CHEBI:223597 - Lipopeptin A

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Lipopeptin A
ChEBI ID CHEBI:223597
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C54H84N10O19
Net Charge 0
Average Mass 1177.317
Monoisotopic Mass 1176.59142
InChI InChI=1S/C54H84N10O19/c1-6-30(2)18-14-11-9-7-8-10-12-17-21-42(70)61-45-31(3)83-54(82)33(22-23-43(71)72)57-51(79)46(39(67)27-41(56)69)62-49(77)37(24-32-19-15-13-16-20-32)63(4)53(81)38(26-40(55)68)64(5)52(80)36(29-66)60-48(76)35(28-65)59-47(75)34(25-44(73)74)58-50(45)78/h13,15-16,19-20,30-31,33-39,45-46,65-67H,6-12,14,17-18,21-29H2,1-5H3,(H2,55,68)(H2,56,69)(H,57,79)(H,58,78)(H,59,75)(H,60,76)(H,61,70)(H,62,77)(H,71,72)(H,73,74)/t30-,31-,33-,34+,35-,36+,37+,38-,39-,45-,46-/m1/s1
InChIKey AXMACOGXBDPVJT-IZBDRIJVSA-N
SMILES O=C1O[C@@H]([C@@H](NC(=O)CCCCCCCCCC[C@@H](CC)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](CO)C(N([C@@H](C(N([C@H](C(N[C@@H](C(N[C@@H]1CCC(=O)O)=O)[C@H](O)CC(=O)N)=O)CC2=CC=CC=C2)C)=O)CC(=O)N)C)=O)CO)CC(=O)O)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) 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 Lipopeptin A (CHEBI:223597) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
3-[(3R,6R,9S,12R,15S,18R,21S,24R,25R)-6-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-12-(2-amino-2-oxoethyl)-9-benzyl-21-(carboxymethyl)-15,18-bis(hydroxymethyl)-10,13,25-trimethyl-24-[[(12R)-12-methyltetradecanoyl]amino]-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-3-yl]propanoic acid
Manual Xref Database
78443107 ChemSpider
View more database links