EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:198992 - P371A1

ChEBI IDCHEBI:198992
ChEBI NameP371A1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H66N2O20
Net Charge0
Average Mass991.050
Monoisotopic Mass990.42089
SMILESCO[C@@H]1C[C@H](O[C@H]2C=C(C)C[C@]3(O)[C@@H](OC(C)=O)[C@@H](O)C4=C(C(=O)c5ccc([C@H]6C[C@@H](O[C@H]7C[C@](C)(O)[C@H](O[C@H]8CC[C@H](NC(N)=O)[C@@H](C)O8)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)c(O)c5C4=O)[C@]23O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C48H66N2O20/c1-18-13-30(69-32-15-28(62-8)37(52)21(4)65-32)48(61)36-35(42(57)44(67-23(6)51)47(48,60)16-18)41(56)34-25(40(36)55)10-9-24(39(34)54)27-14-29(38(53)20(3)63-27)68-33-17-46(7,59)43(22(5)66-33)70-31-12-11-26(19(2)64-31)50-45(49)58/h9-10,13,19-22,26-33,37-38,42-44,52-54,57,59-61H,11-12,14-17H2,1-8H3,(H3,49,50,58)/t19-,20-,21+,22-,26+,27-,28-,29-,30+,31+,32+,33+,37-,38-,42+,43-,44+,46+,47+,48-/m1/s1
InChIKeyXZVHWZBYXIKFDW-YACLHCDYSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (10869202)
ChEBI Ontology
Outgoing Relation(s)
P371A1 (CHEBI:198992) is a anthraquinone (CHEBI:22580)
P371A1 (CHEBI:198992) is a glycoside (CHEBI:24400)
IUPAC Name 
[(1S,4aS,5S,6S,12bS)-9-[(2R,4R,5R,6R)-4-[(2S,4S,5R,6R)-5-[(2S,5S,6R)-5-(carbamoylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-4a,6,8,12b-tetrahydroxy-1-[(2S,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrobenzo[a]anthracen-5-yl] acetate
Manual XrefsDatabases
8030307ChemSpider