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CHEBI:216577 - Aspergilasine C

Default Structure
ChEBI IDCHEBI:216577
ChEBI NameAspergilasine C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H47NO13
Net Charge0
Average Mass773.832
Monoisotopic Mass773.30474
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)=C2C(=O)OC[C@@]26C1=O
InChIInChI=1S/C42H47NO13/c1-14(2)10-21-25-17(5)16(4)12-20-11-15(3)8-9-22(44)28-23-24(30(47)38(20,25)36(51)43-21)32-39-19(7)27(45)31(48)42(53,56-28)41(39,33(23)55-32)40(52)29(46)18(6)26-34(49)54-13-37(26,39)35(40)50/h11-12,14,17,20-25,28,32-33,44-45,52-53H,8-10,13H2,1-7H3,(H,43,51)/b15-11+/t17-,20+,21+,22-,23-,24-,25+,28-,32+,33-,37+,38+,39-,40+,41+,42-/m1/s1
InChIKeyMBKCGGOHURFRMX-AEKANVMHSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (28783364)
ChEBI Ontology
Outgoing Relation(s)
Aspergilasine C (CHEBI:216577) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(1S,2S,4R,5R,6S,13S,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-7,10,17,33,35,37-hexone
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78439328ChemSpider