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CHEBI:35216 - apratoxin C

ChEBI IDCHEBI:35216
ChEBI Nameapratoxin C
Stars
Last Modified13 March 2018
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC44H67N5O8S
Net Charge0
Average Mass826.114
Monoisotopic Mass825.47104
SMILES[H]N1C(=O)/C(C)=C/[C@H]2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@@H](C([H])(C)C)OC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H]1Cc1ccc(OC)cc1
InChIInChI=1S/C44H67N5O8S/c1-12-27(5)38-43(54)49-19-13-14-35(49)44(55)57-37(25(2)3)21-26(4)20-36(50)29(7)40-45-32(24-58-40)22-28(6)39(51)46-34(23-31-15-17-33(56-11)18-16-31)42(53)47(9)30(8)41(52)48(38)10/h15-18,22,25-27,29-30,32,34-38,50H,12-14,19-21,23-24H2,1-11H3,(H,46,51)/b28-22+/t26-,27-,29-,30-,32-,34-,35-,36-,37-,38-/m0/s1
InChIKeyOIRVOJCFIYCVDL-ADWUXKIFSA-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 C (CHEBI:35216) is a 1,3-thiazoles (CHEBI:38418)
apratoxin C (CHEBI:35216) is a apratoxin (CHEBI:35214)
IUPAC Name 
7'''.1,4-anhydro(N-{3-[2-(3,7-dihydroxy-5,8-dimethylnonan-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-2-methylpropenoyl}-O-methyl-L-tyrosyl-N-methyl-L-alanyl-N-methyl-L-isoleucyl-L-proline)
Synonyms  Source
apratoxin CChemIDplus
(2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-3-hydroxy-22-(4-methoxybenzyl)-2,5,17,19,20,25-hexamethyl-7-(propan-2-yl)-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-trimethyloctyl)-4,5-dihydro-4-thiazolyl)-2-methyl-1-oxo-2-propenyl)-O-methyl-L-tyrosyl-N-methyl-L-alanyl-N-methyl-L-isoleucyl-L-proline (4-16)-lactoneChemIDplus
Registry NumbersSources
Beilstein:9180960Beilstein
CAS:444885-30-7ChemIDplus