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Julibrine I

CAT: 0804-HY-116189Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-116189Size:1 Each
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Description
Julibrine I is a pyridoxine derivative found in the fresh stem bark of Albizzia julibrissin DURAzz, IV[1].
CAS Number
142628-28-2
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/julibrine-i.html
Smiles
COCC(C(CO[C@H](O[C@@H]([C@H]([C@@H]1O)O)CO)[C@@H]1O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)C(O)=O)=CN=C3C)=C3O
Molecular Formula
C21H31NO14
Molecular Weight
521.47
References & Citations
[1]H Higuchi, et al. An arrhythmic-inducing glycoside from Albizzia julibrissin Durazz, IV. Chem Pharm Bull (Tokyo) . 1992 Mar;40 (3) :829-31.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Julibrine I

structure given in first source; isolated from the stem bark of Albizzia julibrissin Durazz

CAS Number142628-28-2
PubChem CID196916
IUPAC Name(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[5-hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinyl]methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC21H31NO14
Molecular Weight521.5
XLogP-3.3
Topological Polar Surface Area238
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count15
Rotatable Bond Count9
Heavy Atom Count36
Formal Charge0
Complexity716
SMILES
CC1=NC=C(C(=C1O)COC)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C21H31NO14/c1-7-11(24)9(6-32-2)8(3-22-7)5-33-21-18(14(27)12(25)10(4-23)34-21)36-20-16(29)13(26)15(28)17(35-20)19(30)31/h3,10,12-18,20-21,23-29H,4-6H2,1-2H3,(H,30,31)/t10-,12-,13+,14+,15+,16-,17+,18-,20+,21-/m1/s1
InChIKey
IICDZBPKQPBMEO-HBEHLLOISA-N
Chemical Structure
2D Structure
2D structure of Julibrine I
CAS: 142628-28-2
CID: 196916
Formula: C21H31NO14
MW: 521.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight521.5
XLogP3-3.3
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count15
Rotatable Bond Count9
Exact Mass521.17445466
Monoisotopic Mass521.17445466
Topological Polar Surface Area238 Ų
Heavy Atom Count36
Formal Charge0
Complexity716
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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