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10-Hydroxyligstroside

CAT: 0804-HY-N9818-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N9818-03Size:10 mg
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Description
10-Hydroxyligstroside is a natural product[1].
CAS Number
35897-94-0
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/10-hydroxyligstroside.html
Smiles
OC(C=C1)=CC=C1CCOC(C[C@H]2/C([C@@H](OC=C2C(OC)=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)=C\CO)=O
Molecular Formula
C25H32O13
Molecular Weight
540.51
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

10-Hydroxyligstroside

10-Hydroxyligustroside has been reported in Ligustrum obtusifolium, Jasminum elongatum, and other organisms with data available.

CAS Number35897-94-0
PubChem CID14756316
IUPAC Namemethyl (4S,5E,6S)-5-(2-hydroxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
Molecular FormulaC25H32O13
Molecular Weight540.5
XLogP-1.3
Topological Polar Surface Area202
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count12
Heavy Atom Count38
Formal Charge0
Complexity850
SMILES
COC(=O)C1=CO[C@H](/C(=C/CO)/[C@@H]1CC(=O)OCCC2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C25H32O13/c1-34-23(33)17-12-36-24(38-25-22(32)21(31)20(30)18(11-27)37-25)15(6-8-26)16(17)10-19(29)35-9-7-13-2-4-14(28)5-3-13/h2-6,12,16,18,20-22,24-28,30-32H,7-11H2,1H3/b15-6+/t16-,18+,20+,21-,22+,24-,25-/m0/s1
InChIKey
AHTRGGWSBFOEEG-HFLHEASMSA-N
Chemical Structure
2D Structure
2D structure of 10-Hydroxyligstroside
CAS: 35897-94-0
CID: 14756316
Formula: C25H32O13
MW: 540.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight540.5
XLogP3-1.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count12
Exact Mass540.18429107
Monoisotopic Mass540.18429107
Topological Polar Surface Area202 Ų
Heavy Atom Count38
Formal Charge0
Complexity850
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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