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CHEBI:210332 - Oscillapeptin D

ChEBI IDCHEBI:210332
ChEBI NameOscillapeptin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H77N7O17S
Net Charge0
Average Mass1128.309
Monoisotopic Mass1127.50967
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](C[C@H]2C=C[C@H](O)CC2)NC(=O)[C@@H](NC(=O)[C@@H](CCc2ccc(O)cc2)NC(=O)[C@@H](COS(=O)(=O)O)OC)[C@@H](C)OC1=O
InChIInChI=1S/C54H77N7O17S/c1-8-30(3)44-54(72)78-32(5)45(59-47(65)38(24-19-33-15-20-36(62)21-16-33)55-50(68)42(76-7)29-77-79(73,74)75)51(69)57-40(27-35-17-22-37(63)23-18-35)48(66)56-39-25-26-43(64)61(52(39)70)46(31(4)9-2)53(71)60(6)41(49(67)58-44)28-34-13-11-10-12-14-34/h10-17,20-22,30-32,35,37-46,62-64H,8-9,18-19,23-29H2,1-7H3,(H,55,68)(H,56,66)(H,57,69)(H,58,67)(H,59,65)(H,73,74,75)/t30-,31-,32+,35-,37-,38+,39-,40-,41-,42+,43+,44-,45-,46-/m0/s1
InChIKeyDZGWKZQZDPEAAS-KDCNAGLISA-N
Species of MetaboliteComponentSourceComments
Planktothrix agardhii (ncbitaxon:1160) - DOI (10.1016/s0040-4020(99)00341-5)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Oscillapeptin D (CHEBI:210332) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
[(2R)-3-[[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-15-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]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 XrefsDatabases
78437419ChemSpider