EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:202087 - Scyptolin A

ChEBI IDCHEBI:202087
ChEBI NameScyptolin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H69ClN8O14
Net Charge0
Average Mass981.542
Monoisotopic Mass980.46218
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)O
InChIInChI=1S/C45H69ClN8O14/c1-11-12-32(58)47-22(6)38(60)51-35(23(7)55)41(63)52-36-25(9)68-45(67)34(21(4)5)50-40(62)30(19-26-13-15-31(57)27(46)18-26)53(10)44(66)37(24(8)56)54-33(59)16-14-28(43(54)65)48-39(61)29(17-20(2)3)49-42(36)64/h13,15,18,20-25,28-30,33-37,55-57,59H,11-12,14,16-17,19H2,1-10H3,(H,47,58)(H,48,61)(H,49,64)(H,50,62)(H,51,60)(H,52,63)/t22-,23?,24?,25+,28+,29-,30-,33+,34-,35?,36-,37-/m0/s1
InChIKeyIZUSQHCHSMJXLV-QKFZNKGZSA-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 A (CHEBI:202087) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
2-[[(2S)-2-(butanoylamino)propanoyl]amino]-N-[(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]-3-hydroxybutanamide
Manual XrefsDatabases
78445089ChemSpider