CHEBI:205894 - 1962-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 1962-A
ChEBI ID CHEBI:205894
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H45N5O8
Net Charge 0
Average Mass 603.717
Monoisotopic Mass 603.32681
InChI InChI=1S/C30H45N5O8/c1-16(2)11-22-30(42)43-23(12-17(3)4)28(40)32-15-25(38)35-26(18(5)6)29(41)34-21(27(39)31-14-24(37)33-22)13-19-7-9-20(36)10-8-19/h7-10,16-18,21-23,26,36H,11-15H2,1-6H3,(H,31,39)(H,32,40)(H,33,37)(H,34,41)(H,35,38)/t21-,22+,23-,26-/m0/s1
InChIKey YHTLEEMONFFJCU-LNEBKTTKSA-N
SMILES O=C1O[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(NCC(N[C@@H]1CC(C)C)=O)=O)CC2=CC=C(O)C=C2)C(C)C)CC(C)C
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 1962-A (CHEBI:205894) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3R,9S,12S,18S)-9-[(4-hydroxyphenyl)methyl]-3,18-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclooctadecane-2,5,8,11,14,17-hexone
Manual Xref Database
23309882 ChemSpider
View more database links