CHEBI:199515 - Grabetaypeptolide C

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Grabetaypeptolide C
ChEBI ID CHEBI:199515
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C56H79N9O10S2
Net Charge 0
Average Mass 1102.420
Monoisotopic Mass 1101.53913
InChI InChI=1S/C56H79N9O10S2/c1-12-38-50-60-40(30-76-50)52(70)62(9)42(26-31(2)3)48(68)61-45(35(8)66)49(69)57-34(7)33(6)56(74)75-44(28-37-22-17-14-18-23-37)54(72)64(11)46(32(4)5)55(73)65-25-19-24-41(65)53(71)63(10)43(27-36-20-15-13-16-21-36)51-59-39(29-77-51)47(67)58-38/h13-18,20-23,31-35,38-46,66H,12,19,24-30H2,1-11H3,(H,57,69)(H,58,67)(H,61,68)/t33-,34-,35-,38-,39+,40+,41+,42-,43+,44+,45-,46+/m1/s1
InChIKey KUUZFDUZAFJFSJ-WLXMMAAGSA-N
SMILES S1C2=N[C@@H](C1)C(=O)N[C@@H](C=3SC[C@H](N3)C(=O)N([C@@H](C(=O)N[C@@H](C(=O)N[C@@H]([C@H](C(O[C@H](C(N([C@H](C(N4[C@H](C(N([C@H]2CC5=CC=CC=C5)C)=O)CCC4)=O)C(C)C)C)=O)CC6=CC=CC=C6)=O)C)C)[C@H](O)C)CC(C)C)C)CC
Metabolite of Species Details
Lyngbya confervoides (NCBI:txid207921) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Grabetaypeptolide C (CHEBI:199515) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2R,5R,9S,12S,18S,21S,24R,25R,28R,31R,34R)-9,21-dibenzyl-2-ethyl-28-[(1R)-1-hydroxyethyl]-10,19,24,25,32-pentamethyl-31-(2-methylpropyl)-18-propan-2-yl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone
Manual Xref Database
26612923 ChemSpider
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