Molecule ID: 23672150

IUPAC Name: sodium;[(Z,1R)-1-carboxytricos-16-en-2-ynyl] sulfate

Description: The molecule is an organic sodium salt which is the monosodium salt of callysponginol sulfonic acid A. It is isolated from the marine sponge Callyspongia truncata as a membrane type 1 matrix metalloproteinase (MT1-MMP) inhibitor. It has a role as a metabolite and a matrix metalloproteinase inhibitor. It contains a callysponginol sulfate A(1-).

SMILES: CCCCCC/C=C\CCCCCCCCCCCCC#C[C@@H](OS(=O)(=O)O)C(=O)[O-].[Na+]

SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][#C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=Branch1][C][=O][O-1].[Na+1]

InChI: InChI=1S/C24H42O6S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24(25)26)30-31(27,28)29;/h7-8,23H,2-6,9-20H2,1H3,(H,25,26)(H,27,28,29);/q;+1/p-1/b8-7-;/t23-;/m1./s1

Molecular Properties:
- Polar Surface Area: 112.0 Ų
- LogP: nan