Basic information
- CAS
74434-21-2- Standard SMILES
C=C(C)CCCC1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)C(OC6OC[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]6O[C@@H]6OC(C)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](OC[C@@H]8O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]8O)[C@H]7O)C(O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CCC45C)C2CC(=O)C13.[Na+]- InChIKey
YWZXFPFTUVPZAG-CIFPWLDHSA-N- Molecular formula
- C59H92NaO29S+
- Average molar mass
- 1,320.4 g/mol
- Monoisotopic mass
- 1,319.53426735
Overview
from Cucumaria (sea cucumbers); RN given refers to cpd with unknown MF
Names & identifiers
- Preferred name
- Cucumarioside
- IUPAC
- sodium [(3R,4R,5R)-5-[(2S,3R,5S)-5-[(2S,3R,4S,5R,6R)-4-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[6,13,17,17-tetramethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate
- English name
- cucumarioside
- Molecular formula
- C59H92NaO29S+
- Molecular weight
- 1320.39915
Names & synonyms
Cucumarioside74434-21-2RefChem:128703
Database identifiers
- CAS
74434-21-2- PubChem CID
- 3085992
Properties
Computed structural properties
- Topological polar surface area
- 439 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 29
- Rotatable bonds
- 20
- Heavy atoms
- 90
- Formal charge
- 1
- Complexity
- 2,660
Physicochemical properties
- EWG's Food Scores
- 1 · 1
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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