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CHEBI:35215 - apratoxin B

ChEBI IDCHEBI:35215
ChEBI Nameapratoxin B
Stars
Last Modified13 March 2018
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC44H67N5O8S
Net Charge0
Average Mass826.114
Monoisotopic Mass825.47104
SMILES[H]N1C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)N([H])C(=O)/C(C)=C/[C@H]2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@@H](C(C)(C)C)OC(=O)[C@@H]2CCCN2C(=O)[C@@H]1[C@@H](C)CC
InChIInChI=1S/C44H67N5O8S/c1-12-26(3)37-42(54)49-19-13-14-34(49)43(55)57-36(44(7,8)9)21-25(2)20-35(50)28(5)40-45-31(24-58-40)22-27(4)38(51)46-33(23-30-15-17-32(56-11)18-16-30)41(53)48(10)29(6)39(52)47-37/h15-18,22,25-26,28-29,31,33-37,50H,12-14,19-21,23-24H2,1-11H3,(H,46,51)(H,47,52)/b27-22+/t25-,26-,28-,29-,31-,33-,34-,35-,36-,37-/m0/s1
InChIKeyZSYPDXOLYNZQGO-RNTANXHRSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
apratoxin B (CHEBI:35215) is a 1,3-thiazoles (CHEBI:38418)
apratoxin B (CHEBI:35215) is a apratoxin (CHEBI:35214)
IUPAC Name 
7'''.1,4-anhydro(N-{3-[2-(3,7-dihydroxy-5,8,8-trimethylnonan-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-2-methylpropenoyl}-O-methyl-L-tyrosyl-N-methyl-L-alanyl-L-isoleucyl-L-proline)
Synonyms  Source
apratoxin BChemIDplus
(2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-(4-methoxybenzyl)-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.010,14]triaconta-1(30),25-diene-9,15,18,21,24-pentoneIUPAC
N-((2E)-3-((4S)-2-((1S,2S,4S,6S)-2,6-dihydroxy-1,4,7,7-tetramethyloctyl)-4,5-dihydro-4-thiazolyl)-2-methyl-1-oxo-2-propenyl)-O-methyl-L-tyrosyl-N-methyl-L-alanyl-L-isoleucyl-L-proline (4-16)-lactoneChemIDplus
Registry NumbersSources
Beilstein:9181280Beilstein
CAS:444885-29-4ChemIDplus