CHEBI:215814 - Palustrisoic acid D

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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 Palustrisoic acid D
ChEBI ID CHEBI:215814
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C37H58O8
Net Charge 0
Average Mass 630.863
Monoisotopic Mass 630.41317
InChI InChI=1S/C37H58O8/c1-22(23(2)32(42)43)9-10-24(21-38)25-13-17-37(8)27-11-12-28-33(3,4)29(45-31(41)20-34(5,44)19-30(39)40)15-16-35(28,6)26(27)14-18-36(25,37)7/h23-25,28-29,38,44H,1,9-21H2,2-8H3,(H,39,40)(H,42,43)/t23-,24-,25+,28-,29-,34-,35+,36+,37-/m0/s1
InChIKey WOAOVYIRRFOGFW-DIBUQIFNSA-N
SMILES O=C(O)[C@H](C(=C)CC[C@H]([C@@H]1[C@@]2([C@@](C3=C([C@@]4([C@H](C([C@@H](OC(=O)C[C@@](O)(CC(=O)O)C)CC4)(C)C)CC3)C)CC2)(C)CC1)C)CO)C
Metabolite of Species Details
Fomitopsis palustris (NCBI:txid2870670) See: PubMed
ChEBI Ontology
Outgoing Palustrisoic acid D (CHEBI:215814) is a triterpenoid (CHEBI:36615)
IUPAC Name
(2S,6R)-6-[(3S,5R,10S,13R,14R,17R)-3-[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-7-hydroxy-2-methyl-3-methylideneheptanoic acid
Manual Xref Database
78442198 ChemSpider
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