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Chemical structure of Caerulein (acetate)

GC43113

Caerulein (acetate)

Also known as acetic acid;(3S)-3-[[(2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-[[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid

Caerulein is an oligopeptide originally isolated from skin extracts of H

ChemicalCAS2760881-68-1MW1412.5FormulaC58H73N13O21S2•C2H4O2
CAS number
2760881-68-1
Molecular weight
1412.5
Formula
C58H73N13O21S2•C2H4O2
Solubility
Water： 1 mg/ml
InChIKey
BMJCGMRTEFIGQJ-CBCFNHQSSA-N
Catalogue number
GC43113
Brand
GLPBIO
Computed properties PubChem CID 137700148 · TPSA 622 Ų · H-bond donors 18 · H-bond acceptors 24
TPSA
622 Ų
H-bond donors
18
H-bond acceptors
24
Rotatable bonds
38
Heavy atoms
98

SMILES C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]5CCC(=O)N5)O.CC(=O)O

Computed descriptors from PubChem (CID 137700148), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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