CHEBI:198739 - Nodulisporic acid D1

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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 D1
ChEBI ID CHEBI:198739
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C38H49NO5
Net Charge 0
Average Mass 599.812
Monoisotopic Mass 599.36107
InChI InChI=1S/C38H49NO5/c1-20(32(40)41)13-23-18-36(7)30-10-9-22-16-26-25-17-24-21(14-28-27(24)19-33(2,3)44-34(28,4)5)15-29(25)39-31(26)37(22,8)35(30,6)11-12-38(36,42)43-23/h13,15,17,19,22-23,28,30,39,42H,9-12,14,16,18H2,1-8H3,(H,40,41)/b20-13+/t22-,23+,28-,30+,35-,36-,37+,38-/m0/s1
InChIKey NEINCGYMLGLOMN-GXZGSLQHSA-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=C7C[C@@H]8C(OC(C=C8C7=CC6C5C4)(C)C)(C)C)C)C)/C
Metabolite of Species Details
Nodulisporiumspecies (NCBI:txid1897413) See: PubMed
ChEBI Ontology
Outgoing Nodulisporic acid D1 (CHEBI:198739) is a naphthofuran (CHEBI:39270)
IUPAC Name
(E)-3-[(2S,3S,6S,8S,10S,11R,14S,25S)-6-hydroxy-2,3,10,22,22,24,24-heptamethyl-7,23-dioxa-30-azaoctacyclo[14.14.0.02,14.03,11.06,10.017,29.019,27.020,25]triaconta-1(16),17(29),18,20,27-pentaen-8-yl]-2-methylprop-2-enoic acid
Manual Xref Database
9928394 ChemSpider
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