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 17:45:36 UTC

Update Date

2022-03-07 02:53:07 UTC

HMDB ID

HMDB0031810

Secondary Accession Numbers

HMDB31810

Metabolite Identification

Common Name

Tridemorph

Description

Systemic eradicant cereal fungicide Tridemorph is a fungicide. It was developed in the 1960s by the German multinational BASF who sell tridemorph under the trade name Calixin. It is used to control the fungus Erysiphe graminis in cereals, Mycosphaerella species in bananas, and Caticum solmonicolor in tea. Tridemorph is applied onto many crops across the world, but very little data on usage and production is in the public domain. In high doses it has been shown to have teratogenic effects. These effect are manifested in edemas, hemorrhages, hematomas, abnormal development of the brain (hydrocephalia), visceral cranium (micrognathia, cleft palate) and genitourinary system (hydronephrosis), in decreased size of pelvic bones, shoulder girdle, front and hind limbs, etc. (PMID 7324433

Structure

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

HMDB0031810
     RDKit          3D
Tridemorph
 60 60  0  0  0  0  0  0  0  0999 V2000
    4.6212   -1.5952   -1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5748   -1.8083   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122   -0.5512   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891    0.5517    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    0.1945    1.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240    1.3375    1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015    1.7257    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399    0.6229    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    1.0579   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389    2.2347   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    1.9922    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372    0.8739    0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031    1.2102   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907    0.2024   -0.2945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2512   -1.0105   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2435   -2.1628   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281   -3.1703   -1.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5362   -1.6929   -0.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8366   -0.8420    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7723    0.2304   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6212   -0.0777    0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397   -0.7567   -1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1749   -1.3803   -2.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236   -2.5193   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9892   -2.2314    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3585   -2.5659   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0307   -0.7574    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9171   -0.2559   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    1.4440    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612    0.8717   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666   -0.0607    2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131   -0.7303    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907    1.1708    2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040    2.2307    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855    2.6283    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    2.0367   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384   -0.2903    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1245    0.3344    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387    0.1678   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    1.3282   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    2.6121   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    3.0873    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404    2.9301    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926    1.8855    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -0.1155    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779    0.8480    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728    1.3075   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935    2.1857    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -0.8733   -1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -1.3168   -0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1177   -2.6688    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391   -4.2115   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364   -3.1247   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4361   -2.8992   -2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4088   -1.3199    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7989   -0.1516   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4008    0.4390   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6369    1.1561    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210   -0.6345    1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0073    0.8768    1.2507 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  1  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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 14  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
M  END


  Mrv0541 05061306082D          

 21 21  0  0  0  0            999 V2000
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    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
   -0.7145    7.8375    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
    0.7145    7.8375    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
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 18  2  1  0  0  0  0
 18 16  1  0  0  0  0
 19  3  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031810

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCN1CC(C)OC(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3

> <INCHI_KEY>
YTOPFCCWCSOHFV-UHFFFAOYSA-N

> <FORMULA>
C19H39NO

> <MOLECULAR_WEIGHT>
297.5191

> <EXACT_MASS>
297.303164875

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.909933333457005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dimethyl-4-tridecylmorpholine

> <ALOGPS_LOGP>
6.99

> <JCHEM_LOGP>
6.129836063

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.356014901723668

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
93.18279999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kalinin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031810
     RDKit          3D
Tridemorph
 60 60  0  0  0  0  0  0  0  0999 V2000
    4.6212   -1.5952   -1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5748   -1.8083   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122   -0.5512   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891    0.5517    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    0.1945    1.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240    1.3375    1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015    1.7257    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399    0.6229    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    1.0579   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389    2.2347   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    1.9922    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372    0.8739    0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031    1.2102   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907    0.2024   -0.2945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2512   -1.0105   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2435   -2.1628   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281   -3.1703   -1.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5362   -1.6929   -0.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8366   -0.8420    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7723    0.2304   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6212   -0.0777    0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397   -0.7567   -1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1749   -1.3803   -2.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236   -2.5193   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9892   -2.2314    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3585   -2.5659   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0307   -0.7574    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9171   -0.2559   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    1.4440    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612    0.8717   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666   -0.0607    2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131   -0.7303    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907    1.1708    2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040    2.2307    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855    2.6283    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    2.0367   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384   -0.2903    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1245    0.3344    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387    0.1678   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    1.3282   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    2.6121   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    3.0873    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404    2.9301    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926    1.8855    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -0.1155    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779    0.8480    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728    1.3075   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935    2.1857    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -0.8733   -1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -1.3168   -0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1177   -2.6688    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391   -4.2115   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364   -3.1247   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4361   -2.8992   -2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4088   -1.3199    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7989   -0.1516   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4008    0.4390   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6369    1.1561    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210   -0.6345    1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0073    0.8768    1.2507 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  1  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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 14  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  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     -10.669  13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336  14.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  14.630   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       1.334  14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  16.940   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       6.668  14.630   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       9.336  16.170   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   20                                                       
CONECT   16   18   20                                                       
CONECT   17   19   20                                                       
CONECT   18    2   16   21                                                  
CONECT   19    3   17   21                                                  
CONECT   20   15   16   17                                                  
CONECT   21   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0031810
HETATM    1  C1  UNL     1       4.621  -1.595  -1.707  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.575  -1.808  -0.558  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.312  -0.551  -0.232  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.389   0.552   0.183  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.605   0.195   1.415  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.724   1.337   1.803  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.702   1.726   0.776  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.740   0.623   0.462  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.761   1.058  -0.591  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.039   2.235  -0.144  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.837   1.992   1.107  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.837   0.874   0.987  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.803   1.210  -0.117  1.00  0.00           C  
HETATM   14  N1  UNL     1      -3.791   0.202  -0.294  1.00  0.00           N  
HETATM   15  C14 UNL     1      -3.251  -1.011  -0.809  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.244  -2.163  -0.641  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.928  -3.170  -1.711  1.00  0.00           C  
HETATM   18  O1  UNL     1      -5.536  -1.693  -0.724  1.00  0.00           O  
HETATM   19  C17 UNL     1      -5.837  -0.842   0.307  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.772   0.230  -0.267  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.621  -0.078   0.830  1.00  0.00           C  
HETATM   22  H1  UNL     1       3.940  -0.757  -1.492  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.175  -1.380  -2.665  1.00  0.00           H  
HETATM   24  H3  UNL     1       4.024  -2.519  -1.917  1.00  0.00           H  
HETATM   25  H4  UNL     1       4.989  -2.231   0.285  1.00  0.00           H  
HETATM   26  H5  UNL     1       6.358  -2.566  -0.858  1.00  0.00           H  
HETATM   27  H6  UNL     1       7.031  -0.757   0.608  1.00  0.00           H  
HETATM   28  H7  UNL     1       6.917  -0.256  -1.120  1.00  0.00           H  
HETATM   29  H8  UNL     1       6.061   1.444   0.392  1.00  0.00           H  
HETATM   30  H9  UNL     1       4.761   0.872  -0.658  1.00  0.00           H  
HETATM   31  H10 UNL     1       5.267  -0.061   2.250  1.00  0.00           H  
HETATM   32  H11 UNL     1       4.013  -0.730   1.191  1.00  0.00           H  
HETATM   33  H12 UNL     1       3.291   1.171   2.799  1.00  0.00           H  
HETATM   34  H13 UNL     1       4.404   2.231   1.923  1.00  0.00           H  
HETATM   35  H14 UNL     1       2.186   2.628   1.170  1.00  0.00           H  
HETATM   36  H15 UNL     1       3.199   2.037  -0.153  1.00  0.00           H  
HETATM   37  H16 UNL     1       2.238  -0.290   0.083  1.00  0.00           H  
HETATM   38  H17 UNL     1       1.124   0.334   1.351  1.00  0.00           H  
HETATM   39  H18 UNL     1       0.139   0.168  -0.827  1.00  0.00           H  
HETATM   40  H19 UNL     1       1.286   1.328  -1.534  1.00  0.00           H  
HETATM   41  H20 UNL     1      -0.716   2.612  -0.977  1.00  0.00           H  
HETATM   42  H21 UNL     1       0.640   3.087   0.034  1.00  0.00           H  
HETATM   43  H22 UNL     1      -1.440   2.930   1.277  1.00  0.00           H  
HETATM   44  H23 UNL     1      -0.193   1.886   1.986  1.00  0.00           H  
HETATM   45  H24 UNL     1      -1.366  -0.116   0.886  1.00  0.00           H  
HETATM   46  H25 UNL     1      -2.378   0.848   1.968  1.00  0.00           H  
HETATM   47  H26 UNL     1      -2.273   1.308  -1.108  1.00  0.00           H  
HETATM   48  H27 UNL     1      -3.294   2.186   0.043  1.00  0.00           H  
HETATM   49  H28 UNL     1      -3.138  -0.873  -1.924  1.00  0.00           H  
HETATM   50  H29 UNL     1      -2.274  -1.317  -0.447  1.00  0.00           H  
HETATM   51  H30 UNL     1      -4.118  -2.669   0.334  1.00  0.00           H  
HETATM   52  H31 UNL     1      -4.139  -4.211  -1.389  1.00  0.00           H  
HETATM   53  H32 UNL     1      -2.836  -3.125  -1.910  1.00  0.00           H  
HETATM   54  H33 UNL     1      -4.436  -2.899  -2.653  1.00  0.00           H  
HETATM   55  H34 UNL     1      -6.409  -1.320   1.125  1.00  0.00           H  
HETATM   56  H35 UNL     1      -7.799  -0.152  -0.261  1.00  0.00           H  
HETATM   57  H36 UNL     1      -6.401   0.439  -1.290  1.00  0.00           H  
HETATM   58  H37 UNL     1      -6.637   1.156   0.316  1.00  0.00           H  
HETATM   59  H38 UNL     1      -4.121  -0.635   1.647  1.00  0.00           H  
HETATM   60  H39 UNL     1      -5.007   0.877   1.251  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   21
CONECT   15   16   49   50
CONECT   16   17   18   51
CONECT   17   52   53   54
CONECT   18   19
CONECT   19   20   21   55
CONECT   20   56   57   58
CONECT   21   59   60
END

HMDB0031810
     RDKit          3D
Tridemorph
 60 60  0  0  0  0  0  0  0  0999 V2000
    4.6212   -1.5952   -1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5748   -1.8083   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122   -0.5512   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891    0.5517    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    0.1945    1.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240    1.3375    1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015    1.7257    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399    0.6229    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    1.0579   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389    2.2347   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    1.9922    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372    0.8739    0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031    1.2102   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907    0.2024   -0.2945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2512   -1.0105   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2435   -2.1628   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281   -3.1703   -1.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5362   -1.6929   -0.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8366   -0.8420    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7723    0.2304   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6212   -0.0777    0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397   -0.7567   -1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1749   -1.3803   -2.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236   -2.5193   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9892   -2.2314    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3585   -2.5659   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0307   -0.7574    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9171   -0.2559   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    1.4440    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612    0.8717   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666   -0.0607    2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131   -0.7303    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907    1.1708    2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040    2.2307    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855    2.6283    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    2.0367   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384   -0.2903    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1245    0.3344    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387    0.1678   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    1.3282   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    2.6121   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    3.0873    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404    2.9301    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926    1.8855    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -0.1155    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779    0.8480    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728    1.3075   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935    2.1857    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -0.8733   -1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -1.3168   -0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1177   -2.6688    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391   -4.2115   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364   -3.1247   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4361   -2.8992   -2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4088   -1.3199    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7989   -0.1516   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4008    0.4390   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6369    1.1561    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210   -0.6345    1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0073    0.8768    1.2507 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  1  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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 14  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Tridecyl-2,6-dimethylmorpholine	ChEBI
2,6-Dimethyl-4-tridecylmorpholine	Kegg
2,6-Dimethyl-4-tridecyl-morpholine	HMDB
2,6-Dimethyl-N-tridecyl-morpholine	HMDB
4-Tridecyl-2,6-dimethylmorpholine	HMDB
BASF 220F	HMDB
Calixin	HMDB
Calixine	HMDB
Dimethyl-2,6 tridecyl-4 morpholine	HMDB
Elbamorph	HMDB
F 220 (Fungicide)	HMDB
Kalinin	HMDB
Kalixin	HMDB
N-Tridecyl-2,6-dimethylmorpholin	HMDB
Tridemorf	HMDB
Tridemorphe	HMDB
Tridemorph, (trans)-isomer	HMDB
Tridemorph, (cis)-isomer	HMDB

Chemical Formula

C₁₉H₃₉NO

Average Molecular Weight

297.5191

Monoisotopic Molecular Weight

297.303164875

IUPAC Name

2,6-dimethyl-4-tridecylmorpholine

Traditional Name

kalinin

CAS Registry Number

81412-43-3

SMILES

CCCCCCCCCCCCCN1CC(C)OC(C)C1

InChI Identifier

InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3

InChI Key

YTOPFCCWCSOHFV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxazinanes

Sub Class

Morpholines

Direct Parent

Morpholines

Alternative Parents

Substituents

Morpholine
Tertiary aliphatic amine
Tertiary amine
Oxacycle
Azacycle
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

tertiary amino compound (CHEBI:83365 )
morpholines (CHEBI:83365 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0031810)

Cellular substructure

Membrane (HMDB: HMDB0031810)

Source

Endogenous

Endogenous (HMDB: HMDB0031810)

Exogenous

Food

Food (HMDB: HMDB0031810)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	< 25 °C	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	0.00012 g/L	ALOGPS
logP	6.99	ALOGPS
logP	6.13	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	8.36	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.47 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	93.18 m³·mol⁻¹	ChemAxon
Polarizability	40.91 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DarkChem	[M+H]+	176.184	31661259
DarkChem	[M-H]-	177.374	31661259
DeepCCS	[M+H]+	186.09	30932474
DeepCCS	[M-H]-	182.802	30932474
DeepCCS	[M-2H]-	218.436	30932474
DeepCCS	[M+Na]+	194.726	30932474
AllCCS	[M+H]+	184.8	32859911
AllCCS	[M+H-H2O]+	182.0	32859911
AllCCS	[M+NH4]+	187.5	32859911
AllCCS	[M+Na]+	188.3	32859911
AllCCS	[M-H]-	184.4	32859911
AllCCS	[M+Na-2H]-	185.7	32859911
AllCCS	[M+HCOO]-	187.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tridemorph	CCCCCCCCCCCCCN1CC(C)OC(C)C1	2124.0	Standard polar	33892256
Tridemorph	CCCCCCCCCCCCCN1CC(C)OC(C)C1	2034.4	Standard non polar	33892256
Tridemorph	CCCCCCCCCCCCCN1CC(C)OC(C)C1	2080.6	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 - Tridemorph GC-MS (Non-derivatized) - 70eV, Positive	splash10-020r-8970000000-10ddc835f5b043e257a5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tridemorph GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tridemorph 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 - Tridemorph 10V, Positive-QTOF	splash10-0002-0190000000-9799a4d8461c70fcefaf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridemorph 20V, Positive-QTOF	splash10-0002-4890000000-6a7563ffc760f54b0da5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridemorph 40V, Positive-QTOF	splash10-06xx-9510000000-20032a1ff46485ee571d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridemorph 10V, Negative-QTOF	splash10-0002-0090000000-afb4a122996174422182	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridemorph 20V, Negative-QTOF	splash10-0002-0190000000-8ce67e1903c8e6897146	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridemorph 40V, Negative-QTOF	splash10-0a4i-9210000000-7ddceee3114005204dd5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridemorph 10V, Positive-QTOF	splash10-0002-0090000000-3ff27e40279a31454232	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridemorph 20V, Positive-QTOF	splash10-0002-1190000000-72908d7029f76602ff90	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridemorph 40V, Positive-QTOF	splash10-0006-9110000000-bdc65245b716d0424720	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridemorph 10V, Negative-QTOF	splash10-0002-0090000000-ca0fb58a7685fc0b781c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridemorph 20V, Negative-QTOF	splash10-0002-0090000000-aecc7081991bde11bad4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridemorph 40V, Negative-QTOF	splash10-03di-5970000000-0e0587eadcf6f9c6e9e8	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

FDB008484

KNApSAcK ID

Not Available

Chemspider ID

30142

KEGG Compound ID

C11285

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tridemorph

METLIN ID

Not Available

PubChem Compound

32518

PDB ID

Not Available

ChEBI ID

83365

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

Shtenberg AI, Zaeva GN, Rysina TZ, Gavrilenko EV: [Teratogenic effect of the fungicide calixin]. Vopr Pitan. 1981 Nov-Dec;(6):55-61. [PubMed:7324433 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Tridemorph (HMDB0031810)

MOL for HMDB0031810 (Tridemorph)

3D MOL for HMDB0031810 (Tridemorph)

3D SDF for HMDB0031810 (Tridemorph)

3D-SDF for HMDB0031810 (Tridemorph)

PDB for HMDB0031810 (Tridemorph)

3D PDB for HMDB0031810 (Tridemorph)

SMILES for HMDB0031810 (Tridemorph)

INCHI for HMDB0031810 (Tridemorph)

Structure for HMDB0031810 (Tridemorph)

3D Structure for HMDB0031810 (Tridemorph)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra