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[D-Asp3]-Microcystin-LR

CAT: 0804-HY-P3090Size: InquireDry Ice: NoHazardous: No
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CAT#:0804-HY-P3090Size:Inquire
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
120011-66-7
UNSPSC Description
Microcystin-[D-Asp3]-LR/Microcystin A is a cyanotoxin. Microcystin-[D-Asp3]-LR/Microcystin A can activate Nrf2 and promote oxidative stress response. Microcystin-[D-Asp3]-LR/Microcystin A can also be used in toxicology research[1][2].
Target Antigen
Keap1-Nrf2
Type
Peptides
Related Pathways
NF-κB
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Solubility
10 mM in DMSO
Smiles
CO[C@@H](CC1=CC=CC=C1)[C@@H](C)/C=C(C)/C=C/[C@@H]2NC([C@@H](NC(C[C@@H](NC([C@@H](NC([C@H](NC(C(N(C(CC[C@@H](NC([C@H]2C)=O)C(O)=O)=O)C)=C)=O)C)=O)CC(C)C)=O)C(O)=O)=O)CCCNC(N)=N)=O
Molecular Weight
981.15
References & Citations
[1]Arman T, et al. Microcystin Toxicokinetics, Molecular Toxicology, and Pathophysiology in Preclinical Rodent Models and Humans. Toxins (Basel). 2021 Jul 29;13(8):537. |[2]Lundqvist J, et al. Microcystins activate nuclear factor erythroid 2-related factor 2 (Nrf2) in human liver cells in vitro - Implications for an oxidative stress induction by microcystins. Toxicon. 2017 Feb;126:47-50.
Shipping Conditions
Room temperature
Clinical Information
No Development Reported

Chemical Information

Toxin II, cyanobacterium

[D-Asp3]MC-LR is a peptide.

CAS Number120011-66-7
PubChem CID6440025
IUPAC Name(5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Molecular FormulaC48H72N10O12
Molecular Weight981.1
XLogP1.7
Topological Polar Surface Area343
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count13
Rotatable Bond Count15
Heavy Atom Count70
Formal Charge0
Complexity1960
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI
InChI=1S/C48H72N10O12/c1-26(2)22-36-45(65)57-37(47(68)69)25-39(59)53-34(16-13-21-51-48(49)50)44(64)54-33(18-17-27(3)23-28(4)38(70-9)24-32-14-11-10-12-15-32)29(5)41(61)55-35(46(66)67)19-20-40(60)58(8)31(7)43(63)52-30(6)42(62)56-36/h10-12,14-15,17-18,23,26,28-30,33-38H,7,13,16,19-22,24-25H2,1-6,8-9H3,(H,52,63)(H,53,59)(H,54,64)(H,55,61)(H,56,62)(H,57,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,27-23+/t28-,29-,30+,33-,34-,35+,36-,37+,38-/m0/s1
InChIKey
VYEBKSHVYPDMQQ-MREVJOSWSA-N
Chemical Structure
2D Structure
2D structure of Toxin II, cyanobacterium
CAS: 120011-66-7
CID: 6440025
Formula: C48H72N10O12
MW: 981.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight981.1
XLogP31.7
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count13
Rotatable Bond Count15
Exact Mass980.53311777
Monoisotopic Mass980.53311777
Topological Polar Surface Area343 Ų
Heavy Atom Count70
Formal Charge0
Complexity1960
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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