CHEBI:226018 - Oscillapeptin B

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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 Oscillapeptin B
ChEBI ID CHEBI:226018
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C57H79N7O18S
Net Charge 0
Average Mass 1182.350
Monoisotopic Mass 1181.52023
InChI InChI=1S/C57H79N7O18S/c1-10-31(3)47-57(75)82-34(6)48(62-51(69)41(23-16-35-12-19-38(65)20-13-35)58-53(71)45(80-9)30-81-83(76,77)78)54(72)59-40(24-17-36-18-26-44(66)33(5)28-36)50(68)60-42-25-27-46(67)64(55(42)73)49(32(4)11-2)56(74)63(7)43(52(70)61-47)29-37-14-21-39(79-8)22-15-37/h12-15,18-22,26,28,31-32,34,40-43,45-49,65-67H,10-11,16-17,23-25,27,29-30H2,1-9H3,(H,58,71)(H,59,72)(H,60,68)(H,61,70)(H,62,69)(H,76,77,78)/t31-,32-,34+,40-,41-,42-,43-,45+,46+,47-,48-,49-/m0/s1
InChIKey NLQWQLCUSBPPRU-CLQLWTEMSA-N
SMILES S(=O)(=O)(OC[C@@H](OC)C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N([C@@H]([C@H](CC)C)C(N([C@H](C(N[C@H](C(O[C@@H]1C)=O)[C@H](CC)C)=O)CC3=CC=C(OC)C=C3)C)=O)[C@H](O)CC2)CCC4=CC(=C(O)C=C4)C)CCC5=CC=C(O)C=C5)O
Metabolite of Species Details
Planktothrix agardhii (NCBI:txid1160) See: DOI
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 Oscillapeptin B (CHEBI:226018) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
[(2R)-3-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxy-3-methylphenyl)ethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulate
Manual Xref Database
9019225 ChemSpider
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