Molecule ID: 46224554

IUPAC Name: 3,7,11,15,19,23,27,31-octamethyldotriacontyl [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

Description: The molecule is a fully saturated D-mannose polyisoprenoid phosphoglycolipid (C32 chain-length) obtained from Mycobacterium tuberculosis. It is a glycophospholipid and a mannose phosphate.

SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCOP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O

SELFIES: [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][C][C][C][C][Branch1][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O]

InChI: InChI=1S/C46H93O9P/c1-34(2)17-10-18-35(3)19-11-20-36(4)21-12-22-37(5)23-13-24-38(6)25-14-26-39(7)27-15-28-40(8)29-16-30-41(9)31-32-53-56(51,52)55-46-45(50)44(49)43(48)42(33-47)54-46/h34-50H,10-33H2,1-9H3,(H,51,52)/t35?,36?,37?,38?,39?,40?,41?,42-,43-,44+,45+,46+/m1/s1

Molecular Properties:
- Polar Surface Area: 146.0 Ų
- LogP: 15.5