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CHEBI:58506 - Ile5-angiotensin II dizwitterion

ChEBI IDCHEBI:58506
ChEBI NameIle5-angiotensin II dizwitterion
Stars
ASCII NameIle(5)-angiotensin II dizwitterion
DefinitionAn amino acid zwitterion that is the dizwitterionic form of Ile5-angiotensin II having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated.
Last Modified10 January 2017
DownloadsMolfile
FormulaC50H71N13O12
Net Charge0
Average Mass1046.197
Monoisotopic Mass1045.53451
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1cncn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1
InChIKeyCZGUSIXMZVURDU-JZXHSEFVSA-N
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
Ile5-angiotensin II dizwitterion (CHEBI:58506) has role human metabolite (CHEBI:77746)
Ile5-angiotensin II dizwitterion (CHEBI:58506) is a amino-acid zwitterion (CHEBI:35238)
Ile5-angiotensin II dizwitterion (CHEBI:58506) is tautomer of Ile5-angiotensin II (CHEBI:2719)
Incoming Relation(s)
Ile5-angiotensin II (CHEBI:2719) is tautomer of Ile5-angiotensin II dizwitterion (CHEBI:58506)
UniProt Name  Source
angiotensin IIUniProt