CHEBI:221194 - Nodulisporic acid C1

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Nodulisporic acid C1
ChEBI ID CHEBI:221194
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C43H57NO6
Net Charge 0
Average Mass 683.930
Monoisotopic Mass 683.41859
InChI InChI=1S/C43H57NO6/c1-22(2)11-13-26-32-27(30-21-38(4,5)50-39(6,7)33(30)35(32)45)19-28-29-18-24-12-14-31-40(8,42(24,10)36(29)44-34(26)28)15-16-43(48)41(31,9)20-25(49-43)17-23(3)37(46)47/h11,17,19,21,24-25,31,33,35,44-45,48H,12-16,18,20H2,1-10H3,(H,46,47)/b23-17+/t24-,25+,31+,33+,35+,40-,41-,42+,43-/m0/s1
InChIKey MCGZCRGDIAILMI-RPELRLKOSA-N
SMILES O=C(O)/C(=C/[C@H]1O[C@@]2(O)CC[C@]3([C@H]([C@@]2(C1)C)CC[C@@H]4[C@@]3(C=5NC=6C(=C7[C@@H](O)[C@@H]8C(OC(C=C8C7=CC6C5C4)(C)C)(C)C)CC=C(C)C)C)C)/C
Metabolite of Species Details
Nodulisporiumspecies MF5954 (NCBI:txid143268) See: PubMed
ChEBI Ontology
Outgoing Nodulisporic acid C1 (CHEBI:221194) is a naphthofuran (CHEBI:39270)
IUPAC Name
(E)-3-[(2S,3S,6S,8S,10S,11R,14S,25R,26S)-6,26-dihydroxy-2,3,10,22,22,24,24-heptamethyl-28-(3-methylbut-2-enyl)-7,23-dioxa-30-azaoctacyclo[14.14.0.02,14.03,11.06,10.017,29.019,27.020,25]triaconta-1(16),17,19(27),20,28-pentaen-8-yl]-2-methylprop-2-enoic acid
Manual Xref Database
9909801 ChemSpider
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