CHEBI:224577 - Sch-217048

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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 Sch-217048
ChEBI ID CHEBI:224577
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C57H88N10O14
Net Charge 0
Average Mass 1137.387
Monoisotopic Mass 1136.64815
InChI InChI=1S/C57H88N10O14/c1-12-34(7)46-55(78)67-28-18-17-22-40(67)51(74)61-45(32(3)4)54(77)64(10)41(25-27-44(70)71)57(80)81-48(35(8)13-2)52(75)60-37(30-36-20-15-14-16-21-36)53(76)66-29-19-23-39(66)49(72)59-31-43(69)65(11)47(33(5)6)56(79)63(9)38(50(73)62-46)24-26-42(58)68/h14-16,20-21,32-35,37-41,45-48H,12-13,17-19,22-31H2,1-11H3,(H2,58,68)(H,59,72)(H,60,75)(H,61,74)(H,62,73)(H,70,71)
InChIKey DJDJISZVDIETFI-UHFFFAOYSA-N
SMILES O=C1OC(C(=O)NC(C(=O)N2C(C(=O)NCC(=O)N(C(C(=O)N(C(C(NC(C(N3C(C(NC(C(N(C1CCC(=O)O)C)=O)C(C)C)=O)CCCC3)=O)C(CC)C)=O)CCC(=O)N)C)C(C)C)C)CCC2)CC4=CC=CC=C4)C(CC)C
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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ChEBI Ontology
Outgoing Sch-217048 (CHEBI:224577) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
3-[6-(3-amino-3-oxopropyl)-21-benzyl-3,24-di(butan-2-yl)-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-9,30-di(propan-2-yl)-25-oxa-1,4,7,10,13,19,22,28,31-nonazatricyclo[31.4.0.015,19]heptatriacontan-27-yl]propanoic acid
Manual Xref Database
23550657 ChemSpider
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