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CHEBI:223381 - Voluhemin A

ChEBI IDCHEBI:223381
ChEBI NameVoluhemin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H51NO8
Net Charge0
Average Mass637.814
Monoisotopic Mass637.36147
SMILESCC(C)=C[C@H]1O[C@H]2[C@H]3O[C@@]34[C@H](CC[C@@]3(C)[C@@]4(O)CC[C@H]4C[C@@]5(O)c6c(CC7OC7(C)C)cccc6N[C@@]5(O)[C@@]43C)O[C@@H]2C(C)(C)O1
InChIInChI=1S/C37H51NO8/c1-19(2)16-25-43-27-28(31(5,6)45-25)42-23-13-14-32(7)33(8)21(12-15-35(32,40)36(23)29(27)46-36)18-34(39)26-20(17-24-30(3,4)44-24)10-9-11-22(26)38-37(33,34)41/h9-11,16,21,23-25,27-29,38-41H,12-15,17-18H2,1-8H3/t21-,23-,24?,25-,27+,28-,29+,32+,33-,34+,35-,36-,37+/m0/s1
InChIKeyPYSWWYGVLWQSNR-QWIUXTLFSA-N
Species of MetaboliteComponentSourceComments
Volutella (ncbitaxon:145966) - PubMed (32467602)
ChEBI Ontology
Outgoing Relation(s)
Voluhemin A (CHEBI:223381) 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]-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-3,11,16-triol