CHEBI:217287 - 1962-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 1962-B
ChEBI ID CHEBI:217287
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H45N5O7
Net Charge 0
Average Mass 587.718
Monoisotopic Mass 587.33190
InChI InChI=1S/C30H45N5O7/c1-17(2)12-22-30(41)42-23(13-18(3)4)28(39)32-16-25(37)35-26(19(5)6)29(40)34-21(14-20-10-8-7-9-11-20)27(38)31-15-24(36)33-22/h7-11,17-19,21-23,26H,12-16H2,1-6H3,(H,31,38)(H,32,39)(H,33,36)(H,34,40)(H,35,37)/t21-,22+,23-,26-/m0/s1
InChIKey BUYZWYKJFCKQNR-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=CC=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-B (CHEBI:217287) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3R,9S,12S,18S)-9-benzyl-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
27023691 ChemSpider
View more database links