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Limocitrin 3,7-diglucoside

CAT: 0804-HY-N12441-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N12441-01Size:1 mg
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Description
Limocitrin 3,7-diglucoside is a flavonoid isolated from Sedum sarmentosum.
CAS Number
111133-91-6
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/limocitrin-3-7-diglucoside.html
Solubility
10 mM in DMSO
Smiles
O=C(C(O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)=C(C2=CC(OC)=C(C=C2)O)OC3=C(OC)C(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)=C5)C3=C5O
Molecular Formula
C29H34O18
Molecular Weight
670.57
References & Citations
[1]Mingshi W. Flavonoids from stringy stonecrop (Sedum sarmentosum) [J]. Zhong cao yao= Chinese Traditional and Herbal Drugs, et al.Flavonoids from stringy stonecrop (Sedum sarmentosum) [J]. Zhong cao yao= Chinese Traditional and Herbal Drugs, 1997, 28 (9) : 517-522.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Limocitrin 3,7-diglucoside

3,7-Bis(beta-D-glucopyranosyloxy)-4',5-dihydroxy-3',8-dimethoxyflavone has been reported in Sedum acre and Sedum sarmentosum with data available.

CAS Number111133-91-6
PubChem CID14186858
IUPAC Name5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
Molecular FormulaC29H34O18
Molecular Weight670.6
XLogP-1.1
Topological Polar Surface Area284
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count18
Rotatable Bond Count9
Heavy Atom Count47
Formal Charge0
Complexity1110
SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
InChI
InChI=1S/C29H34O18/c1-41-12-5-9(3-4-10(12)32)24-27(47-29-23(40)21(38)18(35)15(8-31)45-29)19(36)16-11(33)6-13(25(42-2)26(16)46-24)43-28-22(39)20(37)17(34)14(7-30)44-28/h3-6,14-15,17-18,20-23,28-35,37-40H,7-8H2,1-2H3/t14-,15-,17-,18-,20+,21+,22-,23-,28-,29+/m1/s1
InChIKey
ONQXOUJKDHFADF-CUNVQQSLSA-N
Chemical Structure
2D Structure
2D structure of Limocitrin 3,7-diglucoside
CAS: 111133-91-6
CID: 14186858
Formula: C29H34O18
MW: 670.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight670.6
XLogP3-1.1
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count18
Rotatable Bond Count9
Exact Mass670.17451423
Monoisotopic Mass670.17451423
Topological Polar Surface Area284 Ų
Heavy Atom Count47
Formal Charge0
Complexity1110
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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MBS5800723Limocitrin 3-beta-D-glucose
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