Molecule ID: 135398571

IUPAC Name: (2S)-2-[[(4S)-4-[[(4S)-4-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]-4-carboxylatobutanoyl]amino]-4-carboxylatobutanoyl]amino]pentanedioate

Description: The molecule is tetracarboxylate anion of tetrahydropteroyltri-L-glutamic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a tetrahydropteroyltri-L-glutamic acid.

SMILES: N=c1nc([O-])c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(=O)[O-])C(=O)O)C(=O)O)C(=O)O)cc1)N2

SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][C@H1][Branch2][=Branch1][Ring1][C][N][C][=C][C][=C][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][#Branch1][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch2][Ring1][#Branch1][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring2][Ring2][N][Ring2][Ring2][=N]

InChI: InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/p-4/t15-,16-,17-,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 351.0 Ų
- LogP: 0.4