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Asterinin E

CAT: 0013-GTR19223908-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19223908-01Size:100 mg
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Description
Asterinin E is a natural pentapeptide isolated from the roots of Aster tataricus. It is utilized in biochemical research for investigating peptide interactions and bioactivity, with applications in both in vitro assays and preliminary in vivo pharmacological studies.
CAS Number
172548-92-4
Smiles
COC (=O) C (NC (=O) CC (NC (=O) C (CO) NC (=O) C (NC (=O) c1ccc[nH]1) C (C) O) c1ccccc1) C (C) O
Molecular Formula
C26H35N5O9
Molecular Weight
561.58
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Asterinin E

a pentapeptide isolated from the roots of Aster tataricus; structure given in first source

CAS Number172548-92-4
PubChem CID3083496
IUPAC Namemethyl 3-hydroxy-2-[[3-[[3-hydroxy-2-[[3-hydroxy-2-(1H-pyrrole-2-carbonylamino)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoate
Molecular FormulaC26H35N5O9
Molecular Weight561.6
XLogP-1.4
Topological Polar Surface Area219
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count9
Rotatable Bond Count15
Heavy Atom Count40
Formal Charge0
Complexity883
SMILES
CC(C(C(=O)NC(CO)C(=O)NC(CC(=O)NC(C(C)O)C(=O)OC)C1=CC=CC=C1)NC(=O)C2=CC=CN2)O
InChI
InChI=1S/C26H35N5O9/c1-14(33)21(31-23(36)17-10-7-11-27-17)25(38)29-19(13-32)24(37)28-18(16-8-5-4-6-9-16)12-20(35)30-22(15(2)34)26(39)40-3/h4-11,14-15,18-19,21-22,27,32-34H,12-13H2,1-3H3,(H,28,37)(H,29,38)(H,30,35)(H,31,36)
InChIKey
CJCYMDBASVMOKO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Asterinin E
CAS: 172548-92-4
CID: 3083496
Formula: C26H35N5O9
MW: 561.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight561.6
XLogP3-1.4
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count9
Rotatable Bond Count15
Exact Mass561.24347771
Monoisotopic Mass561.24347771
Topological Polar Surface Area219 Ų
Heavy Atom Count40
Formal Charge0
Complexity883
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count6
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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