1-Deoxymannojirimycin
PubChem CID: 72258
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| Compound Synonyms | 1-Deoxymannojirimycin, Deoxymannojirimycin, 84444-90-6, 1hxk, (2R,3R,4R,5R)-2-(hydroxymethyl)piperidine-3,4,5-triol, D-manno-Deoxynojirimycin, CHEMBL84844, 3,4,5-Piperidinetriol, 2-(hydroxymethyl)-, (2R,3R,4R,5R)-, DMJ, (2R,3R,4R,5R)-2-(Hydroxymethyl)-3,4,5-piperidinetriol, LU 1, Ox5, D-Deoxymannojirimycin, NSC625109, 1fo2, 1-Deoxymannojirimycin HCl, 2-HYDROXYMETHYL-PIPERIDINE-3,4,5-TRIOL, BSPBio_000991, SCHEMBL329674, 84444-90-6-deleted name, LXBIFEVIBLOUGU-KVTDHHQDSA-N, Bio1_000480, Bio1_000969, Bio1_001458, HMS1792A13, HMS1990A13, BDBM50065259, AKOS006238598, DB03955, MD05149, MD58380, SMP2_000289, NCGC00015383-05, NCGC00015383-07, NCGC00025086-02, NCGC00025086-03, AS-88159, BRD-K89665618-003-02-5, Q27094814, (2R,3R,4R,5R)-2-Hydroxymethyl-piperidine-3,4,5-triol, (2R,3R,4R,5R)-2-(Hydroxymethyl)piperidine-3,4,5-triol, 11, 1,5-Dideoxy-1,5-imino-D-mannitol HCl, DMJ, DMNJ, (2R,3R,4R,5R)-2-(Hydroxymethyl)-3,4,5-piperidinetriol hydrochloride |
|---|---|
| Topological Polar Surface Area | 93.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 132.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P04066, Q9LGC6, D3ZUM4, Q2KIM0, O43451, Q9H227, O00754, O00462, P06280, P16278, P23739, Q9SEH8, Q9Y2E5, Q4FZV0, Q5DUH8, Q9UUZ4, Q58D55, Q8A0E8, P10828, P10253, n.a., P0DTD1 |
| Iupac Name | (2R,3R,4R,5R)-2-(hydroxymethyl)piperidine-3,4,5-triol |
| Prediction Hob | 1.0 |
| Target Id | NPT503, NPT505, NPT46, NPT60 |
| Xlogp | -2.3 |
| Molecular Formula | C6H13NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LXBIFEVIBLOUGU-KVTDHHQDSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.145 |
| Rotatable Bond Count | 1.0 |
| Logd | -2.312 |
| Compound Name | 1-Deoxymannojirimycin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 163.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 163.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 163.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.3483274 |
| Inchi | InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4-,5-,6-/m1/s1 |
| Smiles | C1[C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angylocalyx Pynaertii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lactuca Floridana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Scorzoneroides Autumnalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all