MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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semaglutide

	Properties	Image
MNX_ID	MNXM1128790
reference	chebi:167574
formula	C₁₈₇H₂₉₁N₄₅O₅₉
global charge	0
mol weight	4113.641
InChIKey	DLSWIYLPEUIQAV-CCUURXOWSA-N
InChI	InChI=1S/C187H291N45O59/c1-18-105(10)154(180(282)208-108(13)159(261)216-133(86-114-89-200-119-50-40-39-49-117(114)119)170(272)218-129(82-102(4)5)171(273)228-152(103(6)7)178(280)215-121(53-44-72-199-186(192)193)162(264)201-91-141(242)209-120(52-43-71-198-185(190)191)161(263)204-94-151(257)258)230-172(274)131(83-111-45-33-31-34-46-111)219-167(269)126(64-69-149(253)254)214-166(268)122(51-41-42-70-195-144(245)98-290-79-78-289-76-74-197-145(246)99-291-80-77-288-75-73-196-139(240)66-61-127(183(285)286)211-140(241)54-37-29-27-25-23-21-19-20-22-24-26-28-30-38-55-146(247)248)212-158(260)107(12)206-157(259)106(11)207-165(267)125(60-65-138(189)239)210-142(243)92-202-163(265)123(62-67-147(249)250)213-168(270)128(81-101(2)3)217-169(271)130(85-113-56-58-116(238)59-57-113)220-175(277)135(95-233)223-177(279)137(97-235)224-179(281)153(104(8)9)229-174(276)134(88-150(255)256)221-176(278)136(96-234)225-182(284)156(110(15)237)231-173(275)132(84-112-47-35-32-36-48-112)222-181(283)155(109(14)236)227-143(244)93-203-164(266)124(63-68-148(251)252)226-184(287)187(16,17)232-160(262)118(188)87-115-90-194-100-205-115/h31-36,39-40,45-50,56-59,89-90,100-110,118,120-137,152-156,200,233-238H,18-30,37-38,41-44,51-55,60-88,91-99,188H2,1-17H3,(H2,189,239)(H,194,205)(H,195,245)(H,196,240)(H,197,246)(H,201,264)(H,202,265)(H,203,266)(H,204,263)(H,206,259)(H,207,267)(H,208,282)(H,209,242)(H,210,243)(H,211,241)(H,212,260)(H,213,270)(H,214,268)(H,215,280)(H,216,261)(H,217,271)(H,218,272)(H,219,269)(H,220,277)(H,221,278)(H,222,283)(H,223,279)(H,224,281)(H,225,284)(H,226,287)(H,227,244)(H,228,273)(H,229,276)(H,230,274)(H,231,275)(H,232,262)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,285,286)(H4,190,191,198)(H4,192,193,199)/t105-,106-,107-,108-,109+,110+,118-,120-,121-,122-,123-,124-,125-,126-,127+,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,152-,153-,154-,155-,156-/m0/s1
SMILES	CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)CC1=CN=CN1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)C(C)C

MNX internals

InChI (mnx)	InChI=1/C187H291N45O59/c1-18-105(10)154(180(282)208-108(13)159(261)216-133(86-114-89-200-119-50-40-39-49-117(114)119)170(272)218-129(82-102(4)5)171(273)228-152(103(6)7)178(280)215-121(53-44-72-199-186(192)193)162(264)201-91-141(242)209-120(52-43-71-198-185(190)191)161(263)204-94-151(257)258)230-172(274)131(83-111-45-33-31-34-46-111)219-167(269)126(64-69-149(253)254)214-166(268)122(51-41-42-70-195-144(245)98-290-79-78-289-76-74-197-145(246)99-291-80-77-288-75-73-196-139(240)66-61-127(183(285)286)211-140(241)54-37-29-27-25-23-21-19-20-22-24-26-28-30-38-55-146(247)248)212-158(260)107(12)206-157(259)106(11)207-165(267)125(60-65-138(189)239)210-142(243)92-202-163(265)123(62-67-147(249)250)213-168(270)128(81-101(2)3)217-169(271)130(85-113-56-58-116(238)59-57-113)220-175(277)135(95-233)223-177(279)137(97-235)224-179(281)153(104(8)9)229-174(276)134(88-150(255)256)221-176(278)136(96-234)225-182(284)156(110(15)237)231-173(275)132(84-112-47-35-32-36-48-112)222-181(283)155(109(14)236)227-143(244)93-203-164(266)124(63-68-148(251)252)226-184(287)187(16,17)232-160(262)118(188)87-115-90-194-100-205-115/h31-36,39-40,45-50,56-59,89-90,100-110,118,120-137,152-156,200,233-238H,18-30,37-38,41-44,51-55,60-88,91-99,188H2,1-17H3,(H2,189,239)(H,194,205)(H,195,245)(H,196,240)(H,197,246)(H,201,264)(H,202,265)(H,203,266)(H,204,263)(H,206,259)(H,207,267)(H,208,282)(H,209,242)(H,210,243)(H,211,241)(H,212,260)(H,213,270)(H,214,268)(H,215,280)(H,216,261)(H,217,271)(H,218,272)(H,219,269)(H,220,277)(H,221,278)(H,222,283)(H,223,279)(H,224,281)(H,225,284)(H,226,287)(H,227,244)(H,228,273)(H,229,276)(H,230,274)(H,231,275)(H,232,262)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,285,286)(H4,190,191,198)(H4,192,193,199)/t105-,106-,107-,108-,109+,110+,118-,120-,121-,122-,123-,124-,125-,126-,127+,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,152-,153-,154-,155-,156-/m0/s1
SMILES (mnx)	[CH3:1][CH2:18][C@H:105]([CH3:10])[C@@H:154]([C:180](=[N:208][C@@H:108]([CH3:13])[C:159](=[N:216][C@@H:133]([CH2:86][C:114]1=[CH:89][NH:200][C:119]2=[CH:50][CH:40]=[CH:39][CH:49]=[C:117]12)[C:170](=[N:218][C@@H:129]([CH2:82][CH:102]([CH3:4])[CH3:5])[C:171](=[N:228][C@@H:152]([CH:103]([CH3:6])[CH3:7])[C:178](=[N:215][C@@H:121]([CH2:53][CH2:44][CH2:72][NH:199][C:186](=[NH:192])[NH2:193])[C:162](=[N:201][CH2:91][C:141](=[N:209][C@@H:120]([CH2:52][CH2:43][CH2:71][NH:198][C:185](=[NH:190])[NH2:191])[C:161](=[N:204][CH2:94][C:151](=[O:257])[OH:258])[OH:263])[OH:242])[OH:264])[OH:280])[OH:273])[OH:272])[OH:261])[OH:282])[N:230]=[C:172]([C@H:131]([CH2:83][C:111]1=[CH:45][CH:33]=[CH:31][CH:34]=[CH:46]1)[N:219]=[C:167]([C@H:126]([CH2:64][CH2:69][C:149](=[O:253])[OH:254])[N:214]=[C:166]([C@H:122]([CH2:51][CH2:41][CH2:42][CH2:70][N:195]=[C:144]([CH2:98][O:290][CH2:79][CH2:78][O:289][CH2:76][CH2:74][N:197]=[C:145]([CH2:99][O:291][CH2:80][CH2:77][O:288][CH2:75][CH2:73][N:196]=[C:139]([CH2:66][CH2:61][C@H:127]([C:183](=[O:285])[OH:286])[N:211]=[C:140]([CH2:54][CH2:37][CH2:29][CH2:27][CH2:25][CH2:23][CH2:21][CH2:19][CH2:20][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][CH2:38][CH2:55][C:146](=[O:247])[OH:248])[OH:241])[OH:240])[OH:246])[OH:245])[N:212]=[C:158]([C@H:107]([CH3:12])[N:206]=[C:157]([C@H:106]([CH3:11])[N:207]=[C:165]([C@H:125]([CH2:60][CH2:65][C:138](=[NH:189])[OH:239])[N:210]=[C:142]([CH2:92][N:202]=[C:163]([C@H:123]([CH2:62][CH2:67][C:147](=[O:249])[OH:250])[N:213]=[C:168]([C@H:128]([CH2:81][CH:101]([CH3:2])[CH3:3])[N:217]=[C:169]([C@H:130]([CH2:85][C:113]1=[CH:57][CH:59]=[C:116]([OH:238])[CH:58]=[CH:56]1)[N:220]=[C:175]([C@H:135]([CH2:95][OH:233])[N:223]=[C:177]([C@H:137]([CH2:97][OH:235])[N:224]=[C:179]([C@H:153]([CH:104]([CH3:8])[CH3:9])[N:229]=[C:174]([C@H:134]([CH2:88][C:150](=[O:255])[OH:256])[N:221]=[C:176]([C@H:136]([CH2:96][OH:234])[N:225]=[C:182]([C@H:156]([C@@H:110]([CH3:15])[OH:237])[N:231]=[C:173]([C@H:132]([CH2:84][C:112]1=[CH:47][CH:35]=[CH:32][CH:36]=[CH:48]1)[N:222]=[C:181]([C@H:155]([C@@H:109]([CH3:14])[OH:236])[N:227]=[C:143]([CH2:93][N:203]=[C:164]([C@H:124]([CH2:63][CH2:68][C:148](=[O:251])[OH:252])[N:226]=[C:184]([C:187]([CH3:16])([CH3:17])[N:232]=[C:160]([C@H:118]([CH2:87][C:115]1=[CH:90][N:194]=[CH:100][NH:205]1)[NH2:188])[OH:262])[OH:287])[OH:266])[OH:244])[OH:283])[OH:275])[OH:284])[OH:278])[OH:276])[OH:281])[OH:279])[OH:277])[OH:271])[OH:270])[OH:265])[OH:243])[OH:267])[OH:259])[OH:260])[OH:268])[OH:269])[OH:274]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:167574 chebi:167574 DLSWIYLPEUIQAV-CCUURXOWSA-N	semaglutide L-histidyl-2-methylalanyl-L-alpha-glutamylglycyl-L-threonyl-L-phenylalanyl-L-threonyl-L-seryl-L-alpha-aspartyl-L-valyl-L-seryl-L-seryl-L-tyrosyl-L-leucyl-L-alpha-glutamylglycyl-L-glutaminyl-L-alanyl-L-alanyl-N(6)-((N-(17-carboxyheptadecanoyl)-D-gamma-glutamyl)amino-10-oxo-3,6,12,15-tetraoxa-9-azaheptadecanan-1-oyl)-L-lysyl-L-alpha-glutamyl-L-phenylalanyl-L-isoleucyl-L-alanyl-L-tryptophyl-L-leucyl-L-valyl-L-arginylglycyl-L-arginylglycine NN 9535 NN-9535 NN9535 NNC 0113-0217 NNC-0113-0217 Ozempic Rybelsus
kegg.drug:D10025 keggD:D10025 DLSWIYLPEUIQAV-CCUURXOWSA-N	Semaglutide (USAN/INN) Ozempic (TN) Semaglutide (genetical recombination) (JAN)
hmdb:HMDB0258219 DLSWIYLPEUIQAV-UHFFFAOYSA-N	Semaglutide 17-[(3-{[2-(2-{[(2-{2-[({5-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-amino-3-(1H-imidazol-5-yl)propanamido]-2-methylpropanamido}-4-carboxybutanamido)acetamido]-3-hydroxybutanamido}-3-phenylpropanamido)-3-hydroxybutanamido]-3-hydroxypropanamido}-3-carboxypropanamido)-3-methylbutanamido]-3-hydroxypropanamido}-3-hydroxypropanamido)-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido}-4-carboxybutanamido)acetamido]-4-carbamoylbutanamido}propanamido)propanamido]-5-({1-[(1-{[1-({1-[(1-{[1-({1-[(4-carbamimidamido-1-{[({4-carbamimidamido-1-[(carboxymethyl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}butyl)carbamoyl]-2-methylpropyl}carbamoyl)-3-methylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl)carbamoyl]ethyl}carbamoyl)-2-methylbutyl]carbamoyl}-2-phenylethyl)carbamoyl]-3-carboxypropyl}carbamoyl)pentyl}carbamoyl)methoxy]ethoxy}ethyl)carbamoyl]methoxy}ethoxy)ethyl]carbamoyl}-1-carboxypropyl)carbamoyl]heptadecanoic acid 17-[(3-{[2-(2-{[(2-{2-[({5-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-amino-3-(3H-imidazol-4-yl)propanamido]-2-methylpropanamido}-4-carboxybutanamido)acetamido]-3-hydroxybutanamido}-3-phenylpropanamido)-3-hydroxybutanamido]-3-hydroxypropanamido}-3-carboxypropanamido)-3-methylbutanamido]-3-hydroxypropanamido}-3-hydroxypropanamido)-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido}-4-carboxybutanamido)acetamido]-4-carbamoylbutanamido}propanamido)propanamido]-5-{[1-({1-[(1-{[1-({1-[(1-{[1-({4-carbamimidamido-1-[({[4-carbamimidamido-1-(carboxymethylcarbamoyl)butyl]carbamoyl}methyl)carbamoyl]butyl}carbamoyl)-2-methylpropyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-(1H-indol-3-yl)ethyl}carbamoyl)ethyl]carbamoyl}-2-methylbutyl)carbamoyl]-2-phenylethyl}carbamoyl)-3-carboxypropyl]carbamoyl}pentyl}carbamoyl)methoxy]ethoxy}ethyl)carbamoyl]methoxy}ethoxy)ethyl]carbamoyl}-1-carboxypropyl)carbamoyl]heptadecanoic acid 17-{[3-({2-[2-({[2-(2-{[(5-{[2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1-hydroxy-2-methylpropylidene)amino]-4-carboxy-1-hydroxybutylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)-1,3-dihydroxybutylidene]amino}-1,3-dihydroxypropylidene)amino]-3-carboxy-1-hydroxypropylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1,3-dihydroxypropylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-4-carboxy-1-hydroxybutylidene}amino)-1-hydroxyethylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene)amino]-1-hydroxypropylidene}amino)-1-hydroxypropylidene]amino}-5-({1-[(1-{[1-({1-[(1-{[1-({1-[(4-carbamimidamido-1-{[({4-carbamimidamido-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]butyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}butyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)-2-methylbutyl]-C-hydroxycarbonimidoyl}-2-phenylethyl)-C-hydroxycarbonimidoyl]-3-carboxypropyl}-C-hydroxycarbonimidoyl)pentyl)-C-hydroxycarbonimidoyl]methoxy}ethoxy)ethyl]-C-hydroxycarbonimidoyl}methoxy)ethoxy]ethyl}-C-hydroxycarbonimidoyl)-1-carboxypropyl]-C-hydroxycarbonimidoyl}heptadecanoate
keggD:M_D10025	secondary/obsolete/fantasy identifier