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Colibactin

CAT: 0013-GTR19221216-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19221216-02Size:50 mg
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Description
Colibactin is a genotoxic secondary metabolite produced by specific Escherichia coli strains in the gut microbiome. It is a critical research tool for investigating its role in DNA damage and colorectal cancer etiology, facilitating both in vitro and in vivo mechanistic studies.
CAS Number
2828423-98-7
Smiles
C[C@H]1CCC (=N1) C1=C (CC (=O) NCC (=O) c2csc (n2) C (=O) C (=O) c2csc (CNC (=O) CC3=C (C (=O) NC33CC3) C3=N[C@@H] (C) CC3) n2) C2 (CC2) NC1=O
Molecular Formula
C37H38N8O7S2
Molecular Weight
770.88
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Colibactin

Colibactin is a member of the class of 1,3-thiazoles that comprises of two units of 2-[(2-{6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl}acetamido)methyl]-1,3-thiazole-4-carboxylic acid linked together via the formal condensation of the carboxy groups. It is a secondary metabolite produced by certain strains of bacteria found in the human gut such as Escherichia coli. It has the ability to bind covalently to DNA and is strongly associated with colorectal cancer. It has a role as an alkylating agent, a genotoxin, a carcinogenic agent and an Escherichia coli metabolite. It is a secondary carboxamide, a pyrroline, a polyketide, an azaspiro compound and a member of 1,3-thiazoles.

CAS Number2828423-98-7
PubChem CID138805674
IUPAC Name2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]-N-[[4-[2-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]-2-oxoacetyl]-1,3-thiazol-2-yl]methyl]acetamide
Molecular FormulaC37H38N8O7S2
Molecular Weight770.9
XLogP-0.7
Topological Polar Surface Area275
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count14
Heavy Atom Count54
Formal Charge0
Complexity1860
SMILES
C[C@H]1CCC(=N1)C2=C(C3(CC3)NC2=O)CC(=O)NCC4=NC(=CS4)C(=O)C(=O)C5=NC(=CS5)C(=O)CNC(=O)CC6=C(C(=O)NC67CC7)C8=N[C@H](CC8)C
InChI
InChI=1S/C37H38N8O7S2/c1-17-3-5-21(40-17)29-19(36(7-8-36)44-33(29)51)11-26(47)38-13-25(46)23-15-54-35(43-23)32(50)31(49)24-16-53-28(42-24)14-39-27(48)12-20-30(22-6-4-18(2)41-22)34(52)45-37(20)9-10-37/h15-18H,3-14H2,1-2H3,(H,38,47)(H,39,48)(H,44,51)(H,45,52)/t17-,18-/m0/s1
InChIKey
ZWKHDAZPVITMAI-ROUUACIJSA-N
Chemical Structure
2D Structure
2D structure of Colibactin
CAS: 2828423-98-7
CID: 138805674
Formula: C37H38N8O7S2
MW: 770.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight770.9
XLogP3-0.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count14
Exact Mass770.23048793
Monoisotopic Mass770.23048793
Topological Polar Surface Area275 Ų
Heavy Atom Count54
Formal Charge0
Complexity1860
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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