EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:219865 - X-14868B

ChEBI IDCHEBI:219865
ChEBI NameX-14868B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H82O17
Net Charge0
Average Mass931.167
Monoisotopic Mass930.55520
SMILESCO[C@@H]1[C@@H](OC)[C@H](C)[C@@](O)(CC(=O)O)O[C@H]1[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](C)(OC)[C@H](C)C[C@@H]5C)C[C@@H]4O[C@@H]4C[C@H](OC)[C@@H](OC)[C@H](C)O4)O3)O2)C[C@H](O)[C@H]1C
InChIInChI=1S/C48H82O17/c1-24-19-25(2)46(9,57-14)62-37(24)32-20-33(59-36-21-31(53-10)41(55-12)29(6)58-36)43(60-32)45(8)16-15-34(61-45)44(7)17-18-47(65-44)22-30(49)26(3)38(63-47)27(4)39-42(56-13)40(54-11)28(5)48(52,64-39)23-35(50)51/h24-34,36-43,49,52H,15-23H2,1-14H3,(H,50,51)/t24-,25+,26+,27+,28-,29-,30-,31-,32+,33-,34+,36+,37-,38-,39-,40-,41-,42-,43+,44-,45-,46-,47+,48+/m0/s1
InChIKeyXNLVIVOTAABGHO-PSTPSUKPSA-N
Species of MetaboliteComponentSourceComments
Nocardiaspecies (ncbitaxon:1821) - PubMed (6853364)
ChEBI Ontology
Outgoing Relation(s)
X-14868B (CHEBI:219865) is a glycoside (CHEBI:24400)
IUPAC Name 
2-[(2R,3S,4S,5R,6S)-6-[(1R)-1-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-3-[(2R,4S,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy-5-[(2S,3S,5R,6S)-6-methoxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid
Manual XrefsDatabases
8232224ChemSpider