CHEBI:198876 - Apratoxin H

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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 Apratoxin H
ChEBI ID CHEBI:198876
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C46H71N5O8S
Net Charge 0
Average Mass 854.160
Monoisotopic Mass 853.50234
InChI InChI=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
InChIKey VCMQMWKGIHWSPX-BSMJCHRZSA-N
SMILES S1C2=N[C@H](C1)C=C(C(=O)N[C@H](C(=O)N([C@H](C(=O)N(C)[C@H](C(N3[C@H](C(O[C@@H](C[C@H](C[C@@H]([C@@H]2C)O)C)C(C)(C)C)=O)CCCC3)=O)[C@H](CC)C)C)C)CC4=CC=C(OC)C=C4)C
Metabolite of Species Details
Moorena producens (NCBI:txid1155739) See: PubMed
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 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