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Mram 8

CAT: 0931-T80416-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T80416-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1803183-45-0
Target
Antibacterial, Others
Related Pathways
Others, Microbiology/Virology
Bioactivity
Mram 8, a cyclotide isolated from Viola philippica of the Violaceae family [1], exhibits a characteristic cyclic peptide structure.
Smiles
O=C1N2[C@@](CCC2)(C(=O)N[C@@]3(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@]([C@@H](C)O)(C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@]([C@H](CC)C)(C(=O)NCC(=O)N[C@@]4(C(=O)N[C@@H](CO)C(=O)N[C@]5(CSSC[C@@](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@]1([C@H](CC)C)[H])(NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@](NC(=O)[C@]7(N(C(=O)[C@]([C@H](CC)C)(NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC8=CC=C(O)C=C8)NC(=O)[C@](CSSC3)(NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC5=O)[H])[H])CCC7)[H])(CSSC4)[H])[H])[H])[H])[H])[H])[H])[H]
Molecular Formula
C132H208N36O39S6
Molecular Weight
3115.67
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

cyclo[Ala-Ile-Gly-Cys(1)-Ser-Cys(2)-Lys-Ser-Lys-Val-Cys(3)-Tyr-Arg-Asn-Gly-Ile-Pro-Cys(1)-Gly-Glu-Ser-Cys(2)-Val-Phe-Ile-Pro-Cys(3)-Leu-Thr-Ser]
CAS Number1803183-45-0
PubChem CID176418936
IUPAC Name3-[(1R,4S,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28-(2-amino-2-oxoethyl)-91-benzyl-22,64,88-tris[(2S)-butan-2-yl]-31-(3-carbamimidamidopropyl)-73-[(1R)-1-hydroxyethyl]-4,46,55,70-tetrakis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-67-methyl-76-(2-methylpropyl)-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid
Molecular FormulaC132H208N36O39S6
Molecular Weight3115.7
XLogP-6.7
Topological Polar Surface Area1320
Hydrogen Bond Donor Count41
Hydrogen Bond Acceptor Count48
Rotatable Bond Count37
Heavy Atom Count213
Formal Charge0
Complexity7030
SMILES
CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H]2CSSC[C@H]3C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C)CO)[C@@H](C)O)CC(C)C)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)C(C)C)CC6=CC=CC=C6)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N7CCC[C@H]7C(=O)N3)[C@@H](C)CC)CC(=O)N)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CO)CCCCN)NC(=O)[C@@H](NC2=O)CO)CO)CCC(=O)O
InChI
InChI=1S/C132H208N36O39S6/c1-15-66(10)101-126(202)141-51-96(177)144-87-58-209-208-57-86-107(183)140-50-95(176)143-77(39-40-98(179)180)110(186)153-84(55-171)117(193)157-91-62-213-210-59-88(156-118(194)85(56-172)154-119(87)195)120(196)147-74(30-21-23-41-133)109(185)152-83(54-170)116(192)146-75(31-22-24-42-134)111(187)162-100(65(8)9)128(204)160-90(122(198)149-79(48-72-35-37-73(174)38-36-72)112(188)145-76(32-25-43-138-132(136)137)108(184)150-81(49-94(135)175)106(182)139-52-97(178)161-102(67(11)16-2)130(206)167-44-26-33-92(167)124(200)158-86)61-212-211-60-89(121(197)148-78(46-63(4)5)113(189)166-104(70(14)173)129(205)155-82(53-169)115(191)142-69(13)105(181)164-101)159-125(201)93-34-27-45-168(93)131(207)103(68(12)17-3)165-114(190)80(47-71-28-19-18-20-29-71)151-127(203)99(64(6)7)163-123(91)199/h18-20,28-29,35-38,63-70,74-93,99-104,169-174H,15-17,21-27,30-34,39-62,133-134H2,1-14H3,(H2,135,175)(H,139,182)(H,140,183)(H,141,202)(H,142,191)(H,143,176)(H,144,177)(H,145,188)(H,146,192)(H,147,196)(H,148,197)(H,149,198)(H,150,184)(H,151,203)(H,152,185)(H,153,186)(H,154,195)(H,155,205)(H,156,194)(H,157,193)(H,158,200)(H,159,201)(H,160,204)(H,161,178)(H,162,187)(H,163,199)(H,164,181)(H,165,190)(H,166,189)(H,179,180)(H4,136,137,138)/t66-,67-,68-,69-,70+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,99-,100-,101-,102-,103-,104-/m0/s1
InChIKey
XVAOBCOSDVJHPL-PEZOECONSA-N
Chemical Structure
2D Structure
2D structure of cyclo[Ala-Ile-Gly-Cys(1)-Ser-Cys(2)-Lys-Ser-Lys-Val-Cys(3)-Tyr-Arg-Asn-Gly-Ile-Pro-Cys(1)-Gly-Glu-Ser-Cys(2)-Val-Phe-Ile-Pro-Cys(3)-Leu-Thr-Ser]
CAS: 1803183-45-0
CID: 176418936
Formula: C132H208N36O39S6
MW: 3115.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight3115.7
XLogP3-6.7
Hydrogen Bond Donor Count41
Hydrogen Bond Acceptor Count48
Rotatable Bond Count37
Exact Mass3114.3757228
Monoisotopic Mass3113.3723680
Topological Polar Surface Area1320 Ų
Heavy Atom Count213
Formal Charge0
Complexity7030
Isotope Atom Count0
Defined Atom Stereocenter Count31
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
MBS5822075Mram 8

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