolidine
Heteroaromatic compound
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyridines (CHEBI:83168 )
alpha,beta-unsaturated monocarboxylic acid (CHEBI:83168 )
olefinic compound (CHEBI:83168 )
N-alkylpyrrolidine (CHEBI:83168 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0240231)
Extracellular (HMDB: HMDB0240231)

Source

Exogenous

Exogenous (HMDB: HMDB0240231)

Process

Naturally occurring process

Biological process

Histamine H1 Receptor Antagonists (HMDB: HMDB0240231)

Biochemical pathway

Drug action pathway

Acrivastine H1-Antihistamine Action (PathBank: SMP0059881)

Role

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	CBM	193.9	30932474

Predicted Molecular Properties

Property	Value	Source
logP	4.29	ALOGPS
logP	1.71	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.68	ChemAxon
pKa (Strongest Basic)	8.63	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	53.43 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	115.08 m³·mol⁻¹	ChemAxon
Polarizability	39.09 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	186.823	31661259
AllCCS	[M-H]-	191.78	31661259
DeepCCS	[M+H]+	196.865	30932474
DeepCCS	[M-H]-	194.47	30932474
DeepCCS	[M-2H]-	227.43	30932474
DeepCCS	[M+Na]+	203.924	30932474
AllCCS	[M+H]+	186.8	32859911
AllCCS	[M+H-H2O]+	183.6	32859911
AllCCS	[M+NH4]+	189.8	32859911
AllCCS	[M+Na]+	190.6	32859911
AllCCS	[M-H]-	191.8	32859911
AllCCS	[M+Na-2H]-	191.9	32859911
AllCCS	[M+HCOO]-	192.2	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.	6.17 minutes	32390414
Predicted by Siyang on May 30, 2022	12.0712 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.39 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1654.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	229.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	195.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	187.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	149.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	498.7 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	470.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	253.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1086.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	433.1 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	1400.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	292.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	351.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	359.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	247.7 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	10.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acrivastine	[H]\C(CN1CCCC1)=C(\C1=CC=C(C)C=C1)C1=CC=CC(=N1)C(\[H])=C(/[H])C(O)=O	4049.7	Standard polar	33892256
Acrivastine	[H]\C(CN1CCCC1)=C(\C1=CC=C(C)C=C1)C1=CC=CC(=N1)C(\[H])=C(/[H])C(O)=O	2789.2	Standard non polar	33892256
Acrivastine	[H]\C(CN1CCCC1)=C(\C1=CC=C(C)C=C1)C1=CC=CC(=N1)C(\[H])=C(/[H])C(O)=O	2937.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Acrivastine,1TMS,isomer #1	CC1=CC=C(/C(=C\CN2CCCC2)C2=CC=CC(/C=C/C(=O)O[Si](C)(C)C)=N2)C=C1	3228.4	Semi standard non polar	33892256
Acrivastine,1TBDMS,isomer #1	CC1=CC=C(/C(=C\CN2CCCC2)C2=CC=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=N2)C=C1	3457.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Acrivastine 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 - Acrivastine 10V, Positive-QTOF	splash10-000t-0019000000-493921d575d914f7b11e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acrivastine 20V, Positive-QTOF	splash10-001i-3098000000-5715f5f3fecad2878fbd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acrivastine 40V, Positive-QTOF	splash10-00e9-6190000000-309f537ccb55c7d2fca6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acrivastine 10V, Negative-QTOF	splash10-0002-0009000000-dcd0d0405c8fbed5a6c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acrivastine 20V, Negative-QTOF	splash10-0fdk-6129000000-2b4ad715a102c1e262fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acrivastine 40V, Negative-QTOF	splash10-00di-9010000000-114f1744e79f1cffa123	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acrivastine 10V, Positive-QTOF	splash10-002b-0089000000-a0e5de9cf0148aa87b23	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acrivastine 20V, Positive-QTOF	splash10-03e9-0095000000-5c51d64287d69c6ebcea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acrivastine 40V, Positive-QTOF	splash10-03e9-1090000000-d03769fc06fa854ee9f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acrivastine 10V, Negative-QTOF	splash10-0002-0029000000-8e999f7ede2a1b9b3e15	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acrivastine 20V, Negative-QTOF	splash10-0uea-1289000000-b6b87278e71e3f51bcc1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acrivastine 40V, Negative-QTOF	splash10-001i-0090000000-0a754c6dfb4be95035da	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Acrivastine H1-Antihistamine Action		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB09488

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4447574

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Acrivastine

METLIN ID

Not Available

PubChem Compound

5284514

PDB ID

Not Available

ChEBI ID

83168

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

Bojkowski CJ, Gibbs TG, Hellstern KH, Major EW, Mullinger B: Acrivastine in allergic rhinitis: a review of clinical experience. J Int Med Res. 1989;17 Suppl 2:54B-68B. [PubMed:2570003 ]

Showing metabocard for Acrivastine (HMDB0240231)

MOL for HMDB0240231 (Acrivastine)

3D MOL for HMDB0240231 (Acrivastine)

3D SDF for HMDB0240231 (Acrivastine)

3D-SDF for HMDB0240231 (Acrivastine)

PDB for HMDB0240231 (Acrivastine)

3D PDB for HMDB0240231 (Acrivastine)

SMILES for HMDB0240231 (Acrivastine)

INCHI for HMDB0240231 (Acrivastine)

Structure for HMDB0240231 (Acrivastine)

3D Structure for HMDB0240231 (Acrivastine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra