CHEBI:213602 - Cryptoporic acid P

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 Cryptoporic acid P
ChEBI ID CHEBI:213602
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000004097885
Download Molfile XML SDF
Formula C24H36O9
Net Charge 0
Average Mass 468.543
Monoisotopic Mass 468.23593
InChI InChI=1S/C24H36O9/c1-14-7-8-18-23(3,13-33-15(2)25)9-6-10-24(18,4)17(14)12-32-20(21(28)29)16(11-19(26)27)22(30)31-5/h16-18,20H,1,6-13H2,2-5H3,(H,26,27)(H,28,29)/t16-,17+,18+,20-,23+,24-/m1/s1
InChIKey PJALVTFZLKENDR-HJESDRQUSA-N
SMILES O=C(OC)[C@@H]([C@@H](OC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(COC(=O)C)C)C)C(=O)O)CC(=O)O
Metabolite of Species Details
Fomitella (NCBI:txid227964) See: PubMed
ChEBI Ontology
Outgoing Cryptoporic acid P (CHEBI:213602) has functional parent tetracarboxylic acid (CHEBI:35742)
Cryptoporic acid P (CHEBI:213602) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(2R,3R)-2-[[(1S,4aR,5R,8aS)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxycarbonylpentanedioic acid
Manual Xref Database
78437492 ChemSpider
View more database links