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CHEBI:199750 - Nodulisporic acid B2

ChEBI IDCHEBI:199750
ChEBI NameNodulisporic acid B2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H57NO7
Net Charge0
Average Mass699.929
Monoisotopic Mass699.41350
SMILESC=C(C)[C@H]1Cc2c3c(cc4c5c(n1c24)[C@@]1(C)[C@@H](CC[C@@H]2[C@]1(C)CC[C@]1(O)O[C@H](C(O)C(C)C(=O)O)C[C@@]21C)C5)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O
InChIInChI=1S/C43H57NO7/c1-20(2)28-17-26-31-23(27-18-38(4,5)51-39(6,7)32(27)35(31)46)16-24-25-15-22-11-12-30-40(8,42(22,10)36(25)44(28)33(24)26)13-14-43(49)41(30,9)19-29(50-43)34(45)21(3)37(47)48/h16,18,21-22,28-30,32,34-35,45-46,49H,1,11-15,17,19H2,2-10H3,(H,47,48)/t21?,22-,28+,29-,30+,32+,34?,35+,40-,41-,42+,43-/m0/s1
InChIKeyNAYPRGXEKUQOLV-OIBXDPOISA-N
Species of MetaboliteComponentSourceComments
Nodulisporiumspecies (ncbitaxon:1897413) - PubMed (12270179)
ChEBI Ontology
Outgoing Relation(s)
Nodulisporic acid B2 (CHEBI:199750) is a naphthofuran (CHEBI:39270)
IUPAC Name 
3-[(3S,4S,7S,9S,11S,12R,15S,26R,27S,31R)-7,27-dihydroxy-3,4,11,23,23,25,25-heptamethyl-31-prop-1-en-2-yl-8,24-dioxa-1-azanonacyclo[16.13.1.02,17.03,15.04,12.07,11.020,28.021,26.029,32]dotriaconta-2(17),18,20(28),21,29(32)-pentaen-9-yl]-3-hydroxy-2-methylpropanoic acid
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25063570ChemSpider