CHEBI:201965 - Nannochelin B

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 Nannochelin B
ChEBI ID CHEBI:201965
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C37H46N4O13
Net Charge 0
Average Mass 754.790
Monoisotopic Mass 754.30614
InChI InChI=1S/C37H46N4O13/c1-54-35(48)29(17-9-11-23-41(53)33(45)21-19-27-14-6-3-7-15-27)39-31(43)25-37(51,36(49)50)24-30(42)38-28(34(46)47)16-8-10-22-40(52)32(44)20-18-26-12-4-2-5-13-26/h2-7,12-15,18-21,28-29,51-53H,8-11,16-17,22-25H2,1H3,(H,38,42)(H,39,43)(H,46,47)(H,49,50)/b20-18+,21-19+/t28-,29-,37?/m0/s1
InChIKey MSIKUOJWOBZEKW-UYXGXLLSSA-N
SMILES O=C(N(O)CCCC[C@H](NC(=O)CC(O)(C(=O)O)CC(=O)N[C@H](C(=O)O)CCCCN(O)C(=O)/C=C/C1=CC=CC=C1)C(=O)OC)/C=C/C2=CC=CC=C2
Metabolite of Species Details
Nannocystis (NCBI:txid53) See: PubMed
ChEBI Ontology
Outgoing Nannochelin B (CHEBI:201965) is a α-amino acid ester (CHEBI:46874)
IUPAC Name
2-[2-[[(1S)-1-carboxy-5-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]pentyl]amino]-2-oxoethyl]-2-hydroxy-4-[[(2S)-6-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]-1-methoxy-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
Manual Xref Database
78439635 ChemSpider
View more database links