CHEBI:221911 - Jagaricin

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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 Jagaricin
ChEBI ID CHEBI:221911
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C56H84N12O16
Net Charge 0
Average Mass 1181.356
Monoisotopic Mass 1180.61282
InChI InChI=1S/C56H84N12O16/c1-7-10-11-12-13-14-15-16-17-18-37(72)27-44(74)61-38(8-2)51(78)68-48-33(6)84-56(83)42(26-35-28-58-30-60-35)65-53(80)46(31(4)69)66-45(75)29-59-49(76)40(23-24-43(57)73)63-50(77)39(9-3)62-52(79)41(25-34-19-21-36(71)22-20-34)64-54(81)47(32(5)70)67-55(48)82/h8-9,19-22,28,30-33,37,40-42,46-48,69-72H,7,10-18,23-27,29H2,1-6H3,(H2,57,73)(H,58,60)(H,59,76)(H,61,74)(H,62,79)(H,63,77)(H,64,81)(H,65,80)(H,66,75)(H,67,82)(H,68,78)/b38-8-,39-9+/t31-,32-,33+,37-,40+,41+,42+,46-,47+,48-/m0/s1
InChIKey GXSYDPCLPOIUNM-SDNZGRCJSA-N
SMILES O=C/1N[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)O[C@@H]([C@@H](C(N[C@@H](C(N[C@@H](C(N\C1=C\C)=O)CC2=CC=C(O)C=C2)=O)[C@@H](O)C)=O)NC(=O)/C(/NC(=O)C[C@@H](O)CCCCCCCCCCC)=C/C)C)CC=3NC=NC3)[C@@H](O)C)CCC(=O)N
Metabolite of Species Details
Janthinobacterium agaricidamnosum (NCBI:txid55508) 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 Jagaricin (CHEBI:221911) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3S)-N-[(Z)-1-[[(3R,6S,12R,15E,18R,21R,24S,25R)-12-(3-amino-3-oxopropyl)-15-ethylidene-6,21-bis[(1S)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-25-methyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-hydroxytetradecanamide