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Gastrin I (human) (sulfated)

CAT: 0121-4013891.0500Size: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0121-4013891.0500Size:0.5 mg
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CAS Number
19361-51-4
Specifications
H-9170.0500
Synonyms
Gastrin II
Sequence
Pyr-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr (SO₃H) -Gly-Trp-Met-Asp-Phe-NH₂
Molecular Formula
C₉₇H₁₂₄N₂₀O₃₄S₂
Molecular Weight
2178.30
Shipping Conditions
Ambient Temperature
Storage Temperature
< -15°C

Chemical Information

Pyr-gly-pro-trp-leu-glu-glu-glu-glu-glu-ala-tyr(SO3H)-gly-trp-met-asp-phe-NH2
CAS Number19361-51-4
PubChem CID16133233
IUPAC Name5-[[1-[[1-[[2-[[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[4-carboxy-2-[[4-carboxy-2-[[4-carboxy-2-[[4-carboxy-2-[[2-[[3-(1H-indol-3-yl)-2-[[1-[2-[(5-oxopyrrolidine-2-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
Molecular FormulaC97H124N20O34S2
Molecular Weight2178.3
XLogP-1.8
Topological Polar Surface Area882
Hydrogen Bond Donor Count26
Hydrogen Bond Acceptor Count35
Rotatable Bond Count64
Heavy Atom Count153
Formal Charge0
Complexity5020
SMILES
CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC1=CC=C(C=C1)OS(=O)(=O)O)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC4=CC=CC=C4)C(=O)N)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C7CCCN7C(=O)CNC(=O)C8CCC(=O)N8
InChI
InChI=1S/C97H124N20O34S2/c1-49(2)39-68(114-95(145)71(43-54-46-100-59-18-11-9-16-57(54)59)116-97(147)73-19-12-37-117(73)76(120)48-102-85(135)60-24-30-74(118)104-60)93(143)110-65(29-35-81(129)130)91(141)109-64(28-34-80(127)128)90(140)108-63(27-33-79(125)126)89(139)107-62(26-32-78(123)124)88(138)106-61(25-31-77(121)122)87(137)103-50(3)84(134)113-69(41-52-20-22-55(23-21-52)151-153(148,149)150)86(136)101-47-75(119)105-70(42-53-45-99-58-17-10-8-15-56(53)58)94(144)111-66(36-38-152-4)92(142)115-72(44-82(131)132)96(146)112-67(83(98)133)40-51-13-6-5-7-14-51/h5-11,13-18,20-23,45-46,49-50,60-73,99-100H,12,19,24-44,47-48H2,1-4H3,(H2,98,133)(H,101,136)(H,102,135)(H,103,137)(H,104,118)(H,105,119)(H,106,138)(H,107,139)(H,108,140)(H,109,141)(H,110,143)(H,111,144)(H,112,146)(H,113,134)(H,114,145)(H,115,142)(H,116,147)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,148,149,150)
InChIKey
WSLIFCVCCVWYQQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pyr-gly-pro-trp-leu-glu-glu-glu-glu-glu-ala-tyr(SO3H)-gly-trp-met-asp-phe-NH2
CAS: 19361-51-4
CID: 16133233
Formula: C97H124N20O34S2
MW: 2178.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2178.3
XLogP3-1.8
Hydrogen Bond Donor Count26
Hydrogen Bond Acceptor Count35
Rotatable Bond Count64
Exact Mass2177.8063783
Monoisotopic Mass2176.8030234
Topological Polar Surface Area882 Ų
Heavy Atom Count153
Formal Charge0
Complexity5020
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count15
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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