Asterinin E

CAT: 0931-T30178-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0931-T30178-01Size:100 mg

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CAS Number

172548-92-4

Target

Others

Related Pathways

Others

Bioactivity

Asterinin E is a pentapeptide extracted from the roots of Aster tataricus.

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

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Asterinin E

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

CAS Number	172548-92-4
PubChem CID	3083496
IUPAC Name	methyl 3-hydroxy-2-[[3-[[3-hydroxy-2-[[3-hydroxy-2-(1H-pyrrole-2-carbonylamino)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoate
Molecular Formula	C26H35N5O9
Molecular Weight	561.6
XLogP	-1.4
Topological Polar Surface Area	219
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	15
Heavy Atom Count	40
Formal Charge	0
Complexity	883

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

CAS: 172548-92-4

CID: 3083496

Formula: C26H35N5O9

MW: 561.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	561.6
XLogP3	-1.4
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	15
Exact Mass	561.24347771
Monoisotopic Mass	561.24347771
Topological Polar Surface Area	219 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	883
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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TYD-02153-01	(E, E) -Piperonyl-CoA
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TN7966-01	(E, E) -10,12-Hexadecadienol

Alternative Products

Catalog	Name
TBZ2912	Asterinin A
NGA13631-01	Asterinin D
GTR19223908-01	Asterinin E

Asterinin E

Chemical Information

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