Molecule ID: 46878589

IUPAC Name: [(2E,6E,10E,14E,18E,22E,26E,30S,34E)-6,10,14,18,22,26,30,34-octamethyl-36-(3-methyl-1,4-dioxonaphthalen-2-yl)hexatriaconta-2,6,10,14,18,22,26,34-octaen-2-yl] sulfate

Description: The molecule is anionic form of a sulfated menaquinone-type compound arising from deprotonation of the sulfate OH; a metabolite from Mycobacterium tuberculosis lipid extracts.

SMILES: CC1=C(C/C=C(\C)CCC[C@H](C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)OS(=O)(=O)[O-])C(=O)c2ccccc2C1=O

SELFIES: [C][C][=C][Branch2][=Branch1][Branch2][C][/C][=C][Branch1][C][\C][C][C][C][C@H1][Branch1][C][C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Branch1][N][=O]

InChI: InChI=1S/C55H80O6S/c1-41(23-14-24-43(3)27-16-28-45(5)31-18-32-47(7)35-20-36-49(9)61-62(58,59)60)21-13-22-42(2)25-15-26-44(4)29-17-30-46(6)33-19-34-48(8)39-40-51-50(10)54(56)52-37-11-12-38-53(52)55(51)57/h11-12,21,24-25,28-29,32,36-39,46H,13-20,22-23,26-27,30-31,33-35,40H2,1-10H3,(H,58,59,60)/p-1/b41-21+,42-25+,43-24+,44-29+,45-28+,47-32+,48-39+,49-36+/t46-/m1/s1

Molecular Properties:
- Polar Surface Area: 109.0 Ų
- LogP: 17.3