U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C14H14O4
Molecular Weight 246.2586
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of MARMESIN

SMILES

CC(C)(O)[C@@H]1CC2=CC3=C(OC(=O)C=C3)C=C2O1

InChI

InChIKey=FWYSBEAFFPBAQU-LBPRGKRZSA-N
InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m0/s1

HIDE SMILES / InChI

Molecular Formula C14H14O4
Molecular Weight 246.2586
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
H5D33D6K5D
Record Status Validated (UNII)
Record Version