T-2 Tetraol
PubChem CID: 9904331
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| Compound Synonyms | T-2 Tetraol, 34114-99-3, T-2 toxin tetraol, Z00UFS2AP1, T-?2 Tetraol, 3-alpha,4-beta,8-alpha,15-Tetrahydroxy-12,13-epoxytrichothec-9-ene, Trichothec-9-ene, 12,13-epoxy-3-alpha,4-beta,8-alpha,15-tetrahydroxy-, Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, (3.alpha.,4.beta.,8.alpha.)-, Toxin T 2 tetraol, Trichothec-9-ene-3-alpha,4-beta,8-alpha,15-tetrol, 12,13-epoxy-, Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, (3alpha,4beta,8alpha)-, (3.ALPHA.,4.BETA.,8.ALPHA.)-12,13-EPOXYTRICHOTHEC-9-ENE-3,4,8,15-TETROL, (1S,2R,4S,7R,9R,10R,11S,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4,10,11-triol, (2R,2'S,3R,4S,5S,5AR,7S,9aR)-5a-(hydroxymethyl)-5,8-dimethyl-2,3,4,5,5a,6,7,9a-octahydrospiro[2,5-methanobenzo[b]oxepine-10,2'-oxirane]-3,4,7-triol, DTXSID10893263, T2 toxin Tetraol, T-2-TETRAOL, UNII-Z00UFS2AP1, CHEMBL152377, SCHEMBL22463071, MSK7240, DTXCID001323198, HY-N6721, NCGC00381381-01, AS-78585, CS-0099765, G91160, (3ALPHA,4BETA,8ALPHA)-12,13-EPOXYTRICHOTHEC-9-ENE-3,4,8,15-TETROL, (2S,2'R,3'R,4'R,5'S,5a'R,7'S,9a'R)-5a'-(Hydroxymethyl)-5',8'-dimethyl-2',3',4',5',5a',6',7',9a'-octahydrospiro[oxirane-2,10'-[2,5]methanobenzo[b]oxepine]-3',4',7'-triol, NCGC00381381-01_C15H22O6_(3beta,4alpha,8alpha)-12,13-Epoxytrichothec-9-ene-3,4,8,15-tetrol |
|---|---|
| Topological Polar Surface Area | 103.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2R,4S,7R,9R,10R,11S,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4,10,11-triol |
| Prediction Hob | 1.0 |
| Xlogp | -2.1 |
| Molecular Formula | C15H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZAXZBJSXSOISTF-LYFQSNBGSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -2.87 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.49 |
| Compound Name | T-2 Tetraol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 298.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.32587700000000025 |
| Inchi | InChI=1S/C15H22O6/c1-7-3-9-14(5-16,4-8(7)17)13(2)11(19)10(18)12(21-9)15(13)6-20-15/h3,8-12,16-19H,4-6H2,1-2H3/t8-,9+,10+,11+,12+,13+,14+,15-/m0/s1 |
| Smiles | CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mallotus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Veratrum Album (Plant) Rel Props:Source_db:cmaup_ingredients