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Urechistachykinin I

CAT: 0931-TP1019-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-TP1019-01Size:100 mg
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CAS Number
149097-03-0
Target
Antibacterial
Related Pathways
Microbiology/Virology
Bioactivity
Urechistachykinin I (Uru-TK I) is an invertebrate kalinin-related peptide (TRPs) isolated from thylakoid nematodes.
Smiles
[C@@H](CC1=CC=CC=C1)(NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC(C)C)N)=O)CCCNC(=N)N)=O)CCC(N)=O)=O)CO)=O)CCC(N)=O)=O)C(N[C@H](C(NCC(N[C@H](C(N[C@@H](CCCNC(=N)N)C(N)=O)=O)CO)=O)=O)[C@H](C)C)=O
Molecular Formula
C50H85N19O14
Molecular Weight
1176.33
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Urechistachykinin I

amino acid sequence given in first source; isolated from the echiuroid worm Urechis unicinctus

CAS Number149097-03-0
PubChem CID192432
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanediamide
Molecular FormulaC50H85N19O14
Molecular Weight1176.3
XLogP-7
Topological Polar Surface Area586
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count17
Rotatable Bond Count40
Heavy Atom Count83
Formal Charge0
Complexity2260
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)N
InChI
InChI=1S/C50H85N19O14/c1-25(2)20-28(51)41(76)64-30(13-9-19-60-50(57)58)42(77)65-32(15-17-37(53)73)44(79)68-35(24-71)47(82)66-31(14-16-36(52)72)43(78)67-33(21-27-10-6-5-7-11-27)45(80)69-39(26(3)4)48(83)61-22-38(74)62-34(23-70)46(81)63-29(40(54)75)12-8-18-59-49(55)56/h5-7,10-11,25-26,28-35,39,70-71H,8-9,12-24,51H2,1-4H3,(H2,52,72)(H2,53,73)(H2,54,75)(H,61,83)(H,62,74)(H,63,81)(H,64,76)(H,65,77)(H,66,82)(H,67,78)(H,68,79)(H,69,80)(H4,55,56,59)(H4,57,58,60)/t28-,29-,30-,31-,32-,33-,34-,35-,39-/m0/s1
InChIKey
MXFCWEFJWLZUIJ-RAUUPGJSSA-N
Chemical Structure
2D Structure
2D structure of Urechistachykinin I
CAS: 149097-03-0
CID: 192432
Formula: C50H85N19O14
MW: 1176.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1176.3
XLogP3-7
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count17
Rotatable Bond Count40
Exact Mass1175.65233846
Monoisotopic Mass1175.65233846
Topological Polar Surface Area586 Ų
Heavy Atom Count83
Formal Charge0
Complexity2260
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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