CHEBI:210127 - IB-01212

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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 IB-01212
ChEBI ID CHEBI:210127
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C56H88N8O10
Net Charge 0
Average Mass 1033.366
Monoisotopic Mass 1032.66234
InChI InChI=1S/C56H88N8O10/c1-35(2)27-43(59(9)10)49(65)57-41-33-73-55(71)47(31-39-23-19-17-20-24-39)63(15)54(70)46(30-38(7)8)62(14)52(68)42(58-50(66)44(60(11)12)28-36(3)4)34-74-56(72)48(32-40-25-21-18-22-26-40)64(16)53(69)45(29-37(5)6)61(13)51(41)67/h17-26,35-38,41-48H,27-34H2,1-16H3,(H,57,65)(H,58,66)/t41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
InChIKey XTOBKTSIRIHFRH-VTWSTLNFSA-N
SMILES O=C1OC[C@H](NC(=O)[C@@H](N(C)C)CC(C)C)C(=O)N([C@H](C(=O)N([C@H](C(=O)OC[C@@H](C(N([C@H](C(N([C@H]1CC2=CC=CC=C2)C)=O)CC(C)C)C)=O)NC(=O)[C@@H](N(C)C)CC(C)C)CC3=CC=CC=C3)C)CC(C)C)C
Metabolite of Species Details
Clonostachys (NCBI:txid110564) 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 IB-01212 (CHEBI:210127) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2S)-N-[(3S,6S,9S,13S,16S,19S)-3,13-dibenzyl-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetrazacycloicos-9-yl]-2-(dimethylamino)-4-methylpentanamide
Manual Xref Database
9695702 ChemSpider
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