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Secretin

Secretin

Synopsis, Chemistry

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Also known as: Secrepan, 1393-25-5, Secretin, human, Secretolin, Vitrum, Secreflow

Molecular Formula

C₁₃₀H₂₁₉N₄₃O₄₂

Molecular Weight

3056.4 g/mol

InChI Key

KKNIUBFRGPFELP-UHFFFAOYSA-N

A peptide hormone of about 27 amino acids from the duodenal mucosa that activates pancreatic secretion and lowers the blood sugar level. (USAN and the USP Dictionary of Drug Names, 1994, p597)

1 2D Structure

Secretin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[5-amino-1-[[2-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-2-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid

2.1.2 InChI

InChI=1S/C130H219N43O42/c1-59(2)43-78(118(206)172-99(65(13)14)126(214)215)151-94(182)53-148-104(192)75(31-34-91(132)180)156-113(201)81(46-62(7)8)163-115(203)82(47-63(9)10)161-107(195)72(28-22-38-145-128(136)137)153-110(198)76(32-35-92(133)181)157-114(202)80(45-61(5)6)159-106(194)71(27-21-37-144-127(134)135)152-102(190)66(15)150-120(208)87(55-174)168-117(205)86(52-98(188)189)165-109(197)73(29-23-39-146-129(138)139)154-112(200)79(44-60(3)4)160-108(196)74(30-24-40-147-130(140)141)155-121(209)89(57-176)169-116(204)83(48-64(11)12)162-111(199)77(33-36-96(184)185)158-122(210)90(58-177)170-125(213)101(68(17)179)173-119(207)84(49-69-25-19-18-20-26-69)166-124(212)100(67(16)178)171-95(183)54-149-105(193)85(51-97(186)187)164-123(211)88(56-175)167-103(191)70(131)50-93-142-41-42-143-93/h18-20,25-26,41-42,59-68,70-90,99-101,174-179H,21-24,27-40,43-58,131H2,1-17H3,(H2,132,180)(H2,133,181)(H,142,143)(H,148,192)(H,149,193)(H,150,208)(H,151,182)(H,152,190)(H,153,198)(H,154,200)(H,155,209)(H,156,201)(H,157,202)(H,158,210)(H,159,194)(H,160,196)(H,161,195)(H,162,199)(H,163,203)(H,164,211)(H,165,197)(H,166,212)(H,167,191)(H,168,205)(H,169,204)(H,170,213)(H,171,183)(H,172,206)(H,173,207)(H,184,185)(H,186,187)(H,188,189)(H,214,215)(H4,134,135,144)(H4,136,137,145)(H4,138,139,146)(H4,140,141,147)

2.1.3 InChI Key

KKNIUBFRGPFELP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)CC(C(=O)NC(C(C)C)C(=O)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC2=NC=CN2)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Pig Secretin

2. Pig Secretin Citrate

3. Pig Secretin Maleate

4. Pig Secretin Pentacetate

5. Pig Secretin Sulfate

6. Secrepan

7. Secretin Citrate, Pig

8. Secretin Kabi

9. Secretin Maleate, Pig

10. Secretin Pentacetate, Pig

11. Secretin Sulfate, Pig

12. Secretin, Pig

13. Secretin-kabi

14. Secretinkabi

2.2.2 Depositor-Supplied Synonyms

1. Secrepan

2. 1393-25-5

3. Secretin, Human

4. Secretolin

5. Vitrum

6. Secreflow

7. Secretin-kabi

8. Secretina

9. Secretine

10. Secretinum

11. Secretin-ferring

12. Secretine [inn-french]

13. Secretinum [inn-latin]

14. Secretina [inn-spanish]

15. Einecs 215-733-3

16. Unii-88c55n56uu

17. Secretin [usan:inn:ban:dcf:jan]

18. Hormone Of The Duodenal Mucosa That Activates Pancreatic Secretion And Lowers The Blood Sugar Level

19. Schembl677502

20. Secretin Synthetic Human

21. Gtpl1155

22. Gtpl3643

23. Secretin (porcine), 15-l-glutamic Acid-16-glycine-

24. 88c55n56uu

25. Akos015896025

26. L-histidyl-l-seryl-l-alpha-aspartylglycyl-l-threonyl-l-phenylalanyl-l-threonyl-l-seryl-l-alpha-glutamyl-l-leucyl-l-seryl-l-arginyl-l-leucyl-l-arginyl-l-alpha-aspartyl-l-seryl-l-alanyl-l-arginyl-l-leucyl-l-glutaminyl-l-arginyl-l-leucyl-l-leucyl-l-glutaminylglycyl-l-leucyl-l-valinamide

27. L-histidyl-l-seryl-l-alpha-aspartylglycyl-l-threonyl-l-phenylalanyl-l-threonyl-l-seryl-l-alpha-glutamyl-l-leucyl-l-seryl-l-arginyl-l-leucyl-l-arginyl-l-alpha-glutamylglycyl-l-alanyl-l-arginyl-l-leucyl-l-glutaminyl-l-arginyl-l-leucyl-l-leucyl-l-glutaminylglycyl-l-leucyl-l-valinamide

28. Q27088772

2.3 Create Date

2007-07-03

3 Chemical and Physical Properties

Molecular Formula	C₁₃₀H₂₁₉N₄₃O₄₂
Molecular Weight	3056.4 g/mol
XLogP3	-13.4
Hydrogen Bond Donor Count	52
Hydrogen Bond Acceptor Count	48
Rotatable Bond Count	109
Exact Mass	3055.6356330 g/mol
Monoisotopic Mass	3054.6322782 g/mol
Topological Polar Surface Area	1420 Å²
Heavy Atom Count	215
Formal Charge	0
Complexity	6980
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	27
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Drug and Medication Information

4.1 Drug Information

1 of 2
Drug Name	Secreflo
Active Ingredient	Secretin
Dosage Form	For solution
Route	intravenous
Strength	16ugm/vial
Market Status	Prescription
Company	Chirhoclin

2 of 2
Drug Name	Secreflo
Active Ingredient	Secretin
Dosage Form	For solution
Route	intravenous
Strength	16ugm/vial
Market Status	Prescription
Company	Chirhoclin

5 Pharmacology and Biochemistry

5.1 MeSH Pharmacological Classification

Gastrointestinal Agents

Drugs used for their effects on the gastrointestinal system, as to control gastric acidity, regulate gastrointestinal motility and water flow, and improve digestion. (See all compounds classified as Gastrointestinal Agents.)

Hormones

Chemical substances having a specific regulatory effect on the activity of a certain organ or organs. The term was originally applied to substances secreted by various ENDOCRINE GLANDS and transported in the bloodstream to the target organs. It is sometimes extended to include those substances that are not produced by the endocrine glands but that have similar effects. (See all compounds classified as Hormones.)