• ChemBase ID: 131846
• Molecular Formular: C154H262N50O65
• Molecular Mass: 3854.02408
• Monoisotopic Mass: 3851.87330893
• SMILES: C[C@H]([C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)N)O.C([C@@H](C(=O)O)N)C(=O)O.C([C@@H](C(=O)O)N)C(=O)O.C([C@@H](C(=O)O)N)C(=O)O.C([C@@H](C(=O)O)N)C(=O)O.C([C@@H](C(=O)O)N)C(=O)O.C([C@@H](C(=O)O)N)C(=O)O
• Canonical SMILES: OC(=O)C[C@@H](C(=O)O)N.OC(=O)C[C@@H](C(=O)O)N.OC(=O)C[C@@H](C(=O)O)N.OC(=O)C[C@@H](C(=O)O)N.OC(=O)C[C@@H](C(=O)O)N.OC(=O)C[C@@H](C(=O)O)N.OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)C(C)C)CC(C)C)CCC(=O)N)CC(C)C)CC(C)C)CCCNC(=N)N)CCC(=O)N)CC(C)C)CCCNC(=N)N)C)CO)CC(=O)O)CCCNC(=N)N)CC(C)C)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1[nH]cnc1)N)CO)CC(=O)O)Cc1ccccc1)CO)CCC(=O)O)CC(C)C
• InChI: InChI=1S/C130H220N44O41.6C4H7NO4/c1-59(2)41-79(119(208)173-99(65(13)14)102(134)191)152-94(183)52-148-105(194)76(31-34-92(132)181)157-114(203)82(44-62(7)8)164-116(205)83(45-63(9)10)162-108(197)73(28-22-38-145-128(137)138)154-111(200)77(32-35-93(133)182)158-115(204)81(43-61(5)6)160-107(196)72(27-21-37-144-127(135)136)153-103(192)66(15)151-121(210)88(54-175)169-118(207)87(50-98(189)190)166-110(199)74(29-23-39-146-129(139)140)155-113(202)80(42-60(3)4)161-109(198)75(30-24-40-147-130(141)142)156-122(211)90(56-177)170-117(206)84(46-64(11)12)163-112(201)78(33-36-96(185)186)159-123(212)91(57-178)171-126(215)101(68(17)180)174-120(209)85(47-69-25-19-18-20-26-69)167-125(214)100(67(16)179)172-95(184)53-149-106(195)86(49-97(187)188)165-124(213)89(55-176)168-104(193)71(131)48-70-51-143-58-150-70;6*5-2(4(8)9)1-3(6)7/h18-20,25-26,51,58-68,71-91,99-101,175-180H,21-24,27-50,52-57,131H2,1-17H3,(H2,132,181)(H2,133,182)(H2,134,191)(H,143,150)(H,148,194)(H,149,195)(H,151,210)(H,152,183)(H,153,192)(H,154,200)(H,155,202)(H,156,211)(H,157,203)(H,158,204)(H,159,212)(H,160,196)(H,161,198)(H,162,197)(H,163,201)(H,164,205)(H,165,213)(H,166,199)(H,167,214)(H,168,193)(H,169,207)(H,170,206)(H,171,215)(H,172,184)(H,173,208)(H,174,209)(H,185,186)(H,187,188)(H,189,190)(H4,135,136,144)(H4,137,138,145)(H4,139,140,146)(H4,141,142,147);6*2H,1,5H2,(H,6,7)(H,8,9)/t66-,67+,68+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,99-,100-,101-;6*2-/m0000000/s1
• InChIKey: KYSAMAXXLYMNME-INRVZKLKSA-N

NAMES AND DATABASE IDS

Names

• Synonyms: Secretin porcine

Database IDs

• CAS Number: 17034-35-4
• EC Number: 241-105-3
• MDL Number: MFCD00133810
• Beilstein Number: 741850
• PubChem SID: 162226123; 24899429
• PubChem CID: 16219945

CALCULATED PROPERTIES

• Acid pKa: 2.9994428
• H Acceptors: 55
• H Donor: 52
• LogD (pH = 5.5): -29.723001
• LogD (pH = 7.4): -28.031887
• Log P: -25.656834
• Molar Refractivity: 796.1714 cm^3
• Polarizability: 294.89023 Å^3
• Polar Surface Area: 1421.45 Å^2
• Rotatable Bonds: 123
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble; saline: soluble

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Pharmacology Properties

• Gene Information: pig ... SCT(397464)

Product Information

• Purity: ≥96.0% (CE); ≥97% (HPLC)
• Grade: PeptiSelect
• Packaging: vial of ~100 Crick-Harper-Raper units
• Biological Source: from porcine intestinal mucosa; synthetic
• Empirical Formula (Hill Notation): C130H220N44O41

DETAILS

Sigma Aldrich - S5014

Amino Acid Sequence
His-Ser-Asp-Gly-Thr-Phe-Thr-Ser-Glu-Leu-Ser-Arg-Leu-Arg-Asp-Ser-Ala-Arg-Leu-Gln-Arg-Leu-Leu-Gln-Gly-Leu-Val-NH2
Biochem/physiol Actions
Stimulates secretion of carbonate-rich pancreatic fluid; relaxes smooth muscle

Sigma Aldrich - S0137

Amino Acid Sequence
His-Ser-Asp-Gly-Thr-Phe-Thr-Ser-Glu-Leu-Ser-Arg-Leu-Arg-Asp-Ser-Ala-Arg-Leu-Gln-Arg-Leu-Leu-Gln-Gly-Leu-Val-NH2
Biochem/physiol Actions
Stimulates secretion of carbonate-rich pancreatic fluid; relaxes smooth muscle

Sigma Aldrich - S0648

Amino Acid Sequence
His-Ser-Asp-Gly-Thr-Phe-Thr-Ser-Glu-Leu-Ser-Arg-Leu-Arg-Asp-Ser-Ala-Arg-Leu-Gln-Arg-Leu-Leu-Gln-Gly-Leu-Val-NH2
Analysis Note
Activity determined by RIA using pure synthetic porcine secretin as standard.
Biochem/physiol Actions
Stimulates secretion of carbonate-rich pancreatic fluid; relaxes smooth muscle
Preparation Note
Partially purified

Sigma Aldrich - 84873

Amino Acid Sequence
His-Ser-Asp-Gly-Thr-Phe-Thr-Ser-Glu-Leu-Ser-Arg-Leu-Arg-Asp-Ser-Ala-Arg-Leu-Gln-Arg-Leu-Leu-Gln-Gly-Leu-Val-NH2
Biochem/physiol Actions
Stimulates secretion of carbonate-rich pancreatic fluid; relaxes smooth muscle
Other Notes
Reviews1,2,3
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