[des-octanoyl]-ghrelin (human)

Structural Information

Molecular Formula

C₁₄₁H₂₃₅N₄₇O₄₁

SMILES

C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC4=CNC=N4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CN

InChI

InChI=1S/C141H235N47O41/c1-73(2)62-92(123(213)175-90(42-48-107(150)196)135(225)185-58-22-37-102(185)132(222)176-91(138(228)229)34-21-57-160-141(155)156)177-116(206)79(28-11-15-51-142)164-112(202)76(7)162-130(220)100-35-24-60-187(100)137(227)103-38-25-61-188(103)134(224)89(31-14-18-54-145)174-115(205)81(30-13-17-53-144)168-128(218)97(69-190)181-121(211)87(43-49-109(198)199)170-113(203)80(29-12-16-52-143)165-114(204)82(32-19-55-158-139(151)152)166-117(207)84(39-45-104(147)193)169-119(209)86(41-47-106(149)195)173-133(223)111(75(5)6)184-122(212)83(33-20-56-159-140(153)154)167-118(208)85(40-46-105(148)194)171-126(216)95(65-78-67-157-72-161-78)180-120(210)88(44-50-110(200)201)172-131(221)101-36-23-59-186(101)136(226)99(71-192)183-124(214)93(63-74(3)4)178-125(215)94(64-77-26-9-8-10-27-77)179-129(219)98(70-191)182-127(217)96(68-189)163-108(197)66-146/h8-10,26-27,67,72-76,79-103,111,189-192H,11-25,28-66,68-71,142-146H2,1-7H3,(H2,147,193)(H2,148,194)(H2,149,195)(H2,150,196)(H,157,161)(H,162,220)(H,163,197)(H,164,202)(H,165,204)(H,166,207)(H,167,208)(H,168,218)(H,169,209)(H,170,203)(H,171,216)(H,172,221)(H,173,223)(H,174,205)(H,175,213)(H,176,222)(H,177,206)(H,178,215)(H,179,219)(H,180,210)(H,181,211)(H,182,217)(H,183,214)(H,184,212)(H,198,199)(H,200,201)(H,228,229)(H4,151,152,158)(H4,153,154,159)(H4,155,156,160)/t76-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,111-/m0/s1

InChIKey

BGHSOEHUOOAYMY-JTZMCQEISA-N

Compound name

(4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 71728433
• CID 90472032
• CID 91976965