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Cichorioside B

CAT: 0127-BUP23985-02Size: 5 mgDry Ice: NoHazardous: No
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CAS Number
117037-78-2
Purity
≥95%
Smiles
C (O[C@@H]1O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]1O) C=2[C@@]3 ([C@@]4 ([C@] ([C@H] (C) C (=O) O4) ([C@@H] (O) CC (C) =C3C (=O) C2) [H]) [H]) [H]

Chemical Information

Cichorioside B

Cichorioside B has been reported in Mulgedium pulchellum, Lactuca triangulata, and other organisms with data available.

CAS Number117037-78-2
PubChem CID75528911
IUPAC Name(3R,3aR,4S,9aS,9bR)-4-hydroxy-3,6-dimethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
Molecular FormulaC21H28O10
Molecular Weight440.4
XLogP-2.2
Topological Polar Surface Area163
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity819
SMILES
C[C@@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O
InChI
InChI=1S/C21H28O10/c1-7-3-10(23)14-8(2)20(28)31-19(14)15-9(4-11(24)13(7)15)6-29-21-18(27)17(26)16(25)12(5-22)30-21/h4,8,10,12,14-19,21-23,25-27H,3,5-6H2,1-2H3/t8-,10+,12-,14-,15+,16-,17+,18-,19+,21-/m1/s1
InChIKey
ZEMSXERQBUSFBA-KMYOWJDCSA-N
Chemical Structure
2D Structure
2D structure of Cichorioside B
CAS: 117037-78-2
CID: 75528911
Formula: C21H28O10
MW: 440.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.4
XLogP3-2.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass440.16824709
Monoisotopic Mass440.16824709
Topological Polar Surface Area163 Ų
Heavy Atom Count31
Formal Charge0
Complexity819
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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