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Melitidin

CAT: 1410-M32392-01Size: 1 EachDry Ice: NoHazardous: No
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Description
Melitidin was discovered in bergamot orange juice and exhibits statin-like properties, so the juice seems to have hypolipidemic activity.
CAS Number
1162664-58-5
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
724.7
Molecular Formula
C33H40O18
Notes
Research use only, not for human use.
Receptor
——

Chemical Information

Melitidin

from bergamot fruit (Citrus bergamia); structure in first source

CAS Number1162664-58-5
PubChem CID101485562
IUPAC Name5-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
Molecular FormulaC33H40O17
Molecular Weight708.7
XLogP-1.8
Topological Polar Surface Area279
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count17
Rotatable Bond Count11
Heavy Atom Count50
Formal Charge0
Complexity1190
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)COC(=O)CC(C)(CC(=O)O)O)O)O)O)O)O
InChI
InChI=1S/C33H40O17/c1-13-25(40)27(42)29(44)32(47-13)50-31-28(43)26(41)21(12-46-23(39)11-33(2,45)10-22(37)38)49-30(31)15-7-17(35)24-18(36)9-19(48-20(24)8-15)14-3-5-16(34)6-4-14/h3-8,13,19,21,25-32,34-35,40-45H,9-12H2,1-2H3,(H,37,38)/t13-,19?,21+,25-,26+,27+,28-,29+,30-,31+,32-,33?/m0/s1
InChIKey
WDHYIBBEKBKMBK-SLGUWNAVSA-N
Chemical Structure
2D Structure
2D structure of Melitidin
CAS: 1162664-58-5
CID: 101485562
Formula: C33H40O17
MW: 708.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight708.7
XLogP3-1.8
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count17
Rotatable Bond Count11
Exact Mass708.22654980
Monoisotopic Mass708.22654980
Topological Polar Surface Area279 Ų
Heavy Atom Count50
Formal Charge0
Complexity1190
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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