Ghrelin (rat), Endogenous GHS agonist

Key facts

CAS number

258338-12-4

Purity

> 95%

Form

Solid

Molecular weight

3314.8 Da

Molecular formula

C₁₄₇H₂₄₅N₄₅O₄₂

PubChem identifier

90479797

Nature

Synthetic

Solubility

Soluble in water.

Biochemical name

CID 90479797

Canonical SMILES

CCCCCCCC(=O)OCC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)N2CCCC2C(=O)NC(CCC(=O)O)C(=O)NC(CC3=CNC=N3)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(

Isomeric SMILES

CCCCCCCC(=O)OC[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3=CNC=N3)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CO)NC(=O)CN

InChI

InChI=1S/C147H245N45O42/c1-8-9-10-11-15-45-118(205)234-78-106(188-135(222)103(75-193)168-115(200)73-153)137(224)184-101(71-84-32-13-12-14-33-84)133(220)183-100(70-81(4)5)132(219)187-105(77-195)143(230)190-66-29-42-108(190)139(226)178-95(51-57-117(203)204)129(216)185-102(72-85-74-162-79-165-85)134(221)177-93(48-54-113(156)198)128(215)171-86(34-16-21-58-148)121(208)166-82(6)119(206)170-91(46-52-111(154)196)126(213)175-92(47-53-112(155)197)127(214)173-90(39-26-63-163-146(158)159)123(210)172-88(36-18-23-60-150)122(209)176-94(50-56-116(201)202)130(217)186-104(76-194)136(223)174-89(37-19-24-61-151)124(211)179-96(38-20-25-62-152)141(228)192-68-31-44-110(192)144(231)191-67-30-41-107(191)138(225)167-83(7)120(207)169-87(35-17-22-59-149)125(212)182-99(69-80(2)3)131(218)180-97(49-55-114(157)199)142(229)189-65-28-43-109(189)140(227)181-98(145(232)233)40-27-64-164-147(160)161/h12-14,32-33,74,79-83,86-110,193-195H,8-11,15-31,34-73,75-78,148-153H2,1-7H3,(H2,154,196)(H2,155,197)(H2,156,198)(H2,157,199)(H,162,165)(H,166,208)(H,167,225)(H,168,200)(H,169,207)(H,170,206)(H,171,215)(H,172,210)(H,173,214)(H,174,223)(H,175,213)(H,176,209)(H,177,221)(H,178,226)(H,179,211)(H,180,218)(H,181,227)(H,182,212)(H,183,220)(H,184,224)(H,185,216)(H,186,217)(H,187,219)(H,188,222)(H,201,202)(H,203,204)(H,232,233)(H4,158,159,163)(H4,160,161,164)/t82-,83-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-/m0/s1

InChIKey

ZVAOOKCCUBGSMI-MXAPAKLGSA-N

IUPAC name

(4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-octanoyloxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-6-amino-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]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid