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Nigracin

CAT: 0926-TAA46325-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-TAA46325-01Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
18463-25-7
MDL Number
MFCD20260826
Smiles
C1=CC=C (C=C1) C (=O) OCC2C (C (C (C (O2) OC3=C (C=C (C=C3) O) CO) O) O) O
Molecular Formula
C20H22O9
Molecular Weight
406.4 g/mol
Controlled
No

Chemical Information

Poliothrysoside

Nigracin has been reported in Loxocalyx urticifolius, Itoa orientalis, and other organisms with data available.

CAS Number18463-25-7
PubChem CID3084295
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate
Molecular FormulaC20H22O9
Molecular Weight406.4
XLogP0.1
Topological Polar Surface Area146
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count29
Formal Charge0
Complexity524
SMILES
C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)O)CO)O)O)O
InChI
InChI=1S/C20H22O9/c21-9-12-8-13(22)6-7-14(12)28-20-18(25)17(24)16(23)15(29-20)10-27-19(26)11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1
InChIKey
FLROYCKIIJCTDY-BFMVXSJESA-N
Chemical Structure
2D Structure
2D structure of Poliothrysoside
CAS: 18463-25-7
CID: 3084295
Formula: C20H22O9
MW: 406.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.4
XLogP30.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass406.12638228
Monoisotopic Mass406.12638228
Topological Polar Surface Area146 Ų
Heavy Atom Count29
Formal Charge0
Complexity524
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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