Molecule ID: 135398573

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

Description: The molecule is a peptide anion arising from deprotonation of all four carboxy groups of 5-methyltetrahydropteroyltri-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 5-methyltetrahydropteroyltri-L-glutamic acid.

SMILES: CN1c2c([O-])nc(=N)[nH]c2NC[C@@H]1CNc1ccc(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

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

InChI: InChI=1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19,32H,6-13H2,1H3,(H,34,41)(H,35,40)(H,36,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,33,37,38,45)/p-4/t16-,17-,18-,19-/m0/s1

Molecular Properties:
- Polar Surface Area: 343.0 Ų
- LogP: 0.6