Calcitonin (pork natural)

Structural Information

Molecular Formula

C₁₆₀H₂₃₃N₄₃O₄₇S₃

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](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N[C@@H](CC6=CNC=N6)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CC8=CC=CC=C8)C(=O)NCC(=O)N9CCC[C@H]9C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N)O

InChI

InChI=1S/C160H233N43O47S3/c1-78(2)52-100(185-152(243)113(65-128(220)221)194-137(228)96(32-21-22-47-161)179-147(238)108(60-89-66-171-95-31-20-19-30-93(89)95)189-144(235)105(58-87-36-40-91(210)41-37-87)182-132(223)82(9)176-153(244)115(72-205)197-142(233)102(54-80(5)6)183-140(231)101(53-79(3)4)186-156(247)118-76-253-252-75-94(162)133(224)195-116(73-206)154(245)193-112(64-123(165)214)149(240)184-103(55-81(7)8)143(234)198-117(74-207)155(246)200-129(83(10)208)158(249)199-118)141(232)191-111(63-122(164)213)151(242)192-110(62-121(163)212)150(241)188-107(59-88-38-42-92(211)43-39-88)145(236)190-109(61-90-67-169-77-175-90)148(239)180-97(33-23-48-170-160(167)168)138(229)187-106(57-86-28-17-14-18-29-86)146(237)196-114(71-204)136(227)173-68-124(215)177-99(46-51-251-12)134(225)172-69-125(216)178-104(56-85-26-15-13-16-27-85)135(226)174-70-126(217)202-49-25-35-120(202)157(248)181-98(44-45-127(218)219)139(230)201-130(84(11)209)159(250)203-50-24-34-119(203)131(166)222/h13-20,26-31,36-43,66-67,77-84,94,96-120,129-130,171,204-211H,21-25,32-35,44-65,68-76,161-162H2,1-12H3,(H2,163,212)(H2,164,213)(H2,165,214)(H2,166,222)(H,169,175)(H,172,225)(H,173,227)(H,174,226)(H,176,244)(H,177,215)(H,178,216)(H,179,238)(H,180,239)(H,181,248)(H,182,223)(H,183,231)(H,184,240)(H,185,243)(H,186,247)(H,187,229)(H,188,241)(H,189,235)(H,190,236)(H,191,232)(H,192,242)(H,193,245)(H,194,228)(H,195,224)(H,196,237)(H,197,233)(H,198,234)(H,199,249)(H,200,246)(H,201,230)(H,218,219)(H,220,221)(H4,167,168,170)/t82-,83+,84+,94-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,129-,130-/m0/s1

InChIKey

IXORWGHGSOABEO-AQZOCZKHSA-N

Compound name

(4S)-4-[[(2S)-1-[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-22-amino-16-(2-amino-2-oxoethyl)-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-hexazacyclotricosane-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 122173809