Halocyamine B

CAT: 0931-T25484-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0931-T25484-02Size:25 mg

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CAS Number

122548-04-3

Target

Others, Antibacterial, Antifungal

Related Pathways

Microbiology/Virology, Others

Bioactivity

Halocyamine B, isolated from Halocynthia roretzi, is an antibiotic peptide.

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

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Halocyamine B

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

CAS Number	122548-04-3
PubChem CID	6444161
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 Formula	C29H32BrN7O6
Molecular Weight	654.5
XLogP	1.6
Topological Polar Surface Area	224
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	11
Heavy Atom Count	43
Formal Charge	0
Complexity	1010

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

CAS: 122548-04-3

CID: 6444161

Formula: C29H32BrN7O6

MW: 654.5

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	654.5
XLogP3	1.6
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	11
Exact Mass	653.15974
Monoisotopic Mass	653.15974
Topological Polar Surface Area	224 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	1010
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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GTR19224527-01	Halocyamine B

Halocyamine B

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