Molecule ID: 44224040

IUPAC Name: [(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E,74E,78E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83-henicosamethyltetraoctaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82-henicosaenyl] phosphono hydrogen phosphate

Description: The molecule is a polyprenol diphosphate compound having twenty-one prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.

SMILES: CC(C)=CCC/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/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/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O

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][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][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][P][=Branch1][C][=O][Branch1][C][O][O]

InChI: InChI=1S/C105H172O7P2/c1-85(2)43-23-44-86(3)45-24-46-87(4)47-25-48-88(5)49-26-50-89(6)51-27-52-90(7)53-28-54-91(8)55-29-56-92(9)57-30-58-93(10)59-31-60-94(11)61-32-62-95(12)63-33-64-96(13)65-34-66-97(14)67-35-68-98(15)69-36-70-99(16)71-37-72-100(17)73-38-74-101(18)75-39-76-102(19)77-40-78-103(20)79-41-80-104(21)81-42-82-105(22)83-84-111-114(109,110)112-113(106,107)108/h43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83H,23-42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84H2,1-22H3,(H,109,110)(H2,106,107,108)/b86-45+,87-47+,88-49+,89-51+,90-53+,91-55+,92-57+,93-59+,94-61+,95-63+,96-65+,97-67+,98-69+,99-71+,100-73+,101-75+,102-77+,103-79+,104-81+,105-83+

Molecular Properties:
- Polar Surface Area: 113.0 Ų
- LogP: 36.0