CHEBI:35216 - apratoxin C

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ChEBI Name apratoxin C
ChEBI ID CHEBI:35216
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C44H67N5O8S
Net Charge 0
Average Mass 826.09768
Monoisotopic Mass 825.47104
InChI InChI=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
InChIKey OIRVOJCFIYCVDL-ADWUXKIFSA-N
SMILES [H]N1[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@H](CS2)\C=C(C)\C1=O)C([H])(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 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 Sources
(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-pentone IUPAC
apratoxin C ChemIDplus
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)-lactone ChemIDplus
Registry Numbers Types Sources
444885-30-7 CAS Registry Number ChemIDplus
9180960 Beilstein Registry Number Beilstein
Last Modified
13 March 2018