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demethylgadusol

PropertiesImage
MNX_IDMNXM164730 Image of MNXM164730
referencechebi:228249
formulaC7H9O6
global charge-1
mol weight189.143
InChIKeyLPGZCSYNTZEOIL-NKWVEPMBSA-M
InChIInChI=1S/C7H10O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h6,8,10-13H,1-2H2/p-1/t6-,7+/m0/s1
SMILESO=C1C[C@@](O)(CO)[C@@H](O)C([O-])=C1O
MNX internals
InChI (mnx)InChI=1/C7H10O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h6,8,10-13H,1-2H2/t6-,7+/m0/s1 Image of MNXM164730
SMILES (mnx)[CH2:1]1[C:3](=[O:9])[C:4]([OH:10])=[C:5]([OH:11])[C@H:6]([OH:12])[C@@:7]1([CH2:2][OH:8])[OH:13]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:228249
chebi:228249
LPGZCSYNTZEOIL-NKWVEPMBSA-M 		demethylgadusol
demethylgadusol(1-)

seed.compound:cpd32030
seedM:cpd32030
LPGZCSYNTZEOIL-NKWVEPMBSA-M 		1,4,5-trihydroxy-5-hydroxymethyl-cyclohex-1-en-3-one
desmethyl gadusol

kegg.compound:C22843
keggC:C22843
LPGZCSYNTZEOIL-NKWVEPMBSA-N 		Demethylgadusol
(4R,5R)-2,3,4,5-Tetrahydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one

metacyc.compound:CPD-18785
metacycM:CPD-18785
LPGZCSYNTZEOIL-NKWVEPMBSA-N 		desmethyl gadusol
(4R,5R)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one

keggC:M_C22843
seedM:M_cpd32030 		secondary/obsolete/fantasy identifier