Molecule ID: 134814703

IUPAC Name: (Z)-[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-[(5S)-5-(hydroxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]methanolate

Description: The molecule is an organic anion resulting from the deprotonation of the enol moiety of equisetin. Major species at pH 7.3. It has a role as a quorum sensing inhibitor. It is a conjugate base of an equisetin.

SMILES: C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)/C([O-])=C1\C(=O)[C@H](CO)N(C)C1=O

SELFIES: [C][/C][=C][/C@@H1][C][=C][C@@H1][C][C@H1][Branch1][C][C][C][C][C@H1][Ring1][#Branch1][C@][Ring1][O][Branch1][C][C][/C][Branch1][C][O-1][=C][\C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][Branch1][C][C][C][Ring1][=Branch2][=O]

InChI: InChI=1S/C22H31NO4/c1-5-6-15-9-8-14-11-13(2)7-10-16(14)22(15,3)20(26)18-19(25)17(12-24)23(4)21(18)27/h5-6,8-9,13-17,24,26H,7,10-12H2,1-4H3/p-1/b6-5+,20-18-/t13-,14-,15-,16-,17+,22-/m1/s1

Molecular Properties:
- Polar Surface Area: 80.7 Ų
- LogP: 4.8