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CHEBI:205905 - S-dehydroazasirosterol

ChEBI IDCHEBI:205905
ChEBI NameS-dehydroazasirosterol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H59NO6
Net Charge0
Average Mass733.990
Monoisotopic Mass733.43424
SMILESCc1cc(O)c2c3c(c(O)c4c(c13)O[C@@H](C)C4(C)C)C(=O)C1=C2O[C@H]2C=C3C(=CC[C@]4(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]34)[C@@]3(C)CC[C@H](O)C[C@]23N1
InChIInChI=1S/C47H59NO6/c1-22(2)23(3)11-12-24(4)29-13-14-30-28-20-33-47(21-27(49)15-18-46(47,10)31(28)16-17-45(29,30)9)48-39-41(52)37-36-34(25(5)19-32(50)35(36)43(39)54-33)42-38(40(37)51)44(7,8)26(6)53-42/h11-12,16,19-20,22-24,26-27,29-30,33,48-51H,13-15,17-18,21H2,1-10H3/b12-11+/t23-,24+,26-,27-,29+,30-,33-,45+,46+,47-/m0/s1
InChIKeyRBONDXITUZWYKS-HWUJHYJKSA-N
Species of MetaboliteComponentSourceComments
Neosetophoma cerealis (ncbitaxon:2718965) - PubMed (26840293)
ChEBI Ontology
Outgoing Relation(s)
S-dehydroazasirosterol (CHEBI:205905) is a ergostanoid (CHEBI:50403)
IUPAC Name 
(4S,7R,10R,11R,15R,18S,20R,28S)-10-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-18,25,34-trihydroxy-11,15,27,27,28,32-hexamethyl-3,29-dioxa-21-azanonacyclo[22.10.1.02,22.04,20.06,14.07,11.015,20.026,30.031,35]pentatriaconta-1(34),2(22),5,13,24,26(30),31(35),32-octaen-23-one
Manual XrefsDatabases
58196534ChemSpider