EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:219618 - Asperflavipine A

ChEBI IDCHEBI:219618
ChEBI NameAsperflavipine A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC66H80N2O17
Net Charge0
Average Mass1173.363
Monoisotopic Mass1172.54570
SMILESCC1=C[C@@H]2/C=C(\C)CC[C@@H](O)C(=O)[C@H]3[C@H](C(=O)[C@]24C(=O)N[C@@H](CC(C)C)[C@@H]4[C@@H]1C)[C@@H]1O[C@H]3C2=C(C)C(=O)[C@]3(O)C(=O)[C@@]21[C@@]12C(C)=C(O)C(=O)[C@@]4(O)O[C@]5(O)[C@H]6[C@H](C(=O)[C@@]78C(=O)N[C@@H](CC(C)C)[C@@H]7[C@H](C)C(C)=C[C@@H]8/C=C(\C)CC[C@H]5O)[C@@H]1O[C@H]6[C@@]324
InChIInChI=1S/C66H80N2O17/c1-23(2)17-35-42-29(9)27(7)21-33-19-25(5)13-15-37(69)47(72)39-40(50(74)59(33,42)57(78)67-35)53-61-44(48(39)83-53)31(11)49(73)63(80,56(61)77)65-55-45-41-51(75)60-34(22-28(8)30(10)43(60)36(18-24(3)4)68-58(60)79)20-26(6)14-16-38(70)64(45,81)85-66(65,82)52(76)46(71)32(12)62(61,65)54(41)84-55/h19-24,29-30,33-43,45,48,53-55,69-71,80-82H,13-18H2,1-12H3,(H,67,78)(H,68,79)/b25-19+,26-20+/t29-,30-,33+,34+,35+,36+,37-,38-,39-,40-,41-,42+,43+,45+,48-,53+,54+,55-,59+,60+,61-,62-,63+,64+,65+,66-/m1/s1
InChIKeyNBIIWMBBABADKB-RJCXOPTCSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (28378450)
ChEBI Ontology
Outgoing Relation(s)
Asperflavipine A (CHEBI:219618) is a sesquarterpenoid (CHEBI:51961)
IUPAC Name 
(1R,2R,6S,8R,9R,12E,14S,17S,18R,19S,22S,24S,25S,27R,28R,29S,33R,34S,36R,39E,41S,44S,45R,46S,49S,51S,52S,55S)-4,6,8,9,29,36-hexahydroxy-3,12,16,17,31,39,43,44-octamethyl-19,46-bis(2-methylpropyl)-7,26,54-trioxa-20,47-diazatetradecacyclo[27.23.1.18,24.133,52.01,32.02,25.02,28.06,28.014,22.018,22.034,51.041,49.045,49.027,55]pentapentaconta-3,12,15,31,39,42-hexaene-5,21,23,30,35,48,50,53-octone
Manual XrefsDatabases
78439530ChemSpider