Cibotiglycerol
PubChem CID: 46882927
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| Compound Synonyms | Cibotiglycerol, sodium, ((2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-((2S)-2-hydroxy-3-((2Z,9Z)-octadeca-2,9-dienoyl)oxypropoxy)oxan-2-yl)methanesulfonate, sodium, [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-hydroxy-3-[(2Z,9Z)-octadeca-2,9-dienoyl]oxypropoxy]oxan-2-yl]methanesulfonate, CHEMBL1078036 |
|---|---|
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 816.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | sodium, [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-hydroxy-3-[(2Z,9Z)-octadeca-2,9-dienoyl]oxypropoxy]oxan-2-yl]methanesulfonate |
| Prediction Hob | 0.0 |
| Molecular Formula | C27H47NaO11S |
| Prediction Swissadme | 0.0 |
| Inchi Key | KIVWDOKIGKCJGF-NPUACFAHSA-M |
| Fcsp3 | 0.8148148148148148 |
| Logs | -3.257 |
| Rotatable Bond Count | 22.0 |
| Logd | 1.274 |
| Compound Name | Cibotiglycerol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.274 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.274 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 602.7 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Inchi | InChI=1S/C27H48O11S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(29)36-18-21(28)19-37-27-26(32)25(31)24(30)22(38-27)20-39(33,34)35, /h9-10,16-17,21-22,24-28,30-32H,2-8,11-15,18-20H2,1H3,(H,33,34,35), /q, +1/p-1/b10-9-,17-16-, /t21-,22-,24-,25+,26-,27+, /m1./s1 |
| Smiles | CCCCCCCC/C=C\CCCCC/C=C\C(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)[O-])O)O)O)O.[Na+] |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cibotium Barometz (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all