CHEBI:214457 - Nodulisporic acid B1

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 B1
ChEBI ID CHEBI:214457
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C43H55NO6
Net Charge 0
Average Mass 681.914
Monoisotopic Mass 681.40294
InChI InChI=1S/C43H55NO6/c1-21(2)30-18-28-32-25(29-20-38(4,5)50-39(6,7)33(29)35(32)45)17-26-27-16-23-11-12-31-40(8,42(23,10)36(27)44(30)34(26)28)13-14-43(48)41(31,9)19-24(49-43)15-22(3)37(46)47/h15,17,20,23-24,30-31,33,35,45,48H,1,11-14,16,18-19H2,2-10H3,(H,46,47)/b22-15+/t23-,24+,30+,31+,33+,35+,40-,41-,42+,43-/m0/s1
InChIKey PLSGFSOLCKJLJQ-KHJKSYPCSA-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=5N6C=7C(=C8[C@@H](O)[C@@H]9C(OC(C=C9C8=CC7C5C4)(C)C)(C)C)C[C@@H]6C(=C)C)C)C)/C
Metabolite of Species Details
Nodulisporiumspecies (NCBI:txid1897413) See: PubMed
ChEBI Ontology
Outgoing Nodulisporic acid B1 (CHEBI:214457) is a naphthofuran (CHEBI:39270)
IUPAC Name
(E)-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]-2-methylprop-2-enoic acid
Manual Xref Database
24685694 ChemSpider
View more database links