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Angiotensin III

PropertiesImage
MNX_IDMNXM42096 Image of MNXM42096
referencechebi:89666
formulaC46H66N12O9
global charge0
mol weight931.109
InChIKeyQMMRCKSBBNJCMR-KMZPNFOHSA-N
InChIInChI=1S/C46H66N12O9/c1-5-27(4)38(57-40(61)33(21-29-15-17-31(59)18-16-29)53-42(63)37(26(2)3)56-39(60)32(47)13-9-19-51-46(48)49)43(64)54-34(23-30-24-50-25-52-30)44(65)58-20-10-14-36(58)41(62)55-35(45(66)67)22-28-11-7-6-8-12-28/h6-8,11-12,15-18,24-27,32-38,59H,5,9-10,13-14,19-23,47H2,1-4H3,(H,50,52)(H,53,63)(H,54,64)(H,55,62)(H,56,60)(H,57,61)(H,66,67)(H4,48,49,51)/t27-,32-,33-,34-,35-,36-,37-,38-/m0/s1
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O
MNX internals
InChI (mnx)InChI=1/C46H66N12O9/c1-5-27(4)38(57-40(61)33(21-29-15-17-31(59)18-16-29)53-42(63)37(26(2)3)56-39(60)32(47)13-9-19-51-46(48)49)43(64)54-34(23-30-24-50-25-52-30)44(65)58-20-10-14-36(58)41(62)55-35(45(66)67)22-28-11-7-6-8-12-28/h6-8,11-12,15-18,24-27,32-38,59H,5,9-10,13-14,19-23,47H2,1-4H3,(H,50,52)(H,53,63)(H,54,64)(H,55,62)(H,56,60)(H,57,61)(H,66,67)(H4,48,49,51)/t27-,32-,33-,34-,35-,36-,37-,38-/m0/s1 Image of MNXM42096
SMILES (mnx)[CH3:1][CH2:5][C@H:27]([CH3:4])[C@@H:38]([C:43](=[N:54][C@@H:34]([CH2:23][C:30]1=[CH:24][N:50]=[CH:25][NH:52]1)[C:44]([N:58]1[CH2:20][CH2:10][CH2:14][C@H:36]1[C:41](=[N:55][C@@H:35]([CH2:22][C:28]1=[CH:11][CH:7]=[CH:6][CH:8]=[CH:12]1)[C:45](=[O:66])[OH:67])[OH:62])=[O:65])[OH:64])[N:57]=[C:40]([C@H:33]([CH2:21][C:29]1=[CH:16][CH:18]=[C:31]([OH:59])[CH:17]=[CH:15]1)[N:53]=[C:42]([C@H:37]([CH:26]([CH3:2])[CH3:3])[N:56]=[C:39]([C@H:32]([CH2:13][CH2:9][CH2:19][NH:51][C:46](=[NH:48])[NH2:49])[NH2:47])[OH:60])[OH:63])[OH:61]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:89666
chebi:89666
QMMRCKSBBNJCMR-KMZPNFOHSA-N 		Angiotensin III
(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid
Des-Asp-1-Angiotensin II

seed.compound:cpd14579
seedM:cpd14579
kegg.compound:C15848
keggC:C15848
QMMRCKSBBNJCMR-KMZPNFOHSA-N
QMMRCKSBBNJCMR-KMZPNFOHSA-O 		Angiotensin III
hmdb:HMDB0001036
QMMRCKSBBNJCMR-KMZPNFOHSA-N 		Angiotensin III
(2S)-2-({[(2S)-1-[(2S)-2-{[(2S,3S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-phenylpropanoate
(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid
(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid
Angiotensin II, des-asp
Des asp angiotensin II
Des aspartyl angiotensin II
Des-asp angiotensin II
Des-asp-1-angiotensin II
Des-aspartyl-angiotensin II

sabiork.compound:28013
sabiorkM:28013 		Angiotensin III
Arg-Val-Tyr-Ile-His-Pro-Phe

metacyc.compound:CPD-23973
metacycM:CPD-23973
QMMRCKSBBNJCMR-KMZPNFOHSA-O 		angiotensin-3
Arg-Val-Tyr-Ile-His-Pro-Phe
angiotensin III

hmdb:HMDB01036
keggC:M_C15848
seedM:M_cpd14579 		secondary/obsolete/fantasy identifier