CHEBI:199324 - 3beta-p-hydroxybenzoyldehydrotumulosic acid

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 3beta-p-hydroxybenzoyldehydrotumulosic acid
ChEBI ID CHEBI:199324
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C38H52O6
Net Charge 0
Average Mass 604.828
Monoisotopic Mass 604.37639
InChI InChI=1S/C38H52O6/c1-22(2)23(3)9-14-26(33(41)42)32-29(40)21-38(8)28-15-16-30-35(4,5)31(44-34(43)24-10-12-25(39)13-11-24)18-19-36(30,6)27(28)17-20-37(32,38)7/h10-13,15,17,22,26,29-32,39-40H,3,9,14,16,18-21H2,1-2,4-8H3,(H,41,42)/t26-,29-,30+,31+,32+,36-,37-,38+/m1/s1
InChIKey BMRXKURCHPMXTP-SGLUJWHRSA-N
SMILES O=C(O[C@@H]1C([C@H]2[C@](C=3C([C@]4([C@]([C@@H]([C@H](C(=O)O)CCC(=C)C(C)C)[C@@H](C4)O)(C)CC3)C)=CC2)(C)CC1)(C)C)C5=CC=C(O)C=C5
Metabolite of Species Details
Wolfiporia cocos (NCBI:txid81056) See: DOI
ChEBI Ontology
Outgoing 3beta-p-hydroxybenzoyldehydrotumulosic acid (CHEBI:199324) is a triterpenoid (CHEBI:36615)
IUPAC Name
(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-16-hydroxy-3-(4-hydroxybenzoyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
Manual Xref Database
78436488 ChemSpider
View more database links