CHEBI:212859 - Nostopeptolide L3

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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 Nostopeptolide L3
ChEBI ID CHEBI:212859
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C52H75N9O14
Net Charge 0
Average Mass 1050.221
Monoisotopic Mass 1049.54335
InChI InChI=1S/C52H75N9O14/c1-9-12-17-29(5)44(65)59-42-31(7)75-52(73)39-25-33(62)26-61(39)51(72)35(21-22-40(53)63)55-48(69)41(28(4)10-2)58-45(66)34(11-3)54-47(68)38-20-16-23-60(38)50(71)30(6)43(64)36(24-32-18-14-13-15-19-32)56-46(67)37(27-74-8)57-49(42)70/h11,13-15,17-19,28,30-31,33,35-39,41-42,62H,9-10,12,16,20-27H2,1-8H3,(H2,53,63)(H,54,68)(H,55,69)(H,56,67)(H,57,70)(H,58,66)(H,59,65)/b29-17-,34-11+/t28-,30?,31-,33+,35-,36?,37-,38-,39-,41-,42+/m0/s1
InChIKey MIJXOMVHUJDACZ-UHGSSAQESA-N
SMILES O=C/1N[C@H](C(=O)N[C@H](C(=O)N2[C@H](C(=O)O[C@H]([C@@H](NC(=O)/C(=C\CCC)/C)C(=O)N[C@H](C(NC(C(C(C(N3[C@H](C(N\C1=C\C)=O)CCC3)=O)C)=O)CC4=CC=CC=C4)=O)COC)C)C[C@H](C2)O)CCC(=O)N)[C@H](CC)C
Metabolite of Species Details
Nostoc (NCBI:txid1177) 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 Nostopeptolide L3 (CHEBI:212859) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(Z)-N-[(3S,6S,9E,12S,23S,26R,27S,30S,32R)-3-(3-amino-3-oxopropyl)-20-benzyl-6-[(2S)-butan-2-yl]-9-ethylidene-32-hydroxy-23-(methoxymethyl)-18,27-dimethyl-2,5,8,11,17,19,22,25,29-nonaoxo-28-oxa-1,4,7,10,16,21,24-heptazatricyclo[28.3.0.012,16]tritriacontan-26-yl]-2-methylhex-2-enamide