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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:16:52 UTC

Update Date

2021-09-26 23:11:24 UTC

HMDB ID

HMDB0256027

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ozanimod

Description

5-(3-{1-[(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl}-1,2,4-oxadiazol-5-yl)-2-(propan-2-yloxy)benzonitrile belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond. Based on a literature review very few articles have been published on 5-(3-{1-[(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl}-1,2,4-oxadiazol-5-yl)-2-(propan-2-yloxy)benzonitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ozanimod is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ozanimod is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112118172D          

 30 33  0  0  0  0            999 V2000
   -1.7871   -6.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -5.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817   -6.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    3.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293   -3.5832    0.0000 N   0  0  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  3  0  0  0  0
M  END

HMDB0256027
     RDKit          3D
Ozanimod
 54 57  0  0  0  0  0  0  0  0999 V2000
   -9.0988    0.0542   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0020   -0.4801    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6685   -0.8006    1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9974    0.4495    0.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6661    0.2113    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1481   -0.9991    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741   -1.1701   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -0.1355    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470   -0.3029    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    0.6666    0.1937 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997    0.1832   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    0.9353    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    2.2628    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826    2.9959    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819    2.3942    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3182    1.0502   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521    0.3277   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915   -1.0594   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479   -1.0846   -0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5103    0.1988   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3672    0.8304   -1.3397 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4910   -0.0118   -1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4516   -0.1385   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5223   -0.9736   -0.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -1.1015   -0.3650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -1.3531   -0.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439    1.0648    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7798    1.2906    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2925    2.5725    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7173    3.5978    1.4705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9247   -0.6603   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4206    1.0455   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6873    0.1994   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6314   -1.4236    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0975   -1.6485    2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6375    0.0798    2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7148   -1.0479    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7833   -1.8749   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713   -2.1386   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849    2.7624    0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    4.0670    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092    2.9768    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473   -1.7478    0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483   -1.4683   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481   -1.1416   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -1.9348   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724    0.0186    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044    1.7914   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826   -1.0448   -1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0248    0.2856   -2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0030   -0.5797    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8603    0.8409   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9214   -1.3293    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429    1.8842    0.7264 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
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 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  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 11 25  2  0
 25 26  1  0
  8 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  3  0
 28  5  1  0
 26  9  1  0
 17 12  1  0
 20 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  6 38  1  0
  7 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 27 54  1  0
M  END


  Mrv1652309112118172D          

 30 33  0  0  0  0            999 V2000
   -1.7871   -6.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -5.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817   -6.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    3.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293   -3.5832    0.0000 N   0  0  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256027

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)OC1=C(C=C(C=C1)C1=NC(=NO1)C1=C2CCC(NCCO)C2=CC=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3

> <INCHI_KEY>
XRVDGNKRPOAQTN-UHFFFAOYSA-N

> <FORMULA>
C23H24N4O3

> <MOLECULAR_WEIGHT>
404.47

> <EXACT_MASS>
404.184840649

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
45.50839592492597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(3-{1-[(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl}-1,2,4-oxadiazol-5-yl)-2-(propan-2-yloxy)benzonitrile

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.9630434183333305

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.601142320012556

> <JCHEM_PKA_STRONGEST_BASIC>
8.963722064514151

> <JCHEM_POLAR_SURFACE_AREA>
104.20000000000002

> <JCHEM_REFRACTIVITY>
135.66009999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(3-{1-[(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl}-1,2,4-oxadiazol-5-yl)-2-isopropoxybenzonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256027
     RDKit          3D
Ozanimod
 54 57  0  0  0  0  0  0  0  0999 V2000
   -9.0988    0.0542   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0020   -0.4801    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6685   -0.8006    1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9974    0.4495    0.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6661    0.2113    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1481   -0.9991    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741   -1.1701   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -0.1355    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470   -0.3029    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    0.6666    0.1937 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997    0.1832   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    0.9353    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    2.2628    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826    2.9959    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819    2.3942    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3182    1.0502   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521    0.3277   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915   -1.0594   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479   -1.0846   -0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5103    0.1988   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3672    0.8304   -1.3397 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4910   -0.0118   -1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4516   -0.1385   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5223   -0.9736   -0.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -1.1015   -0.3650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -1.3531   -0.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439    1.0648    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7798    1.2906    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2925    2.5725    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7173    3.5978    1.4705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9247   -0.6603   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4206    1.0455   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6873    0.1994   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6314   -1.4236    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0975   -1.6485    2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6375    0.0798    2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7148   -1.0479    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7833   -1.8749   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713   -2.1386   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849    2.7624    0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    4.0670    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092    2.9768    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473   -1.7478    0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483   -1.4683   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481   -1.1416   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -1.9348   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724    0.0186    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044    1.7914   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826   -1.0448   -1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0248    0.2856   -2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0030   -0.5797    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8603    0.8409   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9214   -1.3293    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429    1.8842    0.7264 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
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 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  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 11 25  2  0
 25 26  1  0
  8 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  3  0
 28  5  1  0
 26  9  1  0
 17 12  1  0
 20 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  6 38  1  0
  7 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 27 54  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -3.336 -12.316   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.431 -11.070   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.899 -11.231   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.057  -9.663   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.088  -3.215   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.580  -3.215   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       2.104  -4.680   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.370   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.465   2.016   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -1.941   3.481   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -3.447   3.801   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.923   5.265   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.892   6.410   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.310  -6.850   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -5.841  -6.689   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   29                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   11                                                       
CONECT   16   13   17   24                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   17   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   16                                                       
CONECT   25   20   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29    6   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0256027
HETATM    1  C1  UNL     1      -9.099   0.054  -0.457  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.002  -0.480   0.456  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.668  -0.801   1.810  1.00  0.00           C  
HETATM    4  O1  UNL     1      -6.997   0.450   0.652  1.00  0.00           O  
HETATM    5  C4  UNL     1      -5.666   0.211   0.477  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.148  -0.999   0.086  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.774  -1.170  -0.073  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.896  -0.136   0.156  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.447  -0.303   0.000  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.535   0.667   0.194  1.00  0.00           N  
HETATM   11  C9  UNL     1       0.700   0.183  -0.031  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.948   0.935   0.075  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.922   2.263   0.416  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.083   2.996   0.526  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.282   2.394   0.291  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.318   1.050  -0.055  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.152   0.328  -0.161  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.491  -1.059  -0.535  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.948  -1.085  -0.861  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.510   0.199  -0.351  1.00  0.00           C  
HETATM   21  N2  UNL     1       6.367   0.830  -1.340  1.00  0.00           N  
HETATM   22  C19 UNL     1       7.491  -0.012  -1.627  1.00  0.00           C  
HETATM   23  C20 UNL     1       8.452  -0.138  -0.471  1.00  0.00           C  
HETATM   24  O2  UNL     1       9.522  -0.974  -0.826  1.00  0.00           O  
HETATM   25  N3  UNL     1       0.520  -1.102  -0.365  1.00  0.00           N  
HETATM   26  O3  UNL     1      -0.770  -1.353  -0.336  1.00  0.00           O  
HETATM   27  C21 UNL     1      -3.444   1.065   0.546  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.780   1.291   0.718  1.00  0.00           C  
HETATM   29  C23 UNL     1      -5.293   2.573   1.131  1.00  0.00           C  
HETATM   30  N4  UNL     1      -5.717   3.598   1.471  1.00  0.00           N  
HETATM   31  H1  UNL     1      -9.925  -0.660  -0.442  1.00  0.00           H  
HETATM   32  H2  UNL     1      -9.421   1.045  -0.071  1.00  0.00           H  
HETATM   33  H3  UNL     1      -8.687   0.199  -1.476  1.00  0.00           H  
HETATM   34  H4  UNL     1      -7.631  -1.424   0.086  1.00  0.00           H  
HETATM   35  H5  UNL     1      -8.098  -1.649   2.279  1.00  0.00           H  
HETATM   36  H6  UNL     1      -8.638   0.080   2.463  1.00  0.00           H  
HETATM   37  H7  UNL     1      -9.715  -1.048   1.603  1.00  0.00           H  
HETATM   38  H8  UNL     1      -5.783  -1.875  -0.116  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.371  -2.139  -0.385  1.00  0.00           H  
HETATM   40  H10 UNL     1       0.985   2.762   0.608  1.00  0.00           H  
HETATM   41  H11 UNL     1       3.046   4.067   0.801  1.00  0.00           H  
HETATM   42  H12 UNL     1       5.209   2.977   0.377  1.00  0.00           H  
HETATM   43  H13 UNL     1       3.347  -1.748   0.349  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.848  -1.468  -1.343  1.00  0.00           H  
HETATM   45  H15 UNL     1       5.048  -1.142  -1.977  1.00  0.00           H  
HETATM   46  H16 UNL     1       5.489  -1.935  -0.401  1.00  0.00           H  
HETATM   47  H17 UNL     1       6.072   0.019   0.590  1.00  0.00           H  
HETATM   48  H18 UNL     1       6.604   1.791  -1.062  1.00  0.00           H  
HETATM   49  H19 UNL     1       7.083  -1.045  -1.812  1.00  0.00           H  
HETATM   50  H20 UNL     1       8.025   0.286  -2.544  1.00  0.00           H  
HETATM   51  H21 UNL     1       8.003  -0.580   0.420  1.00  0.00           H  
HETATM   52  H22 UNL     1       8.860   0.841  -0.206  1.00  0.00           H  
HETATM   53  H23 UNL     1       9.921  -1.329   0.015  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.743   1.884   0.726  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   34
CONECT    3   35   36   37
CONECT    4    5
CONECT    5    6    6   28
CONECT    6    7   38
CONECT    7    8    8   39
CONECT    8    9   27
CONECT    9   10   10   26
CONECT   10   11
CONECT   11   12   25   25
CONECT   12   13   13   17
CONECT   13   14   40
CONECT   14   15   15   41
CONECT   15   16   42
CONECT   16   17   17   20
CONECT   17   18
CONECT   18   19   43   44
CONECT   19   20   45   46
CONECT   20   21   47
CONECT   21   22   48
CONECT   22   23   49   50
CONECT   23   24   51   52
CONECT   24   53
CONECT   25   26
CONECT   27   28   28   54
CONECT   28   29
CONECT   29   30   30   30
END

HMDB0256027
     RDKit          3D
Ozanimod
 54 57  0  0  0  0  0  0  0  0999 V2000
   -9.0988    0.0542   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0020   -0.4801    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6685   -0.8006    1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9974    0.4495    0.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6661    0.2113    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1481   -0.9991    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741   -1.1701   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -0.1355    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470   -0.3029    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    0.6666    0.1937 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997    0.1832   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    0.9353    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    2.2628    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826    2.9959    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819    2.3942    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3182    1.0502   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521    0.3277   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915   -1.0594   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479   -1.0846   -0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5103    0.1988   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3672    0.8304   -1.3397 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4910   -0.0118   -1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4516   -0.1385   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5223   -0.9736   -0.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -1.1015   -0.3650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -1.3531   -0.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439    1.0648    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7798    1.2906    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2925    2.5725    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7173    3.5978    1.4705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9247   -0.6603   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4206    1.0455   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6873    0.1994   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6314   -1.4236    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0975   -1.6485    2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6375    0.0798    2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7148   -1.0479    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7833   -1.8749   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713   -2.1386   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849    2.7624    0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    4.0670    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092    2.9768    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473   -1.7478    0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483   -1.4683   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481   -1.1416   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -1.9348   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724    0.0186    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044    1.7914   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826   -1.0448   -1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0248    0.2856   -2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0030   -0.5797    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8603    0.8409   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9214   -1.3293    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429    1.8842    0.7264 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
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 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  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 11 25  2  0
 25 26  1  0
  8 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  3  0
 28  5  1  0
 26  9  1  0
 17 12  1  0
 20 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  6 38  1  0
  7 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 27 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₄N₄O₃

Average Molecular Weight

404.47

Monoisotopic Molecular Weight

404.184840649

IUPAC Name

5-(3-{1-[(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl}-1,2,4-oxadiazol-5-yl)-2-(propan-2-yloxy)benzonitrile

Traditional Name

5-(3-{1-[(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl}-1,2,4-oxadiazol-5-yl)-2-isopropoxybenzonitrile

CAS Registry Number

Not Available

SMILES

CC(C)OC1=C(C=C(C=C1)C1=NC(=NO1)C1=C2CCC(NCCO)C2=CC=C1)C#N

InChI Identifier

InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3

InChI Key

XRVDGNKRPOAQTN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Oxadiazoles

Direct Parent

Phenyloxadiazoles

Alternative Parents

Substituents

Phenyl-1,2,4-oxadiazole
Indane
Phenoxy compound
Benzonitrile
Phenol ether
Alkyl aryl ether
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
1,2-aminoalcohol
Alkanolamine
Secondary aliphatic amine
Ether
Oxacycle
Carbonitrile
Nitrile
Azacycle
Secondary amine
Organic nitrogen compound
Alcohol
Organic oxygen compound
Amine
Organonitrogen compound
Organooxygen compound
Cyanide
Primary alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	2.81	ALOGPS
logP	3.96	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	15.6	ChemAxon
pKa (Strongest Basic)	8.96	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	104.2 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	135.66 m³·mol⁻¹	ChemAxon
Polarizability	45.51 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
DeepCCS	[M+H]+	195.036	30932474
DeepCCS	[M-H]-	192.678	30932474
DeepCCS	[M-2H]-	226.439	30932474
DeepCCS	[M+Na]+	201.667	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ozanimod	CC(C)OC1=C(C=C(C=C1)C1=NC(=NO1)C1=C2CCC(NCCO)C2=CC=C1)C#N	4458.3	Standard polar	33892256
Ozanimod	CC(C)OC1=C(C=C(C=C1)C1=NC(=NO1)C1=C2CCC(NCCO)C2=CC=C1)C#N	3541.9	Standard non polar	33892256
Ozanimod	CC(C)OC1=C(C=C(C=C1)C1=NC(=NO1)C1=C2CCC(NCCO)C2=CC=C1)C#N	3763.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ozanimod,2TMS,isomer #1	CC(C)OC1=CC=C(C2=NC(C3=CC=CC4=C3CCC4N(CCO[Si](C)(C)C)[Si](C)(C)C)=NO2)C=C1C#N	3686.3	Semi standard non polar	33892256
Ozanimod,2TMS,isomer #1	CC(C)OC1=CC=C(C2=NC(C3=CC=CC4=C3CCC4N(CCO[Si](C)(C)C)[Si](C)(C)C)=NO2)C=C1C#N	3640.7	Standard non polar	33892256
Ozanimod,2TMS,isomer #1	CC(C)OC1=CC=C(C2=NC(C3=CC=CC4=C3CCC4N(CCO[Si](C)(C)C)[Si](C)(C)C)=NO2)C=C1C#N	4593.5	Standard polar	33892256
Ozanimod,2TBDMS,isomer #1	CC(C)OC1=CC=C(C2=NC(C3=CC=CC4=C3CCC4N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NO2)C=C1C#N	4066.0	Semi standard non polar	33892256
Ozanimod,2TBDMS,isomer #1	CC(C)OC1=CC=C(C2=NC(C3=CC=CC4=C3CCC4N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NO2)C=C1C#N	4027.2	Standard non polar	33892256
Ozanimod,2TBDMS,isomer #1	CC(C)OC1=CC=C(C2=NC(C3=CC=CC4=C3CCC4N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NO2)C=C1C#N	4657.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ozanimod GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w30-1429000000-c4644609a0d71050a8d9	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ozanimod GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ozanimod GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ozanimod GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ozanimod GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ozanimod GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

64880264

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25110515

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Ozanimod (HMDB0256027)

MOL for HMDB0256027 (Ozanimod)

3D MOL for HMDB0256027 (Ozanimod)

3D SDF for HMDB0256027 (Ozanimod)

3D-SDF for HMDB0256027 (Ozanimod)

PDB for HMDB0256027 (Ozanimod)

3D PDB for HMDB0256027 (Ozanimod)

SMILES for HMDB0256027 (Ozanimod)

INCHI for HMDB0256027 (Ozanimod)

Structure for HMDB0256027 (Ozanimod)

3D Structure for HMDB0256027 (Ozanimod)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra