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CHEBI:204432 - Scyptolin B

ChEBI IDCHEBI:204432
ChEBI NameScyptolin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H80ClN9O16
Net Charge0
Average Mass1122.712
Monoisotopic Mass1121.54116
SMILESCCCC(=O)N[C@@H](C)C(=O)NC(C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]2CC[C@@H](O)N(C2=O)[C@@H](C(C)O)C(=O)N(C)[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)C(C)OC(=O)[C@H](C)NC(=O)CCC
InChIInChI=1S/C52H80ClN9O16/c1-13-15-37(65)54-26(7)44(68)59-42(29(10)77-51(75)27(8)55-38(66)16-14-2)48(72)60-41-30(11)78-52(76)40(25(5)6)58-46(70)35(23-31-17-19-36(64)32(53)22-31)61(12)50(74)43(28(9)63)62-39(67)20-18-33(49(62)73)56-45(69)34(21-24(3)4)57-47(41)71/h17,19,22,24-30,33-35,39-43,63-64,67H,13-16,18,20-21,23H2,1-12H3,(H,54,65)(H,55,66)(H,56,69)(H,57,71)(H,58,70)(H,59,68)(H,60,72)/t26-,27-,28?,29?,30+,33+,34-,35-,39+,40-,41-,42?,43-/m0/s1
InChIKeyKEOLGCFLKHISHR-SDKJDEFNSA-N
Species of MetaboliteComponentSourceComments
Scytonema hofmannii PCC 7110 (ncbitaxon:128403) - DOI (10.1016/s0031-9422(01)00400-9)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Scyptolin B (CHEBI:204432) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
[3-[[(2S)-2-(butanoylamino)propanoyl]amino]-4-[[(2S,5S,8S,11R,12S,15S,18R,21R)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-(1-hydroxyethyl)-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-oxobutan-2-yl] (2S)-2-(butanoylamino)propanoate
Manual XrefsDatabases
78445131ChemSpider