• ChemBase ID: 133741
• Molecular Formular: C142H233N45O44
• Molecular Mass: 3274.64452
• Monoisotopic Mass: 3272.73780596
• 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](Cc1c[nH]cn1)NC(=O)CCNC(=O)CCc1ccc(cc1)O)O
• Canonical SMILES: 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](Cc1nc[nH]c1)NC(=O)CCNC(=O)CCc1ccc(cc1)O)CO)CC(=O)O)Cc1ccccc1)CO)CCC(=O)O)CC(C)C
• InChI: InChI=1S/C142H233N45O44/c1-67(2)49-88(131(224)186-111(73(13)14)114(145)207)165-106(199)60-160-116(209)85(36-39-102(143)195)170-125(218)91(52-70(7)8)177-127(220)92(53-71(9)10)175-119(212)82(28-22-45-157-140(148)149)167-122(215)86(37-40-103(144)196)171-126(219)90(51-69(5)6)173-118(211)81(27-21-44-156-139(146)147)166-115(208)74(15)163-133(226)98(62-188)181-130(223)97(58-110(205)206)179-121(214)83(29-23-46-158-141(150)151)168-124(217)89(50-68(3)4)174-120(213)84(30-24-47-159-142(152)153)169-134(227)99(63-189)182-128(221)93(54-72(11)12)176-123(216)87(38-42-108(201)202)172-135(228)101(65-191)184-138(231)113(76(17)193)187-132(225)94(55-78-25-19-18-20-26-78)180-137(230)112(75(16)192)185-107(200)61-161-117(210)96(57-109(203)204)178-136(229)100(64-190)183-129(222)95(56-79-59-154-66-162-79)164-105(198)43-48-155-104(197)41-33-77-31-34-80(194)35-32-77/h18-20,25-26,31-32,34-35,59,66-76,81-101,111-113,188-194H,21-24,27-30,33,36-58,60-65H2,1-17H3,(H2,143,195)(H2,144,196)(H2,145,207)(H,154,162)(H,155,197)(H,160,209)(H,161,210)(H,163,226)(H,164,198)(H,165,199)(H,166,208)(H,167,215)(H,168,217)(H,169,227)(H,170,218)(H,171,219)(H,172,228)(H,173,211)(H,174,213)(H,175,212)(H,176,216)(H,177,220)(H,178,229)(H,179,214)(H,180,230)(H,181,223)(H,182,221)(H,183,222)(H,184,231)(H,185,200)(H,186,224)(H,187,225)(H,201,202)(H,203,204)(H,205,206)(H4,146,147,156)(H4,148,149,157)(H4,150,151,158)(H4,152,153,159)/t74-,75+,76+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,111-,112-,113-/m0/s1
• InChIKey: SSNOLQGOKGOOCG-DSOQYHOLSA-N

NAMES AND DATABASE IDS

Names

• Synonyms: DATA-Secretin; Desaminotyrosyl-β-alanylsecretin (pig); [Desaminotyrosyl-β-alanyl]-Secretin; Deamino-Tyr-β-Ala-secretin, pig

Database IDs

• CAS Number: 61417-46-7
• EC Number: 262-773-2
• MDL Number: MFCD00133243
• PubChem SID: 162228018
• PubChem CID: 71308711

CALCULATED PROPERTIES

• Acid pKa: 2.9993248
• H Acceptors: 57
• H Donor: 54
• LogD (pH = 5.5): -27.099504
• LogD (pH = 7.4): -26.343512
• Log P: -24.392197
• Molar Refractivity: 853.8562 cm^3
• Polarizability: 317.04727 Å^3
• Polar Surface Area: 1473.86 Å^2
• Rotatable Bonds: 112
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥90% (HPLC)
• Compostion: Peptide content, ~70%

DETAILS

Sigma Aldrich - S4515

Amino Acid Sequence
3-(4-Hydroxyphenyl)propionyl-β-Ala-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
Application
Used as a tracer in a radioimmunoassay for secretin