Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:09 UTC

Update Date

2022-03-07 02:53:22 UTC

HMDB ID

HMDB0032503

Secondary Accession Numbers

HMDB32503

Metabolite Identification

Common Name

Silica aerogel

Description

Silica aerogel belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on Silica aerogel.

Structure

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


  Mrv0541 05061306322D          

 30 32  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 15  1  1  0  0  0  0
 15  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16  2  1  0  0  0  0
 16 12  2  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 19 11  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 14  1  0  0  0  0
 21 17  1  0  0  0  0
 22 12  1  0  0  0  0
 24 16  1  0  0  0  0
 24 23  2  0  0  0  0
 25 22  2  0  0  0  0
 25 23  1  0  0  0  0
 26 20  2  0  0  0  0
 27 21  2  0  0  0  0
 28  3  1  0  0  0  0
 28 19  1  0  0  0  0
 29 13  1  0  0  0  0
 29 22  1  0  0  0  0
 30 14  1  0  0  0  0
 30 23  1  0  0  0  0
M  END

HMDB0032503
     RDKit          3D
Silica aerogel
 52 54  0  0  0  0  0  0  0  0999 V2000
    9.8751    0.3631    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0040    1.3027    0.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7366    0.9230   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056   -0.3671   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0325   -0.7745   -0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763    0.1400   -1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8259   -0.2142   -1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344   -1.3846   -1.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252    0.7748   -2.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023    0.1133   -2.4983 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4338   -0.2681   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241   -1.4949   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -1.7212    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -3.0353    1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9368   -0.6790    1.3118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580    0.5455    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699    1.8987    1.4731 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499    1.8502    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504    0.6327    1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624   -0.1766    1.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6106    0.3636    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3298    1.2168    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6239    0.9097   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2435   -0.2408    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6595   -0.5298   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5514   -1.1001    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2679   -0.7847    1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712    0.7164   -0.4006 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6157    1.4390   -1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8864    1.8227   -0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2189   -0.3855   -0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7688    0.9132    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4018   -0.1757    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506   -1.1121    0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798   -1.7901   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871    1.1568   -3.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    1.6555   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552   -2.3097   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -3.6829    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564   -3.5733    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -2.8934    2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1360    2.7608    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711    1.8732   -0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8164    2.1138   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1631    1.5889   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0134    0.2633   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6052   -1.4670   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2666   -0.6474    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0531   -2.0085    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7088   -1.4478    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376    2.1731   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1766    2.8655   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 16 28  2  0
  6 29  1  0
 29 30  2  0
 30  3  1  0
 28 11  1  0
 27 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 18 42  1  0
 18 43  1  0
 22 44  1  0
 23 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 29 51  1  0
 30 52  1  0
M  END


  Mrv0541 05061306322D          

 30 32  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 15  1  1  0  0  0  0
 15  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16  2  1  0  0  0  0
 16 12  2  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 19 11  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 14  1  0  0  0  0
 21 17  1  0  0  0  0
 22 12  1  0  0  0  0
 24 16  1  0  0  0  0
 24 23  2  0  0  0  0
 25 22  2  0  0  0  0
 25 23  1  0  0  0  0
 26 20  2  0  0  0  0
 27 21  2  0  0  0  0
 28  3  1  0  0  0  0
 28 19  1  0  0  0  0
 29 13  1  0  0  0  0
 29 22  1  0  0  0  0
 30 14  1  0  0  0  0
 30 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032503

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C(=O)CSC1=NC(SCC(=O)C2=CC=C(C)C=C2)=NC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22N2O3S2/c1-15-4-6-17(7-5-15)21(27)14-30-23-24-16(2)12-22(25-23)29-13-20(26)18-8-10-19(28-3)11-9-18/h4-12H,13-14H2,1-3H3

> <INCHI_KEY>
UCVZLNNJKDOOBO-UHFFFAOYSA-N

> <FORMULA>
C23H22N2O3S2

> <MOLECULAR_WEIGHT>
438.562

> <EXACT_MASS>
438.10718396

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.62428622414818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-methoxyphenyl)-2-[(6-methyl-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}pyrimidin-4-yl)sulfanyl]ethan-1-one

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
4.908310506000001

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.108935805591528

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.45559600624911

> <JCHEM_PKA_STRONGEST_BASIC>
2.5377537780777235

> <JCHEM_POLAR_SURFACE_AREA>
69.15

> <JCHEM_REFRACTIVITY>
124.69409999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-methoxyphenyl)-2-[(6-methyl-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}pyrimidin-4-yl)sulfanyl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032503
     RDKit          3D
Silica aerogel
 52 54  0  0  0  0  0  0  0  0999 V2000
    9.8751    0.3631    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0040    1.3027    0.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7366    0.9230   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056   -0.3671   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0325   -0.7745   -0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763    0.1400   -1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8259   -0.2142   -1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344   -1.3846   -1.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252    0.7748   -2.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023    0.1133   -2.4983 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4338   -0.2681   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241   -1.4949   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -1.7212    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -3.0353    1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9368   -0.6790    1.3118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580    0.5455    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699    1.8987    1.4731 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499    1.8502    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504    0.6327    1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624   -0.1766    1.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6106    0.3636    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3298    1.2168    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6239    0.9097   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2435   -0.2408    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6595   -0.5298   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5514   -1.1001    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2679   -0.7847    1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712    0.7164   -0.4006 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6157    1.4390   -1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8864    1.8227   -0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2189   -0.3855   -0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7688    0.9132    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4018   -0.1757    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506   -1.1121    0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798   -1.7901   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871    1.1568   -3.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    1.6555   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552   -2.3097   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -3.6829    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564   -3.5733    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -2.8934    2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1360    2.7608    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711    1.8732   -0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8164    2.1138   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1631    1.5889   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0134    0.2633   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6052   -1.4670   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2666   -0.6474    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0531   -2.0085    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7088   -1.4478    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376    2.1731   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1766    2.8655   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 16 28  2  0
  6 29  1  0
 29 30  2  0
 30  3  1  0
 28 11  1  0
 27 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 18 42  1  0
 18 43  1  0
 22 44  1  0
 23 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 29 51  1  0
 30 52  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  17.710   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       5.335   6.160   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       6.668   8.470   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334  16.170   0.000  0.00  0.00           O+0
HETATM   29  S   UNK     0       5.335  10.780   0.000  0.00  0.00           S+0
HETATM   30  S   UNK     0       8.002   6.160   0.000  0.00  0.00           S+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3   28                                                            
CONECT    4    6   15                                                       
CONECT    5    7   15                                                       
CONECT    6    4   17                                                       
CONECT    7    5   17                                                       
CONECT    8   10   18                                                       
CONECT    9   11   18                                                       
CONECT   10    8   19                                                       
CONECT   11    9   19                                                       
CONECT   12   16   22                                                       
CONECT   13   20   29                                                       
CONECT   14   21   30                                                       
CONECT   15    1    4    5                                                  
CONECT   16    2   12   24                                                  
CONECT   17    6    7   21                                                  
CONECT   18    8    9   20                                                  
CONECT   19   10   11   28                                                  
CONECT   20   13   18   26                                                  
CONECT   21   14   17   27                                                  
CONECT   22   12   25   29                                                  
CONECT   23   24   25   30                                                  
CONECT   24   16   23                                                       
CONECT   25   22   23                                                       
CONECT   26   20                                                            
CONECT   27   21                                                            
CONECT   28    3   19                                                       
CONECT   29   13   22                                                       
CONECT   30   14   23                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0032503
HETATM    1  C1  UNL     1       9.875   0.363   0.645  1.00  0.00           C  
HETATM    2  O1  UNL     1       9.004   1.303   0.056  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.737   0.923  -0.320  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.306  -0.367  -0.129  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.033  -0.775  -0.500  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.176   0.140  -1.075  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.826  -0.214  -1.490  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.434  -1.385  -1.317  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.925   0.775  -2.104  1.00  0.00           C  
HETATM   10  S1  UNL     1       1.302   0.113  -2.498  1.00  0.00           S  
HETATM   11  C8  UNL     1       0.434  -0.268  -0.998  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.424  -1.495  -0.377  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.270  -1.721   0.801  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.291  -3.035   1.483  1.00  0.00           C  
HETATM   15  N1  UNL     1      -0.937  -0.679   1.312  1.00  0.00           N  
HETATM   16  C12 UNL     1      -0.958   0.545   0.740  1.00  0.00           C  
HETATM   17  S2  UNL     1      -1.870   1.899   1.473  1.00  0.00           S  
HETATM   18  C13 UNL     1      -3.550   1.850   0.791  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.250   0.633   1.238  1.00  0.00           C  
HETATM   20  O3  UNL     1      -3.662  -0.177   1.981  1.00  0.00           O  
HETATM   21  C15 UNL     1      -5.611   0.364   0.828  1.00  0.00           C  
HETATM   22  C16 UNL     1      -6.330   1.217   0.003  1.00  0.00           C  
HETATM   23  C17 UNL     1      -7.624   0.910  -0.356  1.00  0.00           C  
HETATM   24  C18 UNL     1      -8.244  -0.241   0.084  1.00  0.00           C  
HETATM   25  C19 UNL     1      -9.660  -0.530  -0.337  1.00  0.00           C  
HETATM   26  C20 UNL     1      -7.551  -1.100   0.901  1.00  0.00           C  
HETATM   27  C21 UNL     1      -6.268  -0.785   1.251  1.00  0.00           C  
HETATM   28  N2  UNL     1      -0.271   0.716  -0.401  1.00  0.00           N  
HETATM   29  C22 UNL     1       5.616   1.439  -1.266  1.00  0.00           C  
HETATM   30  C23 UNL     1       6.886   1.823  -0.890  1.00  0.00           C  
HETATM   31  H1  UNL     1      10.219  -0.385  -0.105  1.00  0.00           H  
HETATM   32  H2  UNL     1      10.769   0.913   1.029  1.00  0.00           H  
HETATM   33  H3  UNL     1       9.402  -0.176   1.505  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.951  -1.112   0.320  1.00  0.00           H  
HETATM   35  H5  UNL     1       5.680  -1.790  -0.354  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.387   1.157  -3.057  1.00  0.00           H  
HETATM   37  H7  UNL     1       2.874   1.656  -1.424  1.00  0.00           H  
HETATM   38  H8  UNL     1       0.955  -2.310  -0.806  1.00  0.00           H  
HETATM   39  H9  UNL     1      -1.121  -3.683   1.136  1.00  0.00           H  
HETATM   40  H10 UNL     1       0.656  -3.573   1.229  1.00  0.00           H  
HETATM   41  H11 UNL     1      -0.283  -2.893   2.582  1.00  0.00           H  
HETATM   42  H12 UNL     1      -4.136   2.761   1.110  1.00  0.00           H  
HETATM   43  H13 UNL     1      -3.471   1.873  -0.318  1.00  0.00           H  
HETATM   44  H14 UNL     1      -5.816   2.114  -0.327  1.00  0.00           H  
HETATM   45  H15 UNL     1      -8.163   1.589  -0.998  1.00  0.00           H  
HETATM   46  H16 UNL     1     -10.013   0.263  -1.016  1.00  0.00           H  
HETATM   47  H17 UNL     1      -9.605  -1.467  -0.945  1.00  0.00           H  
HETATM   48  H18 UNL     1     -10.267  -0.647   0.567  1.00  0.00           H  
HETATM   49  H19 UNL     1      -8.053  -2.009   1.243  1.00  0.00           H  
HETATM   50  H20 UNL     1      -5.709  -1.448   1.891  1.00  0.00           H  
HETATM   51  H21 UNL     1       4.938   2.173  -1.725  1.00  0.00           H  
HETATM   52  H22 UNL     1       7.177   2.865  -1.066  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   30
CONECT    4    5   34
CONECT    5    6    6   35
CONECT    6    7   29
CONECT    7    8    8    9
CONECT    9   10   36   37
CONECT   10   11
CONECT   11   12   12   28
CONECT   12   13   38
CONECT   13   14   15   15
CONECT   14   39   40   41
CONECT   15   16
CONECT   16   17   28   28
CONECT   17   18
CONECT   18   19   42   43
CONECT   19   20   20   21
CONECT   21   22   22   27
CONECT   22   23   44
CONECT   23   24   24   45
CONECT   24   25   26
CONECT   25   46   47   48
CONECT   26   27   27   49
CONECT   27   50
CONECT   29   30   30   51
CONECT   30   52
END

HMDB0032503
     RDKit          3D
Silica aerogel
 52 54  0  0  0  0  0  0  0  0999 V2000
    9.8751    0.3631    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0040    1.3027    0.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7366    0.9230   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056   -0.3671   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0325   -0.7745   -0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763    0.1400   -1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8259   -0.2142   -1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344   -1.3846   -1.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252    0.7748   -2.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023    0.1133   -2.4983 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4338   -0.2681   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241   -1.4949   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -1.7212    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -3.0353    1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9368   -0.6790    1.3118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580    0.5455    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699    1.8987    1.4731 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499    1.8502    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504    0.6327    1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624   -0.1766    1.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6106    0.3636    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3298    1.2168    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6239    0.9097   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2435   -0.2408    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6595   -0.5298   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5514   -1.1001    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2679   -0.7847    1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712    0.7164   -0.4006 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6157    1.4390   -1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8864    1.8227   -0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2189   -0.3855   -0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7688    0.9132    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4018   -0.1757    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506   -1.1121    0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798   -1.7901   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871    1.1568   -3.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    1.6555   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552   -2.3097   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -3.6829    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564   -3.5733    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -2.8934    2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1360    2.7608    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711    1.8732   -0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8164    2.1138   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1631    1.5889   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0134    0.2633   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6052   -1.4670   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2666   -0.6474    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0531   -2.0085    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7088   -1.4478    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376    2.1731   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1766    2.8655   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 16 28  2  0
  6 29  1  0
 29 30  2  0
 30  3  1  0
 28 11  1  0
 27 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 18 42  1  0
 18 43  1  0
 22 44  1  0
 23 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 29 51  1  0
 30 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(4-Methoxyphenyl)-2-[(6-methyl-2-{[2-(4-methylphenyl)-2-oxoethyl]sulphanyl}pyrimidin-4-yl)sulphanyl]ethan-1-one	HMDB

Chemical Formula

C₂₃H₂₂N₂O₃S₂

Average Molecular Weight

438.562

Monoisotopic Molecular Weight

438.10718396

IUPAC Name

1-(4-methoxyphenyl)-2-[(6-methyl-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}pyrimidin-4-yl)sulfanyl]ethan-1-one

Traditional Name

1-(4-methoxyphenyl)-2-[(6-methyl-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}pyrimidin-4-yl)sulfanyl]ethanone

CAS Registry Number

102262-30-6

SMILES

COC1=CC=C(C=C1)C(=O)CSC1=NC(SCC(=O)C2=CC=C(C)C=C2)=NC(C)=C1

InChI Identifier

InChI=1S/C23H22N2O3S2/c1-15-4-6-17(7-5-15)21(27)14-30-23-24-16(2)12-22(25-23)29-13-20(26)18-8-10-19(28-3)11-9-18/h4-12H,13-14H2,1-3H3

InChI Key

UCVZLNNJKDOOBO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Phenoxy compound
Aryl thioether
Anisole
Benzoyl
Phenol ether
Methoxybenzene
Aryl alkyl ketone
Alkyl aryl ether
Toluene
Alkylarylthioether
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Heteroaromatic compound
Organoheterocyclic compound
Thioether
Azacycle
Ether
Sulfenyl compound
Organic nitrogen compound
Organosulfur compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032503)
Cell membrane (HMDB: HMDB0032503)

Source

Endogenous

Endogenous (HMDB: HMDB0032503)

Exogenous

Food

Food (HMDB: HMDB0032503)

Exogenous (HMDB: HMDB0032503)

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	0.0012 g/L	ALOGPS
logP	4.41	ALOGPS
logP	4.91	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	14.46	ChemAxon
pKa (Strongest Basic)	2.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.15 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	124.69 m³·mol⁻¹	ChemAxon
Polarizability	47.62 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	205.034	31661259
DarkChem	[M-H]-	201.707	31661259
DeepCCS	[M+H]+	206.617	30932474
DeepCCS	[M-H]-	204.259	30932474
DeepCCS	[M-2H]-	237.54	30932474
DeepCCS	[M+Na]+	212.769	30932474
AllCCS	[M+H]+	206.4	32859911
AllCCS	[M+H-H2O]+	204.1	32859911
AllCCS	[M+NH4]+	208.5	32859911
AllCCS	[M+Na]+	209.1	32859911
AllCCS	[M-H]-	192.6	32859911
AllCCS	[M+Na-2H]-	192.5	32859911
AllCCS	[M+HCOO]-	192.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Silica aerogel	COC1=CC=C(C=C1)C(=O)CSC1=NC(SCC(=O)C2=CC=C(C)C=C2)=NC(C)=C1	4406.8	Standard polar	33892256
Silica aerogel	COC1=CC=C(C=C1)C(=O)CSC1=NC(SCC(=O)C2=CC=C(C)C=C2)=NC(C)=C1	3871.6	Standard non polar	33892256
Silica aerogel	COC1=CC=C(C=C1)C(=O)CSC1=NC(SCC(=O)C2=CC=C(C)C=C2)=NC(C)=C1	4075.9	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 - Silica aerogel GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-2900000000-2f6de814a2ed57c5cb26	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Silica aerogel 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 - Silica aerogel 10V, Positive-QTOF	splash10-0019-0910800000-b99fbf149230280ce70c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silica aerogel 20V, Positive-QTOF	splash10-05o0-0960200000-c60185151b087cb5ada2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silica aerogel 40V, Positive-QTOF	splash10-00lr-1940100000-5afe64703e51819c2f57	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silica aerogel 10V, Negative-QTOF	splash10-000i-0520900000-f32216adc9ebc3521ffd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silica aerogel 20V, Negative-QTOF	splash10-0a4l-3981400000-53f3f37e3279f171431e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silica aerogel 40V, Negative-QTOF	splash10-0006-7920000000-c15e19f792487f75c425	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silica aerogel 10V, Positive-QTOF	splash10-000i-0033900000-6312c809237751155790	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silica aerogel 20V, Positive-QTOF	splash10-00kr-2941100000-f61f7ae51fd84570bd7e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silica aerogel 40V, Positive-QTOF	splash10-00dl-4922100000-f33346fd5bde9330dc20	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silica aerogel 10V, Negative-QTOF	splash10-000i-0000900000-9f3ea1e0fd82a90dfaf4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silica aerogel 20V, Negative-QTOF	splash10-000i-1980400000-5a40501e2e7253308d80	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silica aerogel 40V, Negative-QTOF	splash10-0006-5920000000-d97e305d0d62fa401d0f	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB010251

KNApSAcK ID

Not Available

Chemspider ID

977052

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Aerogel

METLIN ID

Not Available

PubChem Compound

1151680

PDB ID

Not Available

ChEBI ID

176123

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

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for Silica aerogel (HMDB0032503)

MOL for HMDB0032503 (Silica aerogel)

3D MOL for HMDB0032503 (Silica aerogel)

3D SDF for HMDB0032503 (Silica aerogel)

3D-SDF for HMDB0032503 (Silica aerogel)

PDB for HMDB0032503 (Silica aerogel)

3D PDB for HMDB0032503 (Silica aerogel)

SMILES for HMDB0032503 (Silica aerogel)

INCHI for HMDB0032503 (Silica aerogel)

Structure for HMDB0032503 (Silica aerogel)

3D Structure for HMDB0032503 (Silica aerogel)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra