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CHEBI:223387 - Voluhemin B

ChEBI IDCHEBI:223387
ChEBI NameVoluhemin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H53NO8
Net Charge0
Average Mass651.841
Monoisotopic Mass651.37712
SMILESCO[C@@]12Nc3cccc(CC4OC4(C)C)c3[C@]1(O)C[C@@H]1CC[C@@]3(O)[C@@]45O[C@@H]4[C@@H]4O[C@H](C=C(C)C)OC(C)(C)[C@H]4O[C@H]5CC[C@]3(C)[C@]12C
InChIInChI=1S/C38H53NO8/c1-20(2)17-26-44-28-29(32(5,6)46-26)43-24-14-15-33(7)34(8)22(13-16-36(33,41)37(24)30(28)47-37)19-35(40)27-21(18-25-31(3,4)45-25)11-10-12-23(27)39-38(34,35)42-9/h10-12,17,22,24-26,28-30,39-41H,13-16,18-19H2,1-9H3/t22-,24-,25?,26-,28+,29-,30+,33+,34-,35+,36-,37-,38+/m0/s1
InChIKeyWSSPQHFLVBEQBI-FXWBJDMXSA-N
Species of MetaboliteComponentSourceComments
Volutella (ncbitaxon:145966) - PubMed (32467602)
ChEBI Ontology
Outgoing Relation(s)
Voluhemin B (CHEBI:223387) is a 16-hydroxy steroid (CHEBI:36840)
IUPAC Name 
(1R,2S,3R,11R,13S,16S,17S,19R,20R,22S,25S,27S)-9-[(3,3-dimethyloxiran-2-yl)methyl]-3-methoxy-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-5,7,9-triene-11,16-diol