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CHEBI:214883 - Shearinine M

ChEBI IDCHEBI:214883
ChEBI NameShearinine M
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SubmitterMetaboLights
DownloadsMolfile
FormulaC37H45NO6
Net Charge0
Average Mass599.768
Monoisotopic Mass599.32469
SMILESCC1(C)C=C2c3cc4nc5c(c4cc3[C@@H](O)[C@@H]2C(C)(C)O1)C[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H](C(C)(C)O)OC3=CC[C@]2(C)[C@@]51C
InChIInChI=1S/C37H45NO6/c1-32(2)17-23-19-15-25-20(14-21(19)29(40)28(23)34(5,6)44-32)22-13-18-9-12-37(42)24-16-26(39)31(33(3,4)41)43-27(24)10-11-35(37,7)36(18,8)30(22)38-25/h10,14-18,28-29,31,38,40-42H,9,11-13H2,1-8H3/t18-,28+,29+,31-,35+,36+,37+/m0/s1
InChIKeyOZIVHSJFKVJUEY-HHKIDYJJSA-N
Species of MetaboliteComponentSourceComments
Escovopsis weberi (ncbitaxon:150374) - PubMed (29356159)
ChEBI Ontology
Outgoing Relation(s)
Shearinine M (CHEBI:214883) is a organic heterotricyclic compound (CHEBI:26979)
Shearinine M (CHEBI:214883) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(2S,3R,8R,12S,15S,21S,22R)-12,21-dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),5,10,18,20(28),26,29-heptaen-9-one