EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:219612 - Asperflavipine B

ChEBI IDCHEBI:219612
ChEBI NameAsperflavipine B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H45NO12
Net Charge0
Average Mass755.817
Monoisotopic Mass755.29418
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]3[C@@]23C(C)=C(O)C(=O)C(=O)[C@@]12[C@]1(O)C(=O)c2cocc2[C@@]3(C)C1=O
InChIInChI=1S/C42H45NO12/c1-15(2)10-23-27-18(5)17(4)12-20-11-16(3)8-9-24(44)29(46)25-26(32(49)39(20,27)37(52)43-23)35-41-33(50)30(47)28(45)19(6)40(41,34(25)55-35)38(7)22-14-54-13-21(22)31(48)42(41,53)36(38)51/h11-15,18,20,23-27,34-35,44-45,53H,8-10H2,1-7H3,(H,43,52)/b16-11+/t18-,20+,23+,24-,25-,26-,27+,34+,35-,38+,39+,40-,41-,42+/m1/s1
InChIKeyWEVIVHPYGGRQFI-YATGPBBTSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (28378450)
ChEBI Ontology
Outgoing Relation(s)
Asperflavipine B (CHEBI:219612) is a prostanoid (CHEBI:26347)
IUPAC Name 
(1R,2R,3S,5S,8S,9R,10S,13S,14E,18R,20S,21S,22R,23R,30R)-18,30,33-trihydroxy-10,11,15,23,34-pentamethyl-8-(2-methylpropyl)-26,36-dioxa-7-azanonacyclo[20.8.4.12,21.123,30.01,22.03,20.05,9.05,13.024,28]hexatriaconta-11,14,24,27,33-pentaene-4,6,19,29,31,32,35-heptone
Manual XrefsDatabases
78439529ChemSpider