CHEBI:225576 - Lysobactin

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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 Lysobactin
ChEBI ID CHEBI:225576
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C58H97N15O17
Net Charge 0
Average Mass 1276.502
Monoisotopic Mass 1275.71869
InChI InChI=1S/C58H97N15O17/c1-12-30(10)39-53(85)71-40(31(11)75)52(84)64-24-38(76)69-42(45(78)47(60)79)55(87)68-37(25-74)57(89)90-46(32-17-14-13-15-18-32)43(73-51(83)36(23-28(6)7)66-48(80)33(59)21-26(2)3)56(88)72-41(44(77)29(8)9)54(86)67-35(22-27(4)5)50(82)65-34(49(81)70-39)19-16-20-63-58(61)62/h13-15,17-18,26-31,33-37,39-46,74-75,77-78H,12,16,19-25,59H2,1-11H3,(H2,60,79)(H,64,84)(H,65,82)(H,66,80)(H,67,86)(H,68,87)(H,69,76)(H,70,81)(H,71,85)(H,72,88)(H,73,83)(H4,61,62,63)/t30-,31-,33+,34+,35-,36-,37-,39-,40-,41-,42-,43-,44+,45-,46+/m0/s1
InChIKey KQMKBWMQSNKASI-AVSFGBOWSA-N
SMILES O=C1O[C@H](C2=CC=CC=C2)[C@H](NC(=O)[C@@H](NC(=O)[C@H](N)CC(C)C)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(N[C@H](C(NCC(N[C@H](C(N[C@H]1CO)=O)[C@H](O)C(=O)N)=O)=O)[C@@H](O)C)=O)[C@H](CC)C)CCCN=C(N)N)CC(C)C)[C@H](O)C(C)C
Metabolite of Species Details
Lysobacter (NCBI:txid68) 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 Lysobactin (CHEBI:225576) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
Manual Xref Database
9868564 ChemSpider
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