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Fabiatrin

CAT: 0127-BUP21329-04Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP21329-04Size:10 mg
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CAS Number
18309-73-4
MDL Number
MFCD28964242
Purity
=98%
Smiles
O(C1=C(OC)C=C2C(=C1)OC(=O)C=C2)[C@@H]3O[C@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@H]3O

Chemical Information

Fabiatrin

Fabiatrin has been reported in Physochlaina physaloides and Atractylodes lancea with data available.

CAS Number18309-73-4
PubChem CID10994544
IUPAC Name6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
Molecular FormulaC21H26O13
Molecular Weight486.4
XLogP-2.4
Topological Polar Surface Area194
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity733
SMILES
COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O
InChI
InChI=1S/C21H26O13/c1-29-11-4-8-2-3-14(23)32-10(8)5-12(11)33-21-19(28)17(26)16(25)13(34-21)7-31-20-18(27)15(24)9(22)6-30-20/h2-5,9,13,15-22,24-28H,6-7H2,1H3/t9-,13-,15+,16-,17+,18-,19-,20+,21-/m1/s1
InChIKey
AHBJPGDMGKOLJC-OJHUANBKSA-N
Chemical Structure
2D Structure
2D structure of Fabiatrin
CAS: 18309-73-4
CID: 10994544
Formula: C21H26O13
MW: 486.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight486.4
XLogP3-2.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Exact Mass486.13734088
Monoisotopic Mass486.13734088
Topological Polar Surface Area194 Ų
Heavy Atom Count34
Formal Charge0
Complexity733
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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371429Fabiatrin discontinued

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