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Halocyamine B

CAT: 0013-GTR19224527-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19224527-02Size:25 mg
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Description
Halocyamine B is an antimicrobial peptide derived from the sea squirt Halocynthia roretzi. It serves as a valuable research tool for studying innate immunity and has demonstrated antibacterial activity in both in vitro assays and in vivo model systems.
CAS Number
122548-04-3
Field of Research
Infectious Disease & Virology
Smiles
CC (O) C (N) C (=O) NC (Cc1ccc (O) c (O) c1) C (=O) NC (Cc1cnc[nH]1) C (=O) NC=Cc1c[nH]c2cc (Br) ccc12 |w:31.32|
Molecular Formula
C29H32BrN7O6
Molecular Weight
654.522
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Halocyamine B

halocyamine B has been reported in Halocynthia roretzi with data available.

CAS Number122548-04-3
PubChem CID6444161
IUPAC Name(2S,3R)-2-amino-N-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]-N-[(2S)-2-[[(Z)-2-(6-bromo-1H-indol-3-yl)ethenyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-3-hydroxybutanamide
Molecular FormulaC29H32BrN7O6
Molecular Weight654.5
XLogP1.6
Topological Polar Surface Area224
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Heavy Atom Count43
Formal Charge0
Complexity1010
SMILES
C[C@H]([C@@H](C(=O)N(C(=O)[C@H](CC1=CC(=C(C=C1)O)O)N)C(=O)[C@H](CC2=CN=CN2)N/C=C\C3=CNC4=C3C=CC(=C4)Br)N)O
InChI
InChI=1S/C29H32BrN7O6/c1-15(38)26(32)29(43)37(27(41)21(31)8-16-2-5-24(39)25(40)9-16)28(42)23(11-19-13-33-14-36-19)34-7-6-17-12-35-22-10-18(30)3-4-20(17)22/h2-7,9-10,12-15,21,23,26,34-35,38-40H,8,11,31-32H2,1H3,(H,33,36)/b7-6-/t15-,21+,23+,26+/m1/s1
InChIKey
AOYPXEUCIFBDES-IKEBQYQCSA-N
Chemical Structure
2D Structure
2D structure of Halocyamine B
CAS: 122548-04-3
CID: 6444161
Formula: C29H32BrN7O6
MW: 654.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight654.5
XLogP31.6
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Exact Mass653.15974
Monoisotopic Mass653.15974
Topological Polar Surface Area224 Ų
Heavy Atom Count43
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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