CHEBI:58506 - Ile5-angiotensin II dizwitterion

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Ile5-angiotensin II dizwitterion
ChEBI ID CHEBI:58506
ChEBI ASCII Name Ile(5)-angiotensin II dizwitterion
Definition An 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C50H71N13O12
Net Charge 0
Average Mass 1046.17860
Monoisotopic Mass 1045.53451
InChI InChI=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
InChIKey CZGUSIXMZVURDU-JZXHSEFVSA-N
SMILES CC[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](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C([O-])=O
Roles Classification
Biological Role(s): human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Ile5-angiotensin II (CHEBI:2719) is tautomer of Ile5-angiotensin II dizwitterion (CHEBI:58506)
Synonym Source
angiotensin II UniProt
Last Modified
10 January 2017