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CHEBI:58822 - tuberculosinyl diphosphate(3−)

ChEBI IDCHEBI:58822
ChEBI Nametuberculosinyl diphosphate(3−)
Stars
ASCII Nametuberculosinyl diphosphate(3-)
DefinitionA organophosphate oxoanion arising from deprotonation of the three diphosphate OH groups of tuberculosinyl diphosphate.
Last Modified15 July 2015
DownloadsMolfile
FormulaC20H33O7P2
Net Charge-3
Average Mass447.425
Monoisotopic Mass447.17180
SMILES[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-]
InChIInChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t16-,18+,20+/m0/s1
InChIKeyBPSHPRCHMGHBGC-AHKHSGQUSA-K
ChEBI Ontology
Outgoing Relation(s)
tuberculosinyl diphosphate(3−) (CHEBI:58822) is a organophosphate oxoanion (CHEBI:58945)
tuberculosinyl diphosphate(3−) (CHEBI:58822) is conjugate base of tuberculosinyl diphosphate (CHEBI:50388)
Incoming Relation(s)
tuberculosinyl diphosphate (CHEBI:50388) is conjugate acid of tuberculosinyl diphosphate(3−) (CHEBI:58822)
IUPAC Name 
(2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl diphosphate
Synonym  Source
{[(2E)-5-[(1R,2S,8aR)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl phosphonato]oxy}phosphonateChEBI
UniProt Name  Source
tuberculosinyl diphosphateUniProt