CHEBI:207312 - Nodulisporic acid C2

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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 C2
ChEBI ID CHEBI:207312
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C43H59NO7
Net Charge 0
Average Mass 701.945
Monoisotopic Mass 701.42915
InChI InChI=1S/C43H59NO7/c1-21(2)11-13-24-31-25(28-19-38(4,5)51-39(6,7)32(28)35(31)46)18-26-27-17-23-12-14-30-40(8,42(23,10)36(27)44-33(24)26)15-16-43(49)41(30,9)20-29(50-43)34(45)22(3)37(47)48/h11,18-19,22-23,29-30,32,34-35,44-46,49H,12-17,20H2,1-10H3,(H,47,48)/t22?,23-,29-,30+,32+,34?,35+,40-,41-,42+,43-/m0/s1
InChIKey RJBBYXNTYMCJHA-UEWKXTELSA-N
SMILES O=C(O)C(C(O)[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 C2 (CHEBI:207312) is a naphthofuran (CHEBI:39270)
IUPAC Name
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]-3-hydroxy-2-methylpropanoic acid
Manual Xref Database
9214960 ChemSpider
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