Gastrin I (human) acetate
PubChem CID
163355499
Structure
Molecular Formula
Synonyms
- Gastrin I (human) acetate
- TP2030L1
- TS-10554
Molecular Weight
2158.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Parent Compound
Component Compounds
Dates
- Create:2022-06-10
- Modify:2025-01-11
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible, mixture or salt
SVG Image
IUPAC Condensed
H-Pyr-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2.CH3CO2H
Sequence
XGPWLEEEEEAYGWMDF
IUPAC
L-pyroglutamyl-glycyl-L-prolyl-L-tryptophyl-L-leucyl-L-alpha-glutamyl-L-alpha-glutamyl-L-alpha-glutamyl-L-alpha-glutamyl-L-alpha-glutamyl-L-alanyl-L-tyrosyl-glycyl-L-tryptophyl-L-methionyl-L-alpha-aspartyl-L-phenylalaninamide acetic acid
acetic acid;(4S)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[2-[[(2S)-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
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C97H124N20O31S.C2H4O2/c1-49(2)39-68(114-95(146)71(43-54-46-100-59-18-11-9-16-57(54)59)116-97(148)73-19-12-37-117(73)76(121)48-102-85(136)60-24-30-74(119)104-60)93(144)110-65(29-35-81(130)131)91(142)109-64(28-34-80(128)129)90(141)108-63(27-33-79(126)127)89(140)107-62(26-32-78(124)125)88(139)106-61(25-31-77(122)123)87(138)103-50(3)84(135)113-69(41-52-20-22-55(118)23-21-52)86(137)101-47-75(120)105-70(42-53-45-99-58-17-10-8-15-56(53)58)94(145)111-66(36-38-149-4)92(143)115-72(44-82(132)133)96(147)112-67(83(98)134)40-51-13-6-5-7-14-51;1-2(3)4/h5-11,13-18,20-23,45-46,49-50,60-73,99-100,118H,12,19,24-44,47-48H2,1-4H3,(H2,98,134)(H,101,137)(H,102,136)(H,103,138)(H,104,119)(H,105,120)(H,106,139)(H,107,140)(H,108,141)(H,109,142)(H,110,144)(H,111,145)(H,112,147)(H,113,135)(H,114,146)(H,115,143)(H,116,148)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133);1H3,(H,3,4)/t50-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-;/m0./s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
LMJPAHTUJUNZCT-DHZGEYGNSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@@H]7CCCN7C(=O)CNC(=O)[C@@H]8CCC(=O)N8.CC(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C99H128N20O33S
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
2158.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
27
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
34
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
62
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
2157.8706926 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
2156.8673378 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
867 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
153
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
4760
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
15
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
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Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
CONTENTS