3-((6-O-Hexopyranosylhexopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-deoxy-3-O-(6-deoxyhexopyranosyl)hexopyranoside
Basic information
- CAS
81944-31-2- Standard SMILES
CC1OC(OC2C(O)C(C)OC(Oc3cc(O)c4c(=O)c(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)c(-c5ccc(O)cc5)oc4c3)C2O)C(O)C(O)C1O- InChIKey
OVHQWOXKMOVDJP-UHFFFAOYSA-N- Molecular formula
- C39H50O24
- Average molar mass
- 902.8 g/mol
- Monoisotopic mass
- 902.26920246
Names & identifiers
- Preferred name
- 3-((6-O-Hexopyranosylhexopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-deoxy-3-O-(6-deoxyhexopyranosyl)hexopyranoside
- IUPAC
- 7-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
- English name
- melitin
- Molecular formula
- C39H50O24
- Molecular weight
- 902.7999
Names & synonyms
DTXSID6010023323-((6-O-Hexopyranosylhexopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-deoxy-3-O-(6-deoxyhexopyranosyl)hexopyranoside3-[(6-O-Hexopyranosylhexopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-deoxy-3-O-(6-deoxyhexopyranosyl)hexopyranosideRefChem:1066321DTXCID301429268MelitinMelitineBrucella melitensis M antigenM Antigen, Brucella MelitensisM Antigen (brucella melitensis)81944-31-27-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Show more names
Kaempferol 3-galactosyl-(1->6)-glucoside-7-rhamnosyl-(1->3)-rhamnosideSCHEMBL306684474H-1-Benzopyran-4-one, 7-((6-deoxy-3-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranosyl)oxy)-3-((6-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-
Properties
Computed structural properties
- XLogP
- -3.8
- Topological polar surface area
- 383 Ų
- Hydrogen bond donors
- 14
- Hydrogen bond acceptors
- 24
- Rotatable bonds
- 11
- Heavy atoms
- 63
- Formal charge
- 0
- Complexity
- 1,570
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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