Mycosporine
PubChem CID: 442866
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| Compound Synonyms | Mycosporine, Mycosporine Serinol, 59719-29-8, (5S)-3-(1,3-dihydroxypropan-2-ylamino)-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one, CHEBI:7039, CHEMBL1210424, C10607, AC1L9DJE, DTXSID00331982, Q27107431, (5S)-5-hydroxy-3-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]-5-(hydroxymethyl)-2-methoxy-cyclohex-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 338.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-3-(1,3-dihydroxypropan-2-ylamino)-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | -2.4 |
| Molecular Formula | C11H19NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VVTDHOIRNPCGTH-NSHDSACASA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -0.485 |
| Rotatable Bond Count | 6.0 |
| Logd | -1.953 |
| Compound Name | Mycosporine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 261.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 261.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 261.269 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.4229012 |
| Inchi | InChI=1S/C11H19NO6/c1-18-10-8(12-7(4-13)5-14)2-11(17,6-15)3-9(10)16/h7,12-15,17H,2-6H2,1H3/t11-/m0/s1 |
| Smiles | COC1=C(C[C@](CC1=O)(CO)O)NC(CO)CO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Maideni (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pachysandra Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Polypodium Glycyrrhiza (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Trema Dielsiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Zephyranthes Candida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all