Secretin (1-6)
[CAS# 21012-75-9]

Identification

• Name: Secretin (1-6)
• Synonyms: (3S)-3-[[(2S)-2-[[(2S)-2-Amino-3-(3H-Imidazol-4-Yl)Propanoyl]Amino]-3-Hydroxy-Propanoyl]Amino]-4-[[2-[[(1S,2R)-2-Hydroxy-1-[[(1S)-2-Hydroxy-2-Oxo-1-(Phenylmethyl)Ethyl]Carbamoyl]Propyl]Amino]-2-Oxo-Ethyl]Amino]-4-Oxo-Butanoic Acid; (3S)-3-[[(2S)-2-[[(2S)-2-Amino-3-(3H-Imidazol-4-Yl)-1-Oxopropyl]Amino]-3-Hydroxy-1-Oxopropyl]Amino]-4-[[2-[[(1S,2R)-2-Hydroxy-1-[[[(1S)-2-Hydroxy-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-Oxomethyl]Propyl]Amino]-2-Oxoethyl]Amino]-4-Oxobutanoic Acid; (3S)-3-[[(2S)-2-[[(2S)-2-Amino-3-(3H-Imidazol-4-Yl)Propanoyl]Amino]-3-Hydroxy-Propanoyl]Amino]-4-[[2-[[(1S,2R)-1-[[(1S)-1-(Benzyl)-2-Hydroxy-2-Keto-Ethyl]Carbamoyl]-2-Hydroxy-Propyl]Amino]-2-Keto-Ethyl]Amino]-4-Keto-Butyric Acid
• Molecular Formula: C₂₈H₃₈N₈O₁₁
• Molecular Weight: 662.66
• CAS Registry Number: 21012-75-9
• SMILES: [C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC1=CN=C[NH]1)CO)CC(=O)O)(C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)[C@H](O)C
• InChI: 1S/C28H38N8O11/c1-14(38)23(27(45)34-19(28(46)47)7-15-5-3-2-4-6-15)36-21(39)11-31-25(43)18(9-22(40)41)33-26(44)20(12-37)35-24(42)17(29)8-16-10-30-13-32-16/h2-6,10,13-14,17-20,23,37-38H,7-9,11-12,29H2,1H3,(H,30,32)(H,31,43)(H,33,44)(H,34,45)(H,35,42)(H,36,39)(H,40,41)(H,46,47)/t14-,17+,18+,19+,20+,23+/m1/s1
• InChIKey: JMCBPMSOTGZJJD-ZFGVQZGJSA-N

Properties

• Density: 1.456g/cm³ (Cal.)
• Boiling point: 1299.806°C at 760 mmHg (Cal.)
• Flash point: 739.896°C (Cal.)