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

Details

Stereochemistry ACHIRAL
Molecular Formula C36H44O12
Molecular Weight 668.7274
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of FILIXIC ACID BBB

SMILES

CCCC(=O)C1=C(O)C(CC2=C(O)C(C)(C)C(O)=C(C(=O)CCC)C2=O)=C(O)C(CC3=C(O)C(C)(C)C(O)=C(C(=O)CCC)C3=O)=C1O

InChI

InChIKey=CBJLTLWLKQTVHD-UHFFFAOYSA-N
InChI=1S/C36H44O12/c1-8-11-20(37)23-27(41)16(14-18-29(43)24(21(38)12-9-2)33(47)35(4,5)31(18)45)26(40)17(28(23)42)15-19-30(44)25(22(39)13-10-3)34(48)36(6,7)32(19)46/h40-42,45-48H,8-15H2,1-7H3

HIDE SMILES / InChI

Molecular Formula C36H44O12
Molecular Weight 668.7274
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Record UNII
3OQ8CMM2OZ
Record Status Validated (UNII)
Record Version