EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:50388 - tuberculosinyl diphosphate

ChEBI IDCHEBI:50388
ChEBI Nametuberculosinyl diphosphate
Stars
DefinitionA diterpenyl phosphate that is the O-diphospho derivative of tuberculosinol.
Secondary ChEBI IDCHEBI:63713
Last Modified9 December 2024
SubmitterKristian Axelsen, Marcus Ennis
DownloadsMolfile
FormulaC20H36O7P2
Net Charge0
Average Mass450.449
Monoisotopic Mass450.19363
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)/b15-11+/t16-,18+,20+/m0/s1
InChIKeyBPSHPRCHMGHBGC-AHKHSGQUSA-N
ChEBI Ontology
Outgoing Relation(s)
tuberculosinyl diphosphate (CHEBI:50388) has functional parent tuberculosinol (CHEBI:50387)
tuberculosinyl diphosphate (CHEBI:50388) is a diterpenyl phosphate (CHEBI:36772)
tuberculosinyl diphosphate (CHEBI:50388) is conjugate acid of tuberculosinyl diphosphate(3−) (CHEBI:58822)
Incoming Relation(s)
tuberculosinyl diphosphate(3−) (CHEBI:58822) is conjugate base of tuberculosinyl diphosphate (CHEBI:50388)
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 trihydrogen diphosphate
Synonyms  Source
halima-5(6),13-dien-15-ol diphosphateChEBI
tuberculosinol diphosphateChEBI
5(6),13-halimadiene-15-yl diphosphateChEBI
Citations