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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:50:51 UTC

Update Date

2022-03-07 02:57:14 UTC

HMDB ID

HMDB0041970

Secondary Accession Numbers

HMDB41970

Metabolite Identification

Common Name

Oxmetidine

Description

Oxmetidine, also known as SK and F 92994, belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review a significant number of articles have been published on Oxmetidine.

Structure

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

 
  Mrv1652309081719082D          

 28 31  0  0  0  0            999 V2000
   32.1828  -16.9402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1828  -17.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8867  -18.1825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6320  -17.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6320  -16.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8867  -16.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0399  -16.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3360  -16.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0399  -17.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7852  -18.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4892  -17.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4892  -16.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2759  -18.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.7728  -17.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2759  -16.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.7852  -16.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4788  -18.1825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7334  -17.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0295  -18.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3256  -17.7684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.5802  -18.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8762  -17.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8867  -15.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8762  -16.9402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0895  -16.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5926  -17.3543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0895  -18.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8411  -18.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 15  1  0  0  0  0
 10 11  2  0  0  0  0
 12 16  2  0  0  0  0
  7 16  1  0  0  0  0
  2 17  1  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
 21 22  1  0  0  0  0
  6 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0041970
     RDKit          3D
Oxmetidine
 49 52  0  0  0  0  0  0  0  0999 V2000
   -7.1945   -1.5878    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7518   -0.8741    1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4364   -0.1489    2.5667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6075    0.4078    3.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3401    0.0029    3.1196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4019   -0.7802    2.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769   -1.6021    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104   -0.8814   -0.3914 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932    0.8027   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3754    0.8809   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -0.0490   -0.4900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958   -0.0726   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214   -0.9704   -0.5048 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801   -0.9428   -1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582   -1.7713   -0.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791   -0.0379   -1.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925   -0.1335   -2.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086    0.0439   -1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    0.9818   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217    1.1618    0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4460    0.3435    0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379   -0.6079   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176   -0.7469   -1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -1.2823    0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5504   -0.5208    1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712    0.1903    1.8180 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652    0.8574   -2.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    0.7906   -1.8944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9113   -0.9651   -0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8197   -2.5924    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3279   -1.5821    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4756    0.0048    2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9538    1.0291    4.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949   -1.3782    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560   -2.6509    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435    1.1443    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197    1.4783   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949    0.7060   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593    1.9400   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285   -0.7283    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0201   -1.1057   -2.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550    0.6819   -3.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747    1.6193   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867    1.8430    1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1581   -1.5158   -1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3367    0.1243    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9918   -1.2839    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989    1.6140   -3.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110    1.4863   -2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 16 27  2  0
 27 28  1  0
  6  2  2  0
 28 12  1  0
 23 18  1  0
 26 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 23 45  1  0
 25 46  1  0
 25 47  1  0
 27 48  1  0
 28 49  1  0
M  END

 
  Mrv1652309081719082D          

 28 31  0  0  0  0            999 V2000
   32.1828  -16.9402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1828  -17.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8867  -18.1825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6320  -17.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6320  -16.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8867  -16.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0399  -16.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3360  -16.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0399  -17.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7852  -18.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4892  -17.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4892  -16.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2759  -18.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.7728  -17.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2759  -16.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.7852  -16.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4788  -18.1825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7334  -17.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0295  -18.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3256  -17.7684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.5802  -18.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8762  -17.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8867  -15.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8762  -16.9402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0895  -16.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5926  -17.3543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0895  -18.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8411  -18.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 15  1  0  0  0  0
 10 11  2  0  0  0  0
 12 16  2  0  0  0  0
  7 16  1  0  0  0  0
  2 17  1  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
 21 22  1  0  0  0  0
  6 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041970

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CSCCNC2=NC(=O)C(CC3=CC=C4OCOC4=C3)=CN2)N=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N5O3S/c1-12-15(23-10-22-12)9-28-5-4-20-19-21-8-14(18(25)24-19)6-13-2-3-16-17(7-13)27-11-26-16/h2-3,7-8,10H,4-6,9,11H2,1H3,(H,22,23)(H2,20,21,24,25)

> <INCHI_KEY>
YTBDPHYVGACIPC-UHFFFAOYSA-N

> <FORMULA>
C19H21N5O3S

> <MOLECULAR_WEIGHT>
399.467

> <EXACT_MASS>
399.136510253

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
42.30474399684633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)amino]-1,4-dihydropyrimidin-4-one

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.1163713996666673

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.15731690040029

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.302647422526157

> <JCHEM_PKA_STRONGEST_BASIC>
6.911820031671478

> <JCHEM_POLAR_SURFACE_AREA>
100.63000000000002

> <JCHEM_REFRACTIVITY>
107.01149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxmetidine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041970
     RDKit          3D
Oxmetidine
 49 52  0  0  0  0  0  0  0  0999 V2000
   -7.1945   -1.5878    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7518   -0.8741    1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4364   -0.1489    2.5667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6075    0.4078    3.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3401    0.0029    3.1196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4019   -0.7802    2.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769   -1.6021    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104   -0.8814   -0.3914 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932    0.8027   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3754    0.8809   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -0.0490   -0.4900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958   -0.0726   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214   -0.9704   -0.5048 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801   -0.9428   -1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582   -1.7713   -0.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791   -0.0379   -1.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925   -0.1335   -2.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086    0.0439   -1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    0.9818   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217    1.1618    0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4460    0.3435    0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379   -0.6079   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176   -0.7469   -1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -1.2823    0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5504   -0.5208    1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712    0.1903    1.8180 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652    0.8574   -2.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    0.7906   -1.8944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9113   -0.9651   -0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8197   -2.5924    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3279   -1.5821    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4756    0.0048    2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9538    1.0291    4.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949   -1.3782    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560   -2.6509    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435    1.1443    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197    1.4783   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949    0.7060   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593    1.9400   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285   -0.7283    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0201   -1.1057   -2.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550    0.6819   -3.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747    1.6193   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867    1.8430    1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1581   -1.5158   -1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3367    0.1243    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9918   -1.2839    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989    1.6140   -3.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110    1.4863   -2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 16 27  2  0
 27 28  1  0
  6  2  2  0
 28 12  1  0
 23 18  1  0
 26 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 23 45  1  0
 25 46  1  0
 25 47  1  0
 27 48  1  0
 28 49  1  0
M  END

HEADER    PROTEIN                                 08-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-17         0                                  
HETATM    1  N   UNK     0      60.075 -31.622   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      60.075 -33.168   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      61.388 -33.941   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      62.780 -33.168   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      62.780 -31.622   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      61.388 -30.849   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      65.408 -31.622   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      64.094 -30.849   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      65.408 -33.168   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      66.799 -33.941   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      68.113 -33.168   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      68.113 -31.622   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      69.582 -33.631   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      70.509 -32.395   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      69.582 -31.158   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      66.799 -30.849   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      58.760 -33.941   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      57.369 -33.168   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      56.055 -33.941   0.000  0.00  0.00           C+0
HETATM   20  S   UNK     0      54.741 -33.168   0.000  0.00  0.00           S+0
HETATM   21  C   UNK     0      53.350 -33.941   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      52.036 -33.168   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      61.388 -29.303   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      52.036 -31.622   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      50.567 -31.158   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      49.640 -32.395   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      50.567 -33.631   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      50.103 -35.100   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    1   23                                                  
CONECT    7    8    9   16                                                  
CONECT    8    7    5                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   12   13   10                                                  
CONECT   12   11   15   16                                                  
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   12                                                       
CONECT   16   12    7                                                       
CONECT   17    2   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   24   27                                                  
CONECT   23    6                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0041970
HETATM    1  C1  UNL     1      -7.195  -1.588   0.464  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.752  -0.874   1.699  1.00  0.00           C  
HETATM    3  N1  UNL     1      -7.436  -0.149   2.567  1.00  0.00           N  
HETATM    4  C3  UNL     1      -6.607   0.408   3.458  1.00  0.00           C  
HETATM    5  N2  UNL     1      -5.340   0.003   3.120  1.00  0.00           N  
HETATM    6  C4  UNL     1      -5.402  -0.780   2.060  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.377  -1.602   1.305  1.00  0.00           C  
HETATM    8  S1  UNL     1      -4.310  -0.881  -0.391  1.00  0.00           S  
HETATM    9  C6  UNL     1      -3.693   0.803  -0.354  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.375   0.881  -1.034  1.00  0.00           C  
HETATM   11  N3  UNL     1      -1.436  -0.049  -0.490  1.00  0.00           N  
HETATM   12  C8  UNL     1      -0.096  -0.073  -0.974  1.00  0.00           C  
HETATM   13  N4  UNL     1       0.821  -0.970  -0.505  1.00  0.00           N  
HETATM   14  C9  UNL     1       2.080  -0.943  -1.002  1.00  0.00           C  
HETATM   15  O1  UNL     1       2.958  -1.771  -0.581  1.00  0.00           O  
HETATM   16  C10 UNL     1       2.479  -0.038  -1.966  1.00  0.00           C  
HETATM   17  C11 UNL     1       3.892  -0.133  -2.500  1.00  0.00           C  
HETATM   18  C12 UNL     1       4.809   0.044  -1.335  1.00  0.00           C  
HETATM   19  C13 UNL     1       4.550   0.982  -0.352  1.00  0.00           C  
HETATM   20  C14 UNL     1       5.322   1.162   0.753  1.00  0.00           C  
HETATM   21  C15 UNL     1       6.446   0.344   0.893  1.00  0.00           C  
HETATM   22  C16 UNL     1       6.738  -0.608  -0.088  1.00  0.00           C  
HETATM   23  C17 UNL     1       5.918  -0.747  -1.185  1.00  0.00           C  
HETATM   24  O2  UNL     1       7.889  -1.282   0.248  1.00  0.00           O  
HETATM   25  C18 UNL     1       8.550  -0.521   1.233  1.00  0.00           C  
HETATM   26  O3  UNL     1       7.471   0.190   1.818  1.00  0.00           O  
HETATM   27  C19 UNL     1       1.565   0.857  -2.429  1.00  0.00           C  
HETATM   28  N5  UNL     1       0.306   0.791  -1.894  1.00  0.00           N  
HETATM   29  H1  UNL     1      -6.911  -0.965  -0.416  1.00  0.00           H  
HETATM   30  H2  UNL     1      -6.820  -2.592   0.409  1.00  0.00           H  
HETATM   31  H3  UNL     1      -8.328  -1.582   0.447  1.00  0.00           H  
HETATM   32  H4  UNL     1      -8.476   0.005   2.557  1.00  0.00           H  
HETATM   33  H5  UNL     1      -6.954   1.029   4.262  1.00  0.00           H  
HETATM   34  H6  UNL     1      -3.395  -1.378   1.767  1.00  0.00           H  
HETATM   35  H7  UNL     1      -4.556  -2.651   1.268  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.543   1.144   0.716  1.00  0.00           H  
HETATM   37  H9  UNL     1      -4.420   1.478  -0.891  1.00  0.00           H  
HETATM   38  H10 UNL     1      -2.495   0.706  -2.156  1.00  0.00           H  
HETATM   39  H11 UNL     1      -1.959   1.940  -1.010  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.728  -0.728   0.260  1.00  0.00           H  
HETATM   41  H13 UNL     1       4.020  -1.106  -2.954  1.00  0.00           H  
HETATM   42  H14 UNL     1       4.155   0.682  -3.197  1.00  0.00           H  
HETATM   43  H15 UNL     1       3.675   1.619  -0.543  1.00  0.00           H  
HETATM   44  H16 UNL     1       5.087   1.843   1.541  1.00  0.00           H  
HETATM   45  H17 UNL     1       6.158  -1.516  -1.926  1.00  0.00           H  
HETATM   46  H18 UNL     1       9.337   0.124   0.807  1.00  0.00           H  
HETATM   47  H19 UNL     1       8.992  -1.284   1.945  1.00  0.00           H  
HETATM   48  H20 UNL     1       1.799   1.614  -3.186  1.00  0.00           H  
HETATM   49  H21 UNL     1      -0.411   1.486  -2.235  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    6    6
CONECT    3    4   32
CONECT    4    5    5   33
CONECT    5    6
CONECT    6    7
CONECT    7    8   34   35
CONECT    8    9
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   40
CONECT   12   13   13   28
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   27   27
CONECT   17   18   41   42
CONECT   18   19   19   23
CONECT   19   20   43
CONECT   20   21   21   44
CONECT   21   22   26
CONECT   22   23   23   24
CONECT   23   45
CONECT   24   25
CONECT   25   26   46   47
CONECT   27   28   48
CONECT   28   49
END

HMDB0041970
     RDKit          3D
Oxmetidine
 49 52  0  0  0  0  0  0  0  0999 V2000
   -7.1945   -1.5878    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7518   -0.8741    1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4364   -0.1489    2.5667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6075    0.4078    3.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3401    0.0029    3.1196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4019   -0.7802    2.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769   -1.6021    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104   -0.8814   -0.3914 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932    0.8027   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3754    0.8809   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -0.0490   -0.4900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958   -0.0726   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214   -0.9704   -0.5048 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801   -0.9428   -1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582   -1.7713   -0.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791   -0.0379   -1.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925   -0.1335   -2.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086    0.0439   -1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    0.9818   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217    1.1618    0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4460    0.3435    0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379   -0.6079   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176   -0.7469   -1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -1.2823    0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5504   -0.5208    1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712    0.1903    1.8180 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652    0.8574   -2.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    0.7906   -1.8944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9113   -0.9651   -0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8197   -2.5924    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3279   -1.5821    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4756    0.0048    2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9538    1.0291    4.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949   -1.3782    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560   -2.6509    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435    1.1443    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197    1.4783   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949    0.7060   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593    1.9400   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285   -0.7283    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0201   -1.1057   -2.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550    0.6819   -3.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747    1.6193   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867    1.8430    1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1581   -1.5158   -1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3367    0.1243    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9918   -1.2839    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989    1.6140   -3.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110    1.4863   -2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 16 27  2  0
 27 28  1  0
  6  2  2  0
 28 12  1  0
 23 18  1  0
 26 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 23 45  1  0
 25 46  1  0
 25 47  1  0
 27 48  1  0
 28 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Oxmetidina	ChEBI
Oxmetidinum	ChEBI
5-(1,3-Benzodioxol-5-ylmethyl)-2-[(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)amino]pyrimidin-4(1H)-one	HMDB
Oxmetidine hydrochloride	HMDB
Oxmetidine dihydrochloride	HMDB
SK And F 92994	HMDB
SK And F-92994	HMDB

Chemical Formula

C₁₉H₂₁N₅O₃S

Average Molecular Weight

399.467

Monoisotopic Molecular Weight

399.136510253

IUPAC Name

5-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)amino]-1,4-dihydropyrimidin-4-one

Traditional Name

oxmetidine

CAS Registry Number

72830-39-8

SMILES

CC1=C(CSCCNC2=NC(=O)C(CC3=CC=C4OCOC4=C3)=CN2)N=CN1

InChI Identifier

InChI=1S/C19H21N5O3S/c1-12-15(23-10-22-12)9-28-5-4-20-19-21-8-14(18(25)24-19)6-13-2-3-16-17(7-13)27-11-26-16/h2-3,7-8,10H,4-6,9,11H2,1H3,(H,22,23)(H2,20,21,24,25)

InChI Key

YTBDPHYVGACIPC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Aminopyrimidine
Pyrimidone
Secondary aliphatic/aromatic amine
Hydropyrimidine
Pyrimidine
Benzenoid
Azole
Imidazole
Heteroaromatic compound
Lactam
Sulfenyl compound
Thioether
Secondary amine
Azacycle
Dialkylthioether
Oxacycle
Acetal
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Amine
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

imidazoles (CHEBI:7847 )
benzodioxoles (CHEBI:7847 )
pyrimidone (CHEBI:7847 )

Ontology

Not Available

Not Available

Not Available

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	2.11	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.064 g/L	ALOGPS
logP	1.38	ALOGPS
logP	1.12	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.3	ChemAxon
pKa (Strongest Basic)	6.91	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	100.63 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	107.01 m³·mol⁻¹	ChemAxon
Polarizability	42.3 Å³	ChemAxon
Number of Rings	4	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
DarkChem	[M+H]+	190.034	31661259
DarkChem	[M-H]-	188.83	31661259
DeepCCS	[M+H]+	194.051	30932474
DeepCCS	[M-H]-	191.693	30932474
DeepCCS	[M-2H]-	225.547	30932474
DeepCCS	[M+Na]+	200.9	30932474
AllCCS	[M+H]+	194.3	32859911
AllCCS	[M+H-H2O]+	191.7	32859911
AllCCS	[M+NH4]+	196.7	32859911
AllCCS	[M+Na]+	197.3	32859911
AllCCS	[M-H]-	191.1	32859911
AllCCS	[M+Na-2H]-	191.0	32859911
AllCCS	[M+HCOO]-	191.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oxmetidine	CC1=C(CSCCNC2=NC(=O)C(CC3=CC=C4OCOC4=C3)=CN2)N=CN1	4756.2	Standard polar	33892256
Oxmetidine	CC1=C(CSCCNC2=NC(=O)C(CC3=CC=C4OCOC4=C3)=CN2)N=CN1	3358.4	Standard non polar	33892256
Oxmetidine	CC1=C(CSCCNC2=NC(=O)C(CC3=CC=C4OCOC4=C3)=CN2)N=CN1	4170.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oxmetidine,1TMS,isomer #1	CC1=C(CSCCN(C2=NC(=O)C(CC3=CC=C4OCOC4=C3)=C[NH]2)[Si](C)(C)C)N=C[NH]1	3534.3	Semi standard non polar	33892256
Oxmetidine,1TMS,isomer #1	CC1=C(CSCCN(C2=NC(=O)C(CC3=CC=C4OCOC4=C3)=C[NH]2)[Si](C)(C)C)N=C[NH]1	3509.6	Standard non polar	33892256
Oxmetidine,1TMS,isomer #2	CC1=C(CSCCNC2=NC(=O)C(CC3=CC=C4OCOC4=C3)=CN2[Si](C)(C)C)N=C[NH]1	3732.2	Semi standard non polar	33892256
Oxmetidine,1TMS,isomer #2	CC1=C(CSCCNC2=NC(=O)C(CC3=CC=C4OCOC4=C3)=CN2[Si](C)(C)C)N=C[NH]1	3531.4	Standard non polar	33892256
Oxmetidine,1TMS,isomer #3	CC1=C(CSCCNC2=NC(=O)C(CC3=CC=C4OCOC4=C3)=C[NH]2)N=CN1[Si](C)(C)C	3754.6	Semi standard non polar	33892256
Oxmetidine,1TMS,isomer #3	CC1=C(CSCCNC2=NC(=O)C(CC3=CC=C4OCOC4=C3)=C[NH]2)N=CN1[Si](C)(C)C	3526.1	Standard non polar	33892256
Oxmetidine,2TMS,isomer #1	CC1=C(CSCCN(C2=NC(=O)C(CC3=CC=C4OCOC4=C3)=C[NH]2)[Si](C)(C)C)N=CN1[Si](C)(C)C	3657.8	Semi standard non polar	33892256
Oxmetidine,2TMS,isomer #1	CC1=C(CSCCN(C2=NC(=O)C(CC3=CC=C4OCOC4=C3)=C[NH]2)[Si](C)(C)C)N=CN1[Si](C)(C)C	3583.4	Standard non polar	33892256
Oxmetidine,2TMS,isomer #2	CC1=C(CSCCN(C2=NC(=O)C(CC3=CC=C4OCOC4=C3)=CN2[Si](C)(C)C)[Si](C)(C)C)N=C[NH]1	3664.9	Semi standard non polar	33892256
Oxmetidine,2TMS,isomer #2	CC1=C(CSCCN(C2=NC(=O)C(CC3=CC=C4OCOC4=C3)=CN2[Si](C)(C)C)[Si](C)(C)C)N=C[NH]1	3586.1	Standard non polar	33892256
Oxmetidine,2TMS,isomer #3	CC1=C(CSCCNC2=NC(=O)C(CC3=CC=C4OCOC4=C3)=CN2[Si](C)(C)C)N=CN1[Si](C)(C)C	3825.7	Semi standard non polar	33892256
Oxmetidine,2TMS,isomer #3	CC1=C(CSCCNC2=NC(=O)C(CC3=CC=C4OCOC4=C3)=CN2[Si](C)(C)C)N=CN1[Si](C)(C)C	3603.2	Standard non polar	33892256
Oxmetidine,3TMS,isomer #1	CC1=C(CSCCN(C2=NC(=O)C(CC3=CC=C4OCOC4=C3)=CN2[Si](C)(C)C)[Si](C)(C)C)N=CN1[Si](C)(C)C	3775.8	Semi standard non polar	33892256
Oxmetidine,3TMS,isomer #1	CC1=C(CSCCN(C2=NC(=O)C(CC3=CC=C4OCOC4=C3)=CN2[Si](C)(C)C)[Si](C)(C)C)N=CN1[Si](C)(C)C	3665.9	Standard non polar	33892256
Oxmetidine,1TBDMS,isomer #1	CC1=C(CSCCN(C2=NC(=O)C(CC3=CC=C4OCOC4=C3)=C[NH]2)[Si](C)(C)C(C)(C)C)N=C[NH]1	3735.6	Semi standard non polar	33892256
Oxmetidine,1TBDMS,isomer #1	CC1=C(CSCCN(C2=NC(=O)C(CC3=CC=C4OCOC4=C3)=C[NH]2)[Si](C)(C)C(C)(C)C)N=C[NH]1	3711.4	Standard non polar	33892256
Oxmetidine,1TBDMS,isomer #2	CC1=C(CSCCNC2=NC(=O)C(CC3=CC=C4OCOC4=C3)=CN2[Si](C)(C)C(C)(C)C)N=C[NH]1	3920.4	Semi standard non polar	33892256
Oxmetidine,1TBDMS,isomer #2	CC1=C(CSCCNC2=NC(=O)C(CC3=CC=C4OCOC4=C3)=CN2[Si](C)(C)C(C)(C)C)N=C[NH]1	3747.4	Standard non polar	33892256
Oxmetidine,1TBDMS,isomer #3	CC1=C(CSCCNC2=NC(=O)C(CC3=CC=C4OCOC4=C3)=C[NH]2)N=CN1[Si](C)(C)C(C)(C)C	3964.7	Semi standard non polar	33892256
Oxmetidine,1TBDMS,isomer #3	CC1=C(CSCCNC2=NC(=O)C(CC3=CC=C4OCOC4=C3)=C[NH]2)N=CN1[Si](C)(C)C(C)(C)C	3726.2	Standard non polar	33892256
Oxmetidine,2TBDMS,isomer #1	CC1=C(CSCCN(C2=NC(=O)C(CC3=CC=C4OCOC4=C3)=C[NH]2)[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	4036.2	Semi standard non polar	33892256
Oxmetidine,2TBDMS,isomer #1	CC1=C(CSCCN(C2=NC(=O)C(CC3=CC=C4OCOC4=C3)=C[NH]2)[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	3971.1	Standard non polar	33892256
Oxmetidine,2TBDMS,isomer #2	CC1=C(CSCCN(C2=NC(=O)C(CC3=CC=C4OCOC4=C3)=CN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C[NH]1	4042.2	Semi standard non polar	33892256
Oxmetidine,2TBDMS,isomer #2	CC1=C(CSCCN(C2=NC(=O)C(CC3=CC=C4OCOC4=C3)=CN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C[NH]1	3971.9	Standard non polar	33892256
Oxmetidine,2TBDMS,isomer #3	CC1=C(CSCCNC2=NC(=O)C(CC3=CC=C4OCOC4=C3)=CN2[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	4177.5	Semi standard non polar	33892256
Oxmetidine,2TBDMS,isomer #3	CC1=C(CSCCNC2=NC(=O)C(CC3=CC=C4OCOC4=C3)=CN2[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	4008.1	Standard non polar	33892256
Oxmetidine,3TBDMS,isomer #1	CC1=C(CSCCN(C2=NC(=O)C(CC3=CC=C4OCOC4=C3)=CN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	4308.2	Semi standard non polar	33892256
Oxmetidine,3TBDMS,isomer #1	CC1=C(CSCCN(C2=NC(=O)C(CC3=CC=C4OCOC4=C3)=CN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	4231.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Oxmetidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-9480000000-ed24ca097a3bfad630ca	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxmetidine GC-MS (1 TMS) - 70eV, Positive	splash10-0007-7309100000-8861df601bf34f76a800	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxmetidine 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 - Oxmetidine 10V, Negative-QTOF	splash10-002g-2679000000-46ee54e446fff1408cb3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxmetidine 20V, Negative-QTOF	splash10-0ffx-5589000000-010bf09a7b79ed3f3019	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxmetidine 40V, Negative-QTOF	splash10-0006-9020000000-42c13862fc87f1c4fe37	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxmetidine 10V, Negative-QTOF	splash10-0002-0039000000-5c443aeb619105a5dfff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxmetidine 20V, Negative-QTOF	splash10-0uk9-1196000000-7325c1dd66868d34316d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxmetidine 40V, Negative-QTOF	splash10-059x-9762000000-88b289dd217c1aa30656	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxmetidine 10V, Positive-QTOF	splash10-0uka-7483900000-5a7e882fa82a4c813b20	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxmetidine 20V, Positive-QTOF	splash10-0fba-7966100000-b65cd50ac38fd6af5a9d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxmetidine 40V, Positive-QTOF	splash10-0002-9741000000-bb6d7aa30e199bd761c1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxmetidine 10V, Positive-QTOF	splash10-0udi-0002900000-1ad196bf1733e533093d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxmetidine 20V, Positive-QTOF	splash10-0zfs-6329300000-c968ee4023ac6bccd3b7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxmetidine 40V, Positive-QTOF	splash10-0002-9325000000-0306d068208faf0152f2	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

46799

KEGG Compound ID

C11803

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Oxmetidine

METLIN ID

Not Available

PubChem Compound

51710

PDB ID

Not Available

ChEBI ID

7847

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 Oxmetidine (HMDB0041970)

MOL for HMDB0041970 (Oxmetidine)

3D MOL for HMDB0041970 (Oxmetidine)

3D SDF for HMDB0041970 (Oxmetidine)

3D-SDF for HMDB0041970 (Oxmetidine)

PDB for HMDB0041970 (Oxmetidine)

3D PDB for HMDB0041970 (Oxmetidine)

SMILES for HMDB0041970 (Oxmetidine)

INCHI for HMDB0041970 (Oxmetidine)

Structure for HMDB0041970 (Oxmetidine)

3D Structure for HMDB0041970 (Oxmetidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra