• ChemBase ID: 103797
• Molecular Formular: C97H124N20O31S
• Molecular Mass: 2098.20286
• Monoisotopic Mass: 2096.84620829
• SMILES: CSCCC(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C1CCCN1C(=O)CNC(=O)C1CCC(=O)N1)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)N
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C1CCCN1C(=O)CNC(=O)C1CCC(=O)N1)CC(C)C)CCC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C97H124N20O31S/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/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)
• InChIKey: GKDWRERMBNGKCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• Synonyms: pyroGlu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH₂; GASTRIN I

Database IDs

• CAS Number: 10047-33-3
• EC Number: 233-157-0
• PubChem SID: 162090956
• PubChem CID: 16132267

CALCULATED PROPERTIES

• Acid pKa: 3.2459075
• H Acceptors: 31
• H Donor: 26
• LogD (pH = 5.5): -14.039039
• LogD (pH = 7.4): -23.995659
• Log P: -5.128542
• Molar Refractivity: 518.7493 cm^3
• Polarizability: 204.33977 Å^3
• Polar Surface Area: 804.61 Å^2
• Rotatable Bonds: 62
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

DETAILS

MP Biomedicals - 02152871

Source/Species: Human

REFERENCES

• Gregory, R.A., et al., Nature, 209: 583, (1966).
• Walsh, J.H., Fed. Proc., 36: 1948, (1977).