Also known as: Gastrin-14, 22-34-gastrin, Gastrin tetradecapeptide, Gastrin (21-34), 60748-07-4, Gastrin 14

Molecular Formula

C₈₅H₁₀₉N₁₇O₂₇S

Molecular Weight

1832.9 g/mol

InChI Key

SSBRJDBGIVUNDK-QOGDCIHTSA-N

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-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]-5-oxopentanoic acid

2.1.2 InChI

InChI=1S/C85H109N17O27S/c1-43(2)34-62(101-75(119)52(86)37-47-40-88-53-16-10-8-14-50(47)53)83(127)97-59(26-31-71(113)114)81(125)96-58(25-30-70(111)112)80(124)95-57(24-29-69(109)110)79(123)94-56(23-28-68(107)108)78(122)93-55(22-27-67(105)106)77(121)91-44(3)74(118)100-63(36-46-18-20-49(103)21-19-46)76(120)90-42-66(104)92-64(38-48-41-89-54-17-11-9-15-51(48)54)84(128)98-60(32-33-130-4)82(126)102-65(39-72(115)116)85(129)99-61(73(87)117)35-45-12-6-5-7-13-45/h5-21,40-41,43-44,52,55-65,88-89,103H,22-39,42,86H2,1-4H3,(H2,87,117)(H,90,120)(H,91,121)(H,92,104)(H,93,122)(H,94,123)(H,95,124)(H,96,125)(H,97,127)(H,98,128)(H,99,129)(H,100,118)(H,101,119)(H,102,126)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)/t44-,52-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1

2.1.3 InChI Key

SSBRJDBGIVUNDK-QOGDCIHTSA-N

2.1.4 Canonical 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)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)N

2.1.5 Isomeric SMILES

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)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Gastrin (21-34)

2. Gastrin 14

3. Gastrin Tetradecapeptide

4. Gastrin-14

5. Shg14ns

2.2.2 Depositor-Supplied Synonyms

1. Gastrin-14

2. 22-34-gastrin

3. Gastrin Tetradecapeptide

4. Gastrin (21-34)

5. 60748-07-4

6. Gastrin 14

7. Shg14ns

8. Gastrin-i-(4-17)

9. Gtpl8411

10. Bdbm82231

11. Chebi:75451

12. Dtxsid301028769

13. Einecs 274-791-8

14. 21-34-gastrin I (pig), 22-l-leucine-

15. Q27145320

16. Trp-leu-glu-glu-glu-glu-glu-ala-tyr-gly-trp-met-asp-phe

17. L-tryptophyl-l-leucyl-l-alpha-glutamyl-l-alpha-glutamyl-l-alpha-glutamyl-l-alpha-glutamyl-l-alpha-glutamyl-l-alanyl-l-tyrosylglycyl-l-tryptophyl-l-methionyl-l-alpha-aspartyl-l-phenylalanine

2.3 Create Date

2012-07-07

3 Chemical and Physical Properties

Molecular Formula	C₈₅H₁₀₉N₁₇O₂₇S
Molecular Weight	1832.9 g/mol
XLogP3	-2.6
Hydrogen Bond Donor Count	24
Hydrogen Bond Acceptor Count	29
Rotatable Bond Count	57
Exact Mass	1831.73995244 g/mol
Monoisotopic Mass	1831.73995244 g/mol
Topological Polar Surface Area	748 Å²
Heavy Atom Count	130
Formal Charge	0
Complexity	3930
Isotope Atom Count	0
Defined Atom Stereocenter Count	13
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Minigastrin

Minigastrin

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