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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 16:34:25 UTC

Update Date

2021-09-23 16:34:25 UTC

HMDB ID

HMDB0302283

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Arachin

Description

Arachin is a member of the class of compounds known as quinazolinamines. Quinazolinamines are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups. Arachin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Arachin can be found in peanut, which makes arachin a potential biomarker for the consumption of this food product. Kodashim or Kod'shim or Qodhashim (Hebrew: קדשים‎ "Holy Things") is the fifth Order in the Mishnah (also the Tosefta and Talmud). Of the six Orders of the Mishnah, it is the third longest. Kodoshim deals largely with the religious service within the Temple in Jerusalem, the qorbanot ("sacrificial offerings"), and other subjects considered or related to these "Holy Things" .

Structure

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


  Mrv0541 02241221452D          

 26 29  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   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
   -0.7145   -0.4125    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
   -1.4289    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
  8 26  1  0  0  0  0
M  END

HMDB0302283
     RDKit          3D
Arachin
 49 52  0  0  0  0  0  0  0  0999 V2000
    7.3139    1.4396    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2699    0.5036   -0.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9669    0.9412   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755    2.2108   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170    2.7022   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709    1.9019   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241    0.4566   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799   -0.3437   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    0.2649   -0.2206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -0.4400   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615    0.2064   -0.2609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361    0.0168   -1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4555    0.1712   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6487    1.6309   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928    2.1885    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969    1.1102    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144    0.4520    1.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736   -1.8756    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436   -2.5876    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696   -3.9661    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433   -4.5854    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405   -3.8742    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230   -2.5145    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6267   -1.7203    0.1379 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793   -0.0415   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803   -1.2285    0.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2130    2.0628    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3353    2.0981   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2647    0.8681    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4945    2.9183   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    3.7548   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519    2.2848   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481    0.8676   -2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534   -0.9173   -1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1980   -0.1446   -1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5630   -0.3960    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6874    2.1837   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5972    1.7848   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955    2.7776    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723    2.9066   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646    1.6661    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696   -0.6349    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708    0.8334    2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076    0.8255    2.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020   -2.0944    0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104   -4.5278    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874   -5.6435    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080   -4.3136    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255   -2.1793    0.2328 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
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  7 25  1  0
 25 26  2  0
 25  3  1  0
 24  8  1  0
 16 11  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 24 49  1  0
M  END


  Mrv0541 02241221452D          

 26 29  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   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
   -0.7145   -0.4125    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
   -1.4289    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302283

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C\C(=C2\NC3=CC=CC=C3C(=N2)N2CCCCC2C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H23N3O2/c1-14-8-5-6-13-24(14)21-15-9-3-4-11-17(15)22-20(23-21)16-10-7-12-18(26-2)19(16)25/h3-4,7,9-12,14,22H,5-6,8,13H2,1-2H3/b20-16+

> <INCHI_KEY>
KTIOABYZDCQABV-CAPFRKAQSA-N

> <FORMULA>
C21H23N3O2

> <MOLECULAR_WEIGHT>
349.4262

> <EXACT_MASS>
349.179026995

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.602960231422855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-6-[(2E)-4-(2-methylpiperidin-1-yl)-1,2-dihydroquinazolin-2-ylidene]cyclohexa-2,4-dien-1-one

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.230493564333332

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.382426562894059

> <JCHEM_PKA_STRONGEST_BASIC>
6.968613633377093

> <JCHEM_POLAR_SURFACE_AREA>
53.93000000000001

> <JCHEM_REFRACTIVITY>
117.3236

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-6-[(2E)-4-(2-methylpiperidin-1-yl)-1H-quinazolin-2-ylidene]cyclohexa-2,4-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302283
     RDKit          3D
Arachin
 49 52  0  0  0  0  0  0  0  0999 V2000
    7.3139    1.4396    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2699    0.5036   -0.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9669    0.9412   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755    2.2108   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170    2.7022   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709    1.9019   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241    0.4566   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799   -0.3437   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    0.2649   -0.2206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -0.4400   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615    0.2064   -0.2609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361    0.0168   -1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4555    0.1712   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6487    1.6309   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928    2.1885    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969    1.1102    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144    0.4520    1.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736   -1.8756    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436   -2.5876    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696   -3.9661    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433   -4.5854    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405   -3.8742    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230   -2.5145    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6267   -1.7203    0.1379 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793   -0.0415   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803   -1.2285    0.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2130    2.0628    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3353    2.0981   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2647    0.8681    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4945    2.9183   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    3.7548   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519    2.2848   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481    0.8676   -2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534   -0.9173   -1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1980   -0.1446   -1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5630   -0.3960    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6874    2.1837   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5972    1.7848   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955    2.7776    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723    2.9066   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646    1.6661    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696   -0.6349    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708    0.8334    2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076    0.8255    2.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020   -2.0944    0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104   -4.5278    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874   -5.6435    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080   -4.3136    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255   -2.1793    0.2328 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
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  7 25  1  0
 25 26  2  0
 25  3  1  0
 24  8  1  0
 16 11  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 24 49  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18                                                            
CONECT   20   10   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21    8                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0302283
HETATM    1  C1  UNL     1       7.314   1.440   0.015  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.270   0.504  -0.131  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.967   0.941  -0.231  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.676   2.211  -0.447  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.317   2.702  -0.557  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.271   1.902  -0.447  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.524   0.457  -0.203  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.480  -0.344  -0.093  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.188   0.265  -0.221  1.00  0.00           N  
HETATM   10  C8  UNL     1      -0.886  -0.440  -0.127  1.00  0.00           C  
HETATM   11  N2  UNL     1      -2.162   0.206  -0.261  1.00  0.00           N  
HETATM   12  C9  UNL     1      -3.036   0.017  -1.393  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.455   0.171  -0.917  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.649   1.631  -0.559  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.493   2.188   0.211  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.597   1.110   0.781  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.214   0.452   1.966  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.774  -1.876   0.113  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.944  -2.588   0.205  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.870  -3.966   0.435  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.643  -4.585   0.563  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.540  -3.874   0.471  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.423  -2.515   0.244  1.00  0.00           C  
HETATM   24  N3  UNL     1       1.627  -1.720   0.138  1.00  0.00           N  
HETATM   25  C21 UNL     1       3.879  -0.041  -0.092  1.00  0.00           C  
HETATM   26  O2  UNL     1       4.180  -1.228   0.111  1.00  0.00           O  
HETATM   27  H1  UNL     1       7.213   2.063   0.926  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.335   2.098  -0.863  1.00  0.00           H  
HETATM   29  H3  UNL     1       8.265   0.868   0.144  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.495   2.918  -0.546  1.00  0.00           H  
HETATM   31  H5  UNL     1       3.101   3.755  -0.735  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.252   2.285  -0.532  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.848   0.868  -2.117  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.853  -0.917  -1.960  1.00  0.00           H  
HETATM   35  H9  UNL     1      -5.198  -0.145  -1.668  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.563  -0.396   0.027  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.687   2.184  -1.537  1.00  0.00           H  
HETATM   38  H12 UNL     1      -5.597   1.785  -0.032  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.895   2.778   1.060  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.872   2.907  -0.392  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.665   1.666   1.108  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.170  -0.635   1.966  1.00  0.00           H  
HETATM   43  H17 UNL     1      -4.271   0.833   2.058  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.708   0.826   2.898  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.902  -2.094   0.103  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.810  -4.528   0.507  1.00  0.00           H  
HETATM   47  H21 UNL     1      -0.587  -5.643   0.739  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.508  -4.314   0.564  1.00  0.00           H  
HETATM   49  H23 UNL     1       2.525  -2.179   0.233  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   30
CONECT    5    6    6   31
CONECT    6    7   32
CONECT    7    8    8   25
CONECT    8    9   24
CONECT    9   10   10
CONECT   10   11   18
CONECT   11   12   16
CONECT   12   13   33   34
CONECT   13   14   35   36
CONECT   14   15   37   38
CONECT   15   16   39   40
CONECT   16   17   41
CONECT   17   42   43   44
CONECT   18   19   19   23
CONECT   19   20   45
CONECT   20   21   21   46
CONECT   21   22   47
CONECT   22   23   23   48
CONECT   23   24
CONECT   24   49
CONECT   25   26   26
END

HMDB0302283
     RDKit          3D
Arachin
 49 52  0  0  0  0  0  0  0  0999 V2000
    7.3139    1.4396    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2699    0.5036   -0.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9669    0.9412   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755    2.2108   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170    2.7022   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709    1.9019   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241    0.4566   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799   -0.3437   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    0.2649   -0.2206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -0.4400   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615    0.2064   -0.2609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361    0.0168   -1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4555    0.1712   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6487    1.6309   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928    2.1885    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969    1.1102    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144    0.4520    1.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736   -1.8756    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436   -2.5876    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696   -3.9661    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433   -4.5854    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405   -3.8742    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230   -2.5145    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6267   -1.7203    0.1379 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793   -0.0415   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803   -1.2285    0.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2130    2.0628    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3353    2.0981   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2647    0.8681    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4945    2.9183   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    3.7548   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519    2.2848   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481    0.8676   -2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534   -0.9173   -1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1980   -0.1446   -1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5630   -0.3960    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6874    2.1837   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5972    1.7848   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955    2.7776    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723    2.9066   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646    1.6661    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696   -0.6349    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708    0.8334    2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076    0.8255    2.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020   -2.0944    0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104   -4.5278    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874   -5.6435    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080   -4.3136    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255   -2.1793    0.2328 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
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  7 25  1  0
 25 26  2  0
 25  3  1  0
 24  8  1  0
 16 11  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 24 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₃N₃O₂

Average Molecular Weight

349.4262

Monoisotopic Molecular Weight

349.179026995

IUPAC Name

2-methoxy-6-[(2E)-4-(2-methylpiperidin-1-yl)-1,2-dihydroquinazolin-2-ylidene]cyclohexa-2,4-dien-1-one

Traditional Name

2-methoxy-6-[(2E)-4-(2-methylpiperidin-1-yl)-1H-quinazolin-2-ylidene]cyclohexa-2,4-dien-1-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C\C(=C2\NC3=CC=CC=C3C(=N2)N2CCCCC2C)C1=O

InChI Identifier

InChI=1S/C21H23N3O2/c1-14-8-5-6-13-24(14)21-15-9-3-4-11-17(15)22-20(23-21)16-10-7-12-18(26-2)19(16)25/h3-4,7,9-12,14,22H,5-6,8,13H2,1-2H3/b20-16+

InChI Key

KTIOABYZDCQABV-CAPFRKAQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolinamines

Alternative Parents

Substituents

Quinazolinamine
O-quinomethane
Quinomethane
Secondary aliphatic/aromatic amine
Piperidine
Benzenoid
Imidolactam
Vinylogous amide
Ketene acetal or derivatives
Ketone
Cyclic ketone
Amidine
Carboxylic acid amidine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Carboximidamide
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Amine
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Peanut (FooDB: FOOD00016)

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
logP	3.93	ALOGPS
logP	3.23	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.38	ChemAxon
pKa (Strongest Basic)	6.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	53.93 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	117.32 m³·mol⁻¹	ChemAxon
Polarizability	38.6 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	186.461	32859911
AllCCS	[M+H-H2O]+	183.54	32859911
AllCCS	[M+Na]+	189.935	32859911
AllCCS	[M+NH4]+	189.161	32859911
AllCCS	[M-H]-	185.543	32859911
AllCCS	[M+Na-2H]-	185.45	32859911
AllCCS	[M+HCOO]-	185.485	32859911
DeepCCS	[M+H]+	189.028	30932474
DeepCCS	[M-H]-	186.67	30932474
DeepCCS	[M-2H]-	220.448	30932474
DeepCCS	[M+Na]+	195.676	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Arachin,1TMS,isomer #1	COC1=CC=C/C(=C2\N=C(N3CCCCC3C)C3=CC=CC=C3N2[Si](C)(C)C)C1=O	3202.5	Semi standard non polar	33892256
Arachin,1TMS,isomer #1	COC1=CC=C/C(=C2\N=C(N3CCCCC3C)C3=CC=CC=C3N2[Si](C)(C)C)C1=O	2906.0	Standard non polar	33892256
Arachin,1TMS,isomer #1	COC1=CC=C/C(=C2\N=C(N3CCCCC3C)C3=CC=CC=C3N2[Si](C)(C)C)C1=O	4501.1	Standard polar	33892256
Arachin,1TBDMS,isomer #1	COC1=CC=C/C(=C2\N=C(N3CCCCC3C)C3=CC=CC=C3N2[Si](C)(C)C(C)(C)C)C1=O	3387.4	Semi standard non polar	33892256
Arachin,1TBDMS,isomer #1	COC1=CC=C/C(=C2\N=C(N3CCCCC3C)C3=CC=CC=C3N2[Si](C)(C)C(C)(C)C)C1=O	3096.0	Standard non polar	33892256
Arachin,1TBDMS,isomer #1	COC1=CC=C/C(=C2\N=C(N3CCCCC3C)C3=CC=CC=C3N2[Si](C)(C)C(C)(C)C)C1=O	4594.2	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachin 10V, Negative-QTOF	splash10-0002-0019000000-244b766da9dc1de60a45	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachin 20V, Negative-QTOF	splash10-0002-0129000000-c832b02a45357c9110a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachin 40V, Negative-QTOF	splash10-097l-4396000000-07b1631cfd2b855be550	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachin 10V, Negative-QTOF	splash10-0002-0039000000-c1fe76934bf71472464d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachin 20V, Negative-QTOF	splash10-0002-0029000000-3a843e8271b7cc8e0ac8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachin 40V, Negative-QTOF	splash10-000l-0198000000-9d00fd2879f8261d1fc8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachin 10V, Positive-QTOF	splash10-0udi-0009000000-9be141a40740b5e6dfc3	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachin 20V, Positive-QTOF	splash10-0udi-0039000000-6319143569825203da4c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachin 40V, Positive-QTOF	splash10-0uxr-3792000000-8d507cddb863d03c3884	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachin 10V, Positive-QTOF	splash10-0udi-0009000000-8a185c71309ae313b695	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachin 20V, Positive-QTOF	splash10-0udi-1039000000-db32b78047f487dfd725	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachin 40V, Positive-QTOF	splash10-01c0-1389000000-675940eeffd104434ace	2021-10-21	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

FDB004016

KNApSAcK ID

Not Available

Chemspider ID

4535361

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5389372

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Arachin (HMDB0302283)

MOL for HMDB0302283 (Arachin)

3D MOL for HMDB0302283 (Arachin)

3D SDF for HMDB0302283 (Arachin)

3D-SDF for HMDB0302283 (Arachin)

PDB for HMDB0302283 (Arachin)

3D PDB for HMDB0302283 (Arachin)

SMILES for HMDB0302283 (Arachin)

INCHI for HMDB0302283 (Arachin)

Structure for HMDB0302283 (Arachin)

3D Structure for HMDB0302283 (Arachin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra