10-Hydroxyloganin
Basic information
- CAS
50991-49-6- Standard SMILES
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](CO)[C@@H](O)C[C@H]12- InChIKey
GTEDLLYKAJRTNK-UMHDANERSA-N- Molecular formula
- C17H26O11
- Average molar mass
- 406.4 g/mol
- Monoisotopic mass
- 406.14751164
Overview
10-Hydroxyloganin is a terpene glycoside.
Names & identifiers
- Preferred name
- 10-Hydroxyloganin
- IUPAC
- methyl (1S,4aS,6S,7S,7aS)-6-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
Names & synonyms
10-Hydroxyloganinmethyl (1S,4aS,6S,7S,7aS)-6-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylatemethyl (1S,4aS,6S,7S,7aS)-6-hydroxy-7-(hydroxymethyl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,4a,5,6,7,7a-hexahydrocyclopenta(c)pyran-4-carboxylateRefChem:77540CHEBI:705SCHEMBL31429815DTXSID501366739LMPR0102070028Q2710533150991-49-6Cyclopenta[c]pyran-4-carboxylic acid, 1-(I(2)-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-(hydroxymethyl)-, methyl ester, (1S,4aS,6S,7S,7aS)-
Database identifiers
- CAS
50991-49-6- PubChem CID
- 443340
- DTXSID
DTXSID501366739- ChEBI
CHEBI:705- Nikkaji
- J778.644A
Properties
Computed structural properties
- XLogP
- -2.1
- Topological polar surface area
- 175 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 6
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 596
Experimental & physicochemical properties
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C10 isoprenoids (monoterpenes) [PR0102]
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Related reactions
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Compound notes
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