CHEBI:203542 - [Ile2,4]lichenysin G15

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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 [Ile2,4]lichenysin G15
ChEBI ID CHEBI:203542
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C54H96N8O12
Net Charge 0
Average Mass 1049.406
Monoisotopic Mass 1048.71477
InChI InChI=1S/C54H96N8O12/c1-13-34(10)45-52(71)58-40(28-33(8)9)50(69)61-46(35(11)14-2)53(72)59-41(30-44(65)66)49(68)57-39(27-32(6)7)51(70)62-47(36(12)15-3)54(73)74-37(24-22-20-18-16-17-19-21-23-31(4)5)29-43(64)56-38(48(67)60-45)25-26-42(55)63/h31-41,45-47H,13-30H2,1-12H3,(H2,55,63)(H,56,64)(H,57,68)(H,58,71)(H,59,72)(H,60,67)(H,61,69)(H,62,70)(H,65,66)/t34-,35-,36-,37?,38-,39+,40+,41-,45-,46-,47-/m0/s1
InChIKey RXJDVEBMQNNQOS-FTVYHRNRSA-N
SMILES O=C1OC(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(N[C@H](C(N[C@H](C(N[C@@H](C(N[C@H]1[C@H](CC)C)=O)CC(C)C)=O)CC(=O)O)=O)[C@H](CC)C)=O)[C@H](CC)C)CCC(=O)N)CCCCCCCCCC(C)C
Metabolite of Species Details
Bacillus (NCBI:txid1386) 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 [Ile2,4]lichenysin G15 (CHEBI:203542) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
2-[(3S,6R,9S,12S,15R,18S,21S)-21-(3-amino-3-oxopropyl)-3,12,18-tris[(2S)-butan-2-yl]-6,15-bis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid
Manual Xref Database
78437026 ChemSpider
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