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CHEBI:198876 - Apratoxin H

ChEBI IDCHEBI:198876
ChEBI NameApratoxin H
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H71N5O8S
Net Charge0
Average Mass854.168
Monoisotopic Mass853.50234
SMILESCC[C@H](C)[C@H]1C(=O)N2CCCC[C@H]2C(=O)O[C@H](C(C)(C)C)C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@@H](C=C(C)C(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N(C)[C@@H](C)C(=O)N1C)CS2
InChIInChI=1S/C46H71N5O8S/c1-13-28(3)39-44(56)51-21-15-14-16-36(51)45(57)59-38(46(7,8)9)23-27(2)22-37(52)30(5)41-47-33(26-60-41)24-29(4)40(53)48-35(25-32-17-19-34(58-12)20-18-32)43(55)49(10)31(6)42(54)50(39)11/h17-20,24,27-28,30-31,33,35-39,52H,13-16,21-23,25-26H2,1-12H3,(H,48,53)/t27-,28-,30-,31-,33-,35-,36-,37-,38-,39-/m0/s1
InChIKeyVCMQMWKGIHWSPX-BSMJCHRZSA-N
Species of MetaboliteComponentSourceComments
Moorena producens (ncbitaxon:1155739) - PubMed (24016099)
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 H (CHEBI:198876) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S,3S,5S,7S,10S,17S,20S,23S,28S)-17-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-23-[(4-methoxyphenyl)methyl]-2,5,18,20,21,26-hexamethyl-8-oxa-30-thia-15,18,21,24,31-pentazatricyclo[26.2.1.010,15]hentriaconta-1(31),26-diene-9,16,19,22,25-pentone