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Cascarillin

Properties

Image

Occurences in reactions

MNX_ID

MNXM45753

	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

formula

C₂₂H₃₂O₇

charge

mass

408.2148

reference

chebi:3445

InChIKey

ZOWKQQIGQBVKSV-BZLLESMPSA-N

InChI

InChI=1S/C22H32O7/c1-13-17(29-14(2)24)10-20(3)18(5-6-19(26)21(20,4)27)22(13,12-23)9-16(25)15-7-8-28-11-15/h7-8,11-13,16-19,25-27H,5-6,9-10H2,1-4H3/t13-,16-,17-,18+,19-,20-,21+,22-/m1/s1

SMILES

CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H](O)[C@]2(C)O)[C@@](C=O)(C[C@@H](O)c2ccoc2)[C@@H]1C

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
seed.compound:cpd05967 seedM:cpd05967 reactome:R-ALL-3296427 reactomeM:R-ALL-3296427 CHEBI:3445 chebi:3445 kegg.compound:C09071 keggC:C09071	Cascarillin
hmdb:HMDB0036836	Cascarillin 4-Formyl-4-[2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyl-decahydronaphthalen-2-yl acetic acid 4-formyl-4-[2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyl-decahydronaphthalen-2-yl acetate 4-formyl-4-[2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyl-hexahydro-1H-naphthalen-2-yl acetate
hmdb:HMDB36836 keggC:M_C09071 seedM:M_cpd05967	secondary/obsolete/fantasy identifier