(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(2S)-1-[(2S)-2-{[(1S)-4-carbamimidamido-1-{[(1S,2R)-1-{[(1S)-2-carbamoyl-1-{[(1S,2R)-1-[({[(1S)-1-[({[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}methyl)carbamoyl]-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}butyl]carbamoyl}pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-{[(4R,7S,10S,13S,16S,19S,22R)-22-amino-16-(carbamoylmethyl)-7-[(1R)-1-hydroxyethyl]-10,19-bis(hydroxymethyl)-13-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosan-4-yl]formamido}-3-methylbutanamido]-4-methylpentanamido]acetamido}hexanamido]-4-methylpentanamido]-3-hydroxypropanamido]-4-carbamoylbutanamido]butanoic acid

• ChemBase编号: 134174
• 分子式: C145H240N44O48S2
• 平均质量: 3431.8531
• 单一同位素质量: 3429.71330766
• SMILES: C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)CC(C)C)CC(=O)N)CO)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N)O
• Canonical SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=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)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)[C@H](O)C)CO)[C@H](O)C)CC(=O)N)[C@H](O)C)CCCNC(=N)N)Cc1ccc(cc1)O)[C@H](O)C)CCC(=O)N)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@H](O)C)CO)CC(C)C)CC(=O)N)CC(C)C)CCCCN)CC(C)C)CO)CCC(=O)N)CCC(=O)O)CC(C)C)Cc1[nH]cnc1
• InChI: InChI=1S/C145H240N44O48S2/c1-65(2)45-86(175-139(232)110(70(11)12)183-136(229)99-63-239-238-62-79(148)117(210)178-96(59-191)134(227)174-92(52-104(151)202)131(224)172-90(49-69(9)10)129(222)180-98(61-193)135(228)187-114(74(16)197)142(235)181-99)118(211)158-55-106(204)162-80(25-18-20-40-146)120(213)169-89(48-68(7)8)128(221)179-97(60-192)133(226)167-83(34-37-102(149)200)122(215)165-85(36-39-109(207)208)123(216)171-88(47-67(5)6)127(220)173-91(51-77-54-156-64-161-77)130(223)164-81(26-19-21-41-147)121(214)170-87(46-66(3)4)126(219)166-84(35-38-103(150)201)125(218)186-113(73(15)196)141(234)177-94(50-76-30-32-78(199)33-31-76)143(236)189-44-24-29-101(189)137(230)168-82(27-22-42-157-145(154)155)124(217)185-112(72(14)195)140(233)176-93(53-105(152)203)132(225)184-111(71(13)194)138(231)160-56-107(205)163-95(58-190)119(212)159-57-108(206)182-115(75(17)198)144(237)188-43-23-28-100(188)116(153)209/h30-33,54,64-75,79-101,110-115,190-199H,18-29,34-53,55-63,146-148H2,1-17H3,(H2,149,200)(H2,150,201)(H2,151,202)(H2,152,203)(H2,153,209)(H,156,161)(H,158,211)(H,159,212)(H,160,231)(H,162,204)(H,163,205)(H,164,223)(H,165,215)(H,166,219)(H,167,226)(H,168,230)(H,169,213)(H,170,214)(H,171,216)(H,172,224)(H,173,220)(H,174,227)(H,175,232)(H,176,233)(H,177,234)(H,178,210)(H,179,221)(H,180,222)(H,181,235)(H,182,206)(H,183,229)(H,184,225)(H,185,217)(H,186,218)(H,187,228)(H,207,208)(H4,154,155,157)/t71-,72-,73-,74-,75-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,110+,111+,112+,113+,114+,115+/m1/s1
• InChIKey: BBBFJLBPOGFECG-VJVYQDLKSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(2S)-1-[(2S)-2-{[(1S)-4-carbamimidamido-1-{[(1S,2R)-1-{[(1S)-2-carbamoyl-1-{[(1S,2R)-1-[({[(1S)-1-[({[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}methyl)carbamoyl]-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}butyl]carbamoyl}pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-{[(4R,7S,10S,13S,16S,19S,22R)-22-amino-16-(carbamoylmethyl)-7-[(1R)-1-hydroxyethyl]-10,19-bis(hydroxymethyl)-13-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosan-4-yl]formamido}-3-methylbutanamido]-4-methylpentanamido]acetamido}hexanamido]-4-methylpentanamido]-3-hydroxypropanamido]-4-carbamoylbutanamido]butanoic acid
• IUPAC传统名: (4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(2S)-1-[(2S)-2-{[(1S)-4-carbamimidamido-1-{[(1S,2R)-1-{[(1S)-2-carbamoyl-1-{[(1S,2R)-1-[({[(1S)-1-[({[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}methyl)carbamoyl]-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}butyl]carbamoyl}pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-{[(4R,7S,10S,13S,16S,19S,22R)-22-amino-16-(carbamoylmethyl)-7-[(1R)-1-hydroxyethyl]-10,19-bis(hydroxymethyl)-13-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosan-4-yl]formamido}-3-methylbutanamido]-4-methylpentanamido]acetamido}hexanamido]-4-methylpentanamido]-3-hydroxypropanamido]-4-carbamoylbutanamido]butanoic acid
• 别名: Thyrocalcitonin; Calcitonin salmon

登记号

• CAS号: 47931-85-1
• EC号: 256-342-8
• MDL号: MFCD00133859
• PubChem SID: 162228451; 24900157
• PubChem CID: 16220016

理论计算性质

• Acid pKa: 3.5616164
• 质子受体: 55
• 质子供体: 52
• LogD (pH = 5.5): -36.070946
• LogD (pH = 7.4): -33.104733
• Log P: -28.825562
• 摩尔折射率: 851.6061 cm^3
• 极化性: 330.63156 Å^3
• 极化表面积: 1508.21 Å^2
• 可自由旋转的化学键: 98
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: 0.05 M acetic acid: soluble1 mg/mL, clear, colorless
• 外观: powder

安全信息

• RTECS编号: EV8000000
• 德国WGK号: 3
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• 个人保护装置: Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥75% peptide basis; ≥97% (HPLC); ≥98.0% (HPLC)
• 主要成分: amino acid analysis: in accordance
• Empirical Formula (Hill Notation): C145H240N44O48S2

详细说明

Sigma Aldrich - T3660

Amino Acid Sequence
Cys-Ser-Asn-Leu-Ser-Thr-Cys-Val-Leu-Gly-Lys-Leu-Ser-Gln-Glu-Leu-His-Lys-Leu-Gln-Thr-Tyr-Pro-Arg-Thr-Asn-Thr-Gly-Ser-Gly-Thr-Pro-NH2 [Disulfide bridge: 1-7]
Biochem/physiol Actions
Hypocalcemic hormone produced by the parafollicular C cells of the thyroid or by the ultimobranchial bodies of nonmammalian vertebrates. Decreases blood calcium and phosphate due to inhibition of resorption by osteoblasts and osteocytes.
Other Notes
32 amino acid polypeptide, 8 of which are conserved across all species.

Sigma Aldrich - 21051

Amino Acid Sequence
Cys-Ser-Asn-Leu-Ser-Thr-Cys-Val-Leu-Gly-Lys-Leu-Ser-Gln-Glu-Leu-His-Lys-Leu-Gln-Thr-Tyr-Pro-Arg-Thr-Asn-Thr-Gly-Ser-Gly-Thr-Pro-NH2 [Disulfide bridge: 1-7]
Biochem/physiol Actions
Hypocalcemic hormone produced by the parafollicular C cells of the thyroid or by the ultimobranchial bodies of nonmammalian vertebrates. Decreases blood calcium and phosphate due to inhibition of resorption by osteoblasts and osteocytes.
Other Notes
32 amino acid polypeptide, 8 of which are conserved across all species.
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