CHEBI:200012 - Ngercheumicin I

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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 Ngercheumicin I
ChEBI ID CHEBI:200012
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C45H82N6O11
Net Charge 0
Average Mass 883.182
Monoisotopic Mass 882.60416
InChI InChI=1S/C45H82N6O11/c1-10-11-12-13-14-15-16-17-18-19-20-21-32(54)25-37(55)46-33(22-27(2)3)41(57)51-39-31(9)62-45(61)35(24-29(6)7)48-40(56)34(23-28(4)5)47-43(59)38(30(8)53)50-42(58)36(26-52)49-44(39)60/h27-36,38-39,52-54H,10-26H2,1-9H3,(H,46,55)(H,47,59)(H,48,56)(H,49,60)(H,50,58)(H,51,57)/t30-,31-,32?,33?,34?,35?,36+,38-,39-/m0/s1
InChIKey KCWYZDWFWWWFPP-UHXNFSLZSA-N
SMILES O=C1O[C@H]([C@H](NC(=O)C(NC(=O)CC(O)CCCCCCCCCCCCC)CC(C)C)C(=O)N[C@@H](C(=O)N[C@H](C(NC(C(NC1CC(C)C)=O)CC(C)C)=O)[C@@H](O)C)CO)C
Metabolite of Species Details
Photobacteriumspecies (NCBI:txid660) 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 Ngercheumicin I (CHEBI:200012) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
3-hydroxy-N-[1-[[(9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide
Manual Xref Database
30771390 ChemSpider
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