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Substance P, Free Acid

CAT: 1601-CCP1439-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:1601-CCP1439-01Size:1 mg
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Description
Peptide to Substance P, Free Acid
CAS Number
71977-09-8
Structure Composition
H-Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-OH
Applications
Neurokinin neurotransmitter. Involved in pain signal transmission. Modulates inflammation and immune responses. Activator of NK-1R.
Purity
> 95%
Form
Lyophilized powder
Molecular Formula
C63H97N17O14S
Molecular Weight
1348.65
Storage Conditions
Shipped at 4°C. Store at -20°C for one year.
Light Source
Synthetic

Chemical Information

(Met-OH11)-Substance P
CAS Number71977-09-8
PubChem CID5048481
IUPAC Name2-[[2-[[2-[[2-[[2-[[5-amino-2-[[5-amino-2-[[1-[6-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
Molecular FormulaC63H97N17O14S
Molecular Weight1348.6
XLogP-3.9
Topological Polar Surface Area539
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count18
Rotatable Bond Count42
Heavy Atom Count95
Formal Charge0
Complexity2620
SMILES
CC(C)CC(C(=O)NC(CCSC)C(=O)O)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)N
InChI
InChI=1S/C63H97N17O14S/c1-37(2)33-45(56(87)76-44(62(93)94)27-32-95-3)72-52(83)36-71-53(84)46(34-38-15-6-4-7-16-38)77-57(88)47(35-39-17-8-5-9-18-39)78-55(86)41(23-25-50(66)81)73-54(85)42(24-26-51(67)82)74-58(89)49-22-14-31-80(49)61(92)43(20-10-11-28-64)75-59(90)48-21-13-30-79(48)60(91)40(65)19-12-29-70-63(68)69/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,81)(H2,67,82)(H,71,84)(H,72,83)(H,73,85)(H,74,89)(H,75,90)(H,76,87)(H,77,88)(H,78,86)(H,93,94)(H4,68,69,70)
InChIKey
XHWDVRRNQHMAPE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (Met-OH11)-Substance P
CAS: 71977-09-8
CID: 5048481
Formula: C63H97N17O14S
MW: 1348.6
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight1348.6
XLogP3-3.9
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count18
Rotatable Bond Count42
Exact Mass1347.71216201
Monoisotopic Mass1347.71216201
Topological Polar Surface Area539 Ų
Heavy Atom Count95
Formal Charge0
Complexity2620
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count10
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes