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Neuromedin B

CAT: 0121-4020211.0005Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0121-4020211.0005Size:5 mg
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CAS Number
87096-84-2
Specifications
H-3280.0005
Sequence
H-Gly-Asn-Leu-Trp-Ala-Thr-Gly-His-Phe-Met-NH₂
Molecular Formula
C₅₂H₇₃N₁₅O₁₂S
Molecular Weight
1132.31
Shipping Conditions
Ambient Temperature
Storage Temperature
< -15°C

Chemical Information

Neuromedin B

decapeptide isolated from porcine spinal cord

CAS Number87096-84-2
PubChem CID4345957
IUPAC Name2-[(2-aminoacetyl)amino]-N-[1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide
Molecular FormulaC52H73N15O12S
Molecular Weight1132.3
XLogP-1.6
Topological Polar Surface Area464
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count15
Rotatable Bond Count33
Heavy Atom Count80
Formal Charge0
Complexity2140
SMILES
CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CC3=CN=CN3)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC(=O)N)NC(=O)CN
InChI
InChI=1S/C52H73N15O12S/c1-27(2)17-36(64-51(78)40(21-41(54)69)61-42(70)22-53)48(75)66-38(19-31-23-57-34-14-10-9-13-33(31)34)47(74)60-28(3)46(73)67-44(29(4)68)52(79)58-25-43(71)62-39(20-32-24-56-26-59-32)50(77)65-37(18-30-11-7-6-8-12-30)49(76)63-35(45(55)72)15-16-80-5/h6-14,23-24,26-29,35-40,44,57,68H,15-22,25,53H2,1-5H3,(H2,54,69)(H2,55,72)(H,56,59)(H,58,79)(H,60,74)(H,61,70)(H,62,71)(H,63,76)(H,64,78)(H,65,77)(H,66,75)(H,67,73)
InChIKey
YPFNACALNKVZNK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Neuromedin B
CAS: 87096-84-2
CID: 4345957
Formula: C52H73N15O12S
MW: 1132.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1132.3
XLogP3-1.6
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count15
Rotatable Bond Count33
Exact Mass1131.52838400
Monoisotopic Mass1131.52838400
Topological Polar Surface Area464 Ų
Heavy Atom Count80
Formal Charge0
Complexity2140
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count9
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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