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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-15 17:24:10 UTC

Update Date

2019-07-23 07:14:40 UTC

HMDB ID

HMDB0060595

Secondary Accession Numbers

HMDB60595

Metabolite Identification

Common Name

Olopatadine n-oxide

Description

Olopatadine n-oxide is a metabolite of olopatadine. Olopatadine hydrochloride is an antihistamine (as well as anticholinergic) and mast cell stabilizer, sold as a prescription eye drop (0.2% solution, Pataday, manufactured by Alcon). It is used to treat itching associated with allergic conjunctivitis. Olopatadine hydrochloride 0.1% is sold as Patanol (or Opatanol in some countries). A nasal spray formulation is sold as Patanase, which was approved by the FDA on April 15, 2008. (Wikipedia)

Structure

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


  Mrv0541 06151310242D          

 26 28  0  0  0  0            999 V2000
    3.3912    3.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    2.8070    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2162    2.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -1.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461    1.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413    2.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344    1.9006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    3.2195    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  2 26  1  0  0  0  0
M  CHG  2   2   1  26  -1
M  END

HMDB0060595
     RDKit          3D
Olopatadine n-oxide
 49 51  0  0  0  0  0  0  0  0999 V2000
    4.5238    0.6419   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645    0.3631   -1.1772 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.0594   -0.2257   -2.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852    1.5351   -1.5948 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.4886   -0.5584   -0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    0.2322    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131   -0.9395    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -0.9882    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -2.2062    0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -2.7906    1.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -3.9690    2.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194   -4.4855    1.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825   -3.8302    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493   -2.6354    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088   -2.1122   -1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733   -0.9213   -1.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    0.2329   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194    1.4325   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590    2.6091   -1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661    2.5419   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639    3.7494    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576    4.2617    1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794    3.7094    2.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7757    5.4026    2.3444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230    1.3252    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    0.2279   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532    0.8279   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.5535    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766   -0.1966    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158   -0.7482   -2.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    0.5172   -2.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119   -0.9880   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204   -1.2767    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -1.0296   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013    0.8266   -0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575    0.6261    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740   -1.8605    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -2.3630    2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804   -4.5176    3.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282   -5.4119    2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545   -4.2604    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593   -2.9155   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947   -2.0111   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872    1.4475   -2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    3.5476   -1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046    3.6189    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849    4.5356   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457    6.2205    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    1.2547    1.2194 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 20 25  1  0
 25 26  2  0
 26  8  1  0
 14  9  1  0
 26 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 21 47  1  0
 24 48  1  0
 25 49  1  0
M  CHG  2   2   1   4  -1
M  END


  Mrv0541 06151310242D          

 26 28  0  0  0  0            999 V2000
    3.3912    3.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    2.8070    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2162    2.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -1.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461    1.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413    2.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344    1.9006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    3.2195    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  2 26  1  0  0  0  0
M  CHG  2   2   1  26  -1
M  END
> <DATABASE_ID>
HMDB0060595

> <DATABASE_NAME>
hmdb

> <SMILES>
C[N+](C)([O-])CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO4/c1-22(2,25)11-5-8-18-17-7-4-3-6-16(17)14-26-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-

> <INCHI_KEY>
TXKZPVWYFNGMCP-LSCVHKIXSA-N

> <FORMULA>
C21H23NO4

> <MOLECULAR_WEIGHT>
353.4116

> <EXACT_MASS>
353.162708229

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.25163468497392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2Z)-5-(carboxymethyl)-9-oxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene]-N,N-dimethylpropanamine oxide

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
1.8881309705718745

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.591094046472714

> <JCHEM_PKA_STRONGEST_BASIC>
4.2303463935236865

> <JCHEM_POLAR_SURFACE_AREA>
73.41

> <JCHEM_REFRACTIVITY>
111.59729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2Z)-5-(carboxymethyl)-9-oxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene]-N,N-dimethylpropanamine oxide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060595
     RDKit          3D
Olopatadine n-oxide
 49 51  0  0  0  0  0  0  0  0999 V2000
    4.5238    0.6419   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645    0.3631   -1.1772 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.0594   -0.2257   -2.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852    1.5351   -1.5948 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.4886   -0.5584   -0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    0.2322    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131   -0.9395    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -0.9882    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -2.2062    0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -2.7906    1.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -3.9690    2.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194   -4.4855    1.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825   -3.8302    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493   -2.6354    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088   -2.1122   -1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733   -0.9213   -1.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    0.2329   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194    1.4325   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590    2.6091   -1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661    2.5419   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639    3.7494    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576    4.2617    1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794    3.7094    2.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7757    5.4026    2.3444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230    1.3252    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    0.2279   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532    0.8279   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.5535    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766   -0.1966    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158   -0.7482   -2.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    0.5172   -2.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119   -0.9880   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204   -1.2767    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -1.0296   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013    0.8266   -0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575    0.6261    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740   -1.8605    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -2.3630    2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804   -4.5176    3.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282   -5.4119    2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545   -4.2604    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593   -2.9155   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947   -2.0111   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872    1.4475   -2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    3.5476   -1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046    3.6189    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849    4.5356   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457    6.2205    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    1.2547    1.2194 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 20 25  1  0
 25 26  2  0
 26  8  1  0
 14  9  1  0
 26 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 21 47  1  0
 24 48  1  0
 25 49  1  0
M  CHG  2   2   1   4  -1
M  END

HEADER    PROTEIN                                 15-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-13         0                                  
HETATM    1  C   UNK     0       6.330   6.573   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       7.100   5.240   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       7.870   3.906   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.767   4.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.767   2.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.100   2.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.100   0.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.488  -0.049   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.617   0.999   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.088   0.545   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.431  -0.956   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.302  -2.004   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.830  -1.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.870  -2.754   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.330  -2.754   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.370  -1.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.713  -0.049   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.584   0.999   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.112   0.545   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.770  -0.956   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.898  -2.004   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.983   1.592   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.326   3.094   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.197   4.141   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.798   3.548   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.434   6.010   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4   26                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16    7   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    2                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0060595
HETATM    1  C1  UNL     1       4.524   0.642  -0.230  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.465   0.363  -1.177  1.00  0.00           N1+
HETATM    3  C2  UNL     1       4.059  -0.226  -2.361  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.885   1.535  -1.595  1.00  0.00           O1-
HETATM    5  C3  UNL     1       2.489  -0.558  -0.672  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.439   0.232   0.226  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.613  -0.940   0.588  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.684  -0.988   0.429  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.428  -2.206   0.802  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.821  -2.791   1.861  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.384  -3.969   2.304  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.519  -4.486   1.658  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.082  -3.830   0.584  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.549  -2.635   0.098  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.309  -2.112  -1.047  1.00  0.00           C  
HETATM   16  O2  UNL     1      -2.873  -0.921  -1.634  1.00  0.00           O  
HETATM   17  C14 UNL     1      -2.290   0.233  -1.096  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.719   1.433  -1.544  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.159   2.609  -1.016  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.166   2.542  -0.034  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.564   3.749   0.536  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.258   4.262   1.720  1.00  0.00           C  
HETATM   23  O3  UNL     1      -2.279   3.709   2.199  1.00  0.00           O  
HETATM   24  O4  UNL     1      -0.776   5.403   2.344  1.00  0.00           O  
HETATM   25  C20 UNL     1      -0.723   1.325   0.429  1.00  0.00           C  
HETATM   26  C21 UNL     1      -1.299   0.228  -0.123  1.00  0.00           C  
HETATM   27  H1  UNL     1       5.453   0.828  -0.822  1.00  0.00           H  
HETATM   28  H2  UNL     1       4.343   1.554   0.357  1.00  0.00           H  
HETATM   29  H3  UNL     1       4.677  -0.197   0.479  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.316  -0.748  -2.998  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.646   0.517  -2.933  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.812  -0.988  -2.007  1.00  0.00           H  
HETATM   33  H7  UNL     1       2.920  -1.277   0.021  1.00  0.00           H  
HETATM   34  H8  UNL     1       1.970  -1.030  -1.509  1.00  0.00           H  
HETATM   35  H9  UNL     1       1.101   0.827  -0.637  1.00  0.00           H  
HETATM   36  H10 UNL     1       2.157   0.626   0.911  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.074  -1.861   1.001  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.032  -2.363   2.341  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.980  -4.518   3.139  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.928  -5.412   2.039  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.954  -4.260   0.117  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.259  -2.916  -1.832  1.00  0.00           H  
HETATM   43  H17 UNL     1      -4.395  -2.011  -0.836  1.00  0.00           H  
HETATM   44  H18 UNL     1      -3.487   1.447  -2.300  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.516   3.548  -1.389  1.00  0.00           H  
HETATM   46  H20 UNL     1       0.505   3.619   0.780  1.00  0.00           H  
HETATM   47  H21 UNL     1      -0.585   4.536  -0.275  1.00  0.00           H  
HETATM   48  H22 UNL     1      -0.446   6.220   1.884  1.00  0.00           H  
HETATM   49  H23 UNL     1      -0.045   1.255   1.219  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4    5
CONECT    3   30   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8    8   37
CONECT    8    9   26
CONECT    9   10   10   14
CONECT   10   11   38
CONECT   11   12   12   39
CONECT   12   13   40
CONECT   13   14   14   41
CONECT   14   15
CONECT   15   16   42   43
CONECT   16   17
CONECT   17   18   18   26
CONECT   18   19   44
CONECT   19   20   20   45
CONECT   20   21   25
CONECT   21   22   46   47
CONECT   22   23   23   24
CONECT   24   48
CONECT   25   26   26   49
END

HMDB0060595
     RDKit          3D
Olopatadine n-oxide
 49 51  0  0  0  0  0  0  0  0999 V2000
    4.5238    0.6419   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645    0.3631   -1.1772 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.0594   -0.2257   -2.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852    1.5351   -1.5948 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.4886   -0.5584   -0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    0.2322    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131   -0.9395    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -0.9882    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -2.2062    0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -2.7906    1.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -3.9690    2.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194   -4.4855    1.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825   -3.8302    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493   -2.6354    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088   -2.1122   -1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733   -0.9213   -1.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    0.2329   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194    1.4325   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590    2.6091   -1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661    2.5419   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639    3.7494    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576    4.2617    1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794    3.7094    2.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7757    5.4026    2.3444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230    1.3252    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    0.2279   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532    0.8279   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.5535    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766   -0.1966    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158   -0.7482   -2.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    0.5172   -2.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119   -0.9880   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204   -1.2767    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -1.0296   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013    0.8266   -0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575    0.6261    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740   -1.8605    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -2.3630    2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804   -4.5176    3.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282   -5.4119    2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545   -4.2604    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593   -2.9155   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947   -2.0111   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872    1.4475   -2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    3.5476   -1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046    3.6189    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849    4.5356   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457    6.2205    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    1.2547    1.2194 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 20 25  1  0
 25 26  2  0
 26  8  1  0
 14  9  1  0
 26 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 21 47  1  0
 24 48  1  0
 25 49  1  0
M  CHG  2   2   1   4  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Olsalazine-O-sulfuric acid	HMDB
Olsalazine-O-sulphate	HMDB
Olsalazine-O-sulphuric acid	HMDB

Chemical Formula

C₂₁H₂₃NO₄

Average Molecular Weight

353.4116

Monoisotopic Molecular Weight

353.162708229

IUPAC Name

3-[(2Z)-5-(carboxymethyl)-9-oxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene]-N,N-dimethylpropanamine oxide

Traditional Name

3-[(2Z)-5-(carboxymethyl)-9-oxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene]-N,N-dimethylpropanamine oxide

CAS Registry Number

Not Available

SMILES

C[N+](C)([O-])CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2

InChI Identifier

InChI=1S/C21H23NO4/c1-22(2,25)11-5-8-18-17-7-4-3-6-16(17)14-26-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-

InChI Key

TXKZPVWYFNGMCP-LSCVHKIXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzoxepines. Dibenzoxepines are compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxepines

Sub Class

Dibenzoxepines

Direct Parent

Dibenzoxepines

Alternative Parents

Substituents

Dibenzoxepine
Alkyl aryl ether
Benzenoid
Trialkyl amine oxide
N-oxide
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Ether
Trisubstituted n-oxide
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic zwitterion
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060595)

Organ

Kidney (HMDB: HMDB0060595)
Liver (HMDB: HMDB0060595)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060595)

Cellular substructure

Cytoplasm (HMDB: HMDB0060595)

Source

Endogenous

Endogenous (HMDB: HMDB0060595)

Process

Not Available

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

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0015 g/L	ALOGPS
logP	0.95	ALOGPS
logP	1.89	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	4.23	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	73.41 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	111.6 m³·mol⁻¹	ChemAxon
Polarizability	38.25 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	176.249	30932474
DeepCCS	[M-H]-	173.891	30932474
DeepCCS	[M-2H]-	207.16	30932474
DeepCCS	[M+Na]+	182.389	30932474
AllCCS	[M+H]+	184.9	32859911
AllCCS	[M+H-H2O]+	181.9	32859911
AllCCS	[M+NH4]+	187.6	32859911
AllCCS	[M+Na]+	188.4	32859911
AllCCS	[M-H]-	191.0	32859911
AllCCS	[M+Na-2H]-	191.4	32859911
AllCCS	[M+HCOO]-	192.0	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.	5.94 minutes	32390414
Predicted by Siyang on May 30, 2022	12.1363 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.81 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1599.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	233.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	184.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	188.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	112.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	471.6 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	418.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	633.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1204.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	408.0 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	1460.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	253.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	355.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	338.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	327.8 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	51.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Olopatadine n-oxide	C[N+](C)([O-])CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2	4305.9	Standard polar	33892256
Olopatadine n-oxide	C[N+](C)([O-])CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2	2251.7	Standard non polar	33892256
Olopatadine n-oxide	C[N+](C)([O-])CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2	2803.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Olopatadine n-oxide,1TMS,isomer #1	C[N+](C)([O-])CC/C=C1/C2=CC=CC=C2COC2=CC=C(CC(=O)O[Si](C)(C)C)C=C12	2945.3	Semi standard non polar	33892256
Olopatadine n-oxide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C2OCC3=CC=CC=C3/C(=C/CC[N+](C)(C)[O-])C2=C1	3186.5	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 - Olopatadine n-oxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-002u-9088000000-09605686c9a9a2ae9698	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olopatadine n-oxide GC-MS (1 TMS) - 70eV, Positive	splash10-01w0-9025200000-857e9ff657420c499cd2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olopatadine n-oxide 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 - Olopatadine n-oxide 10V, Positive-QTOF	splash10-000i-0019000000-bbdffd8ea9489b0bc079	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olopatadine n-oxide 20V, Positive-QTOF	splash10-0a4u-0179000000-1ca95481277bf083f727	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olopatadine n-oxide 40V, Positive-QTOF	splash10-0536-3290000000-5385f05604e0dbbc6072	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olopatadine n-oxide 10V, Negative-QTOF	splash10-0udi-0009000000-c3c627bed04156b8286c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olopatadine n-oxide 20V, Negative-QTOF	splash10-0udi-2009000000-34bc162820fdf64d4efe	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olopatadine n-oxide 40V, Negative-QTOF	splash10-0a4j-9460000000-5c85f356142b17bdbcfd	2017-10-06	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8126042

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9578291

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Olopatadine n-oxide (HMDB0060595)

MOL for HMDB0060595 (Olopatadine n-oxide)

3D MOL for HMDB0060595 (Olopatadine n-oxide)

3D SDF for HMDB0060595 (Olopatadine n-oxide)

3D-SDF for HMDB0060595 (Olopatadine n-oxide)

PDB for HMDB0060595 (Olopatadine n-oxide)

3D PDB for HMDB0060595 (Olopatadine n-oxide)

SMILES for HMDB0060595 (Olopatadine n-oxide)

INCHI for HMDB0060595 (Olopatadine n-oxide)

Structure for HMDB0060595 (Olopatadine n-oxide)

3D Structure for HMDB0060595 (Olopatadine n-oxide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra