Ketcher 01311815142D 1   1.00000     0.00000     0

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  1 23  1  0     0  0
M  END
> <ID>
CHEBI:80658

> <NAME>
5,6-epoxyretinoic acid

> <DEFINITION>
A retinoid obtained by epoxidation across the 5,6-double bond of retinoic acid.

> <STAR>
3

> <SYNONYM>
all-trans-5,6-Epoxy-5,6-dihydroretinoic acid

> <IUPAC_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoic acid

> <FORMULA>
C20H28O3

> <MASS>
316.435

> <MONOISOTOPIC_MASS>
316.20384

> <CHARGE>
0

> <SMILES>
C12(C(CCCC1(C)O2)(C)C)/C=C/C(=C/C=C/C(=C/C(O)=O)/C)/C

> <INCHI>
InChI=1S/C20H28O3/c1-15(8-6-9-16(2)14-17(21)22)10-13-20-18(3,4)11-7-12-19(20,5)23-20/h6,8-10,13-14H,7,11-12H2,1-5H3,(H,21,22)/b9-6+,13-10+,15-8+,16-14+

> <INCHIKEY>
KEEHJLBAOLGBJZ-WEDZBJJJSA-N

> <CAS_REGISTRY_NUMBER>
13100-69-1

> <REAXYS_REGISTRY_NUMBER>
1391567

> <CHEMIDPLUS>
13100-69-1

> <KEGG_COMPOUND_ACCESSION>
C16680

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPR01090055

> <PUBMED_CITATION>
12703967; 15606149; 1859380; 275830; 4091803; 551250; 6256061; 6358966; 6942675; 7056740; 7082654; 7378063; 7388798; 7431123

$$$$