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CHEBI:216584 - Aspergilasine D

Default Structure
ChEBI IDCHEBI:216584
ChEBI NameAspergilasine D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H49NO12
Net Charge0
Average Mass759.849
Monoisotopic Mass759.32548
SMILESCC1=C[C@@H]2/C=C(\C)CC[C@@H](O)[C@H]3O[C@]4(O)C(=O)C(O)=C(C)[C@]56[C@H]7O[C@H]([C@@H]3[C@@H]7C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C)[C@@]54[C@]1(O)C(=O)C(C)=C2COC[C@@]26C1=O
InChIInChI=1S/C42H49NO12/c1-15(2)10-23-27-18(5)17(4)12-21-11-16(3)8-9-24(44)29-25-26(31(47)38(21,27)36(50)43-23)33-39-20(7)28(45)32(48)42(52,55-29)41(39,34(25)54-33)40(51)30(46)19(6)22-13-53-14-37(22,39)35(40)49/h11-12,15,18,21,23-27,29,33-34,44-45,51-52H,8-10,13-14H2,1-7H3,(H,43,50)/b16-11+/t18-,21+,23+,24-,25-,26-,27+,29-,33+,34-,37+,38+,39-,40+,41+,42-/m1/s1
InChIKeyXHMIZGNHPDEJPO-GUOVHHFRSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (28783364)
ChEBI Ontology
Outgoing Relation(s)
Aspergilasine D (CHEBI:216584) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(1S,2S,4R,5R,6S,13R,14R,18S,20S,21R,24E,26S,29S,30R,31S,34S,36S)-6,16,18,21-tetrahydroxy-8,15,24,28,29-pentamethyl-31-(2-methylpropyl)-3,11,19-trioxa-32-azadecacyclo[18.15.1.16,13.02,14.04,36.05,14.05,18.09,13.026,34.030,34]heptatriaconta-8,15,24,27-tetraene-7,17,33,35,37-pentone
Manual XrefsDatabases
78439329ChemSpider