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Haploperoside A

CAT: 0013-GTR19229364-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19229364-01Size:1 mg
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Description
Haploperoside A
CAS Number
74712-71-3
Smiles
COc1cc2ccc (=O) oc2cc1O[C@@H]1O[C@H] (CO[C@@H]2O[C@@H] (C) [C@H] (O) [C@@H] (O) [C@H]2O) [C@@H] (O) [C@H] (O) [C@H]1O
Molecular Formula
C22H28O13
Molecular Weight
500.453
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Haploperoside

Haploperoside is a member of coumarins and a glycoside. It has a role as a metabolite.

CAS Number74712-71-3
PubChem CID21607625
IUPAC Name6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
Molecular FormulaC22H28O13
Molecular Weight500.4
XLogP-1.9
Topological Polar Surface Area194
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity764
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C4C=CC(=O)OC4=C3)OC)O)O)O)O)O)O
InChI
InChI=1S/C22H28O13/c1-8-15(24)17(26)19(28)21(32-8)31-7-13-16(25)18(27)20(29)22(35-13)34-12-6-10-9(5-11(12)30-2)3-4-14(23)33-10/h3-6,8,13,15-22,24-29H,7H2,1-2H3/t8-,13+,15-,16+,17+,18-,19+,20+,21+,22+/m0/s1
InChIKey
FCIZPHNZRNLUJD-HLUXVQISSA-N
Chemical Structure
2D Structure
2D structure of Haploperoside
CAS: 74712-71-3
CID: 21607625
Formula: C22H28O13
MW: 500.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight500.4
XLogP3-1.9
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Exact Mass500.15299094
Monoisotopic Mass500.15299094
Topological Polar Surface Area194 Ų
Heavy Atom Count35
Formal Charge0
Complexity764
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

Alternative Products

CatalogName
HY-N15751Haploperoside A
T123825-01Haploperoside E

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