EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:57310 - presqualene diphosphate(3−)

ChEBI IDCHEBI:57310
ChEBI Namepresqualene diphosphate(3−)
Stars
ASCII Namepresqualene diphosphate(3-)
DefinitionA triply-charged organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of presqualene diphosphate.
Last Modified10 March 2014
DownloadsMolfile
FormulaC30H49O7P2
Net Charge-3
Average Mass583.663
Monoisotopic Mass583.29700
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/[C@H]1[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@]1(C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/p-3/b25-17+,26-19+,27-21+/t28-,29-,30-/m0/s1
InChIKeyATZKAUGGNMSCCY-VYCBRMPGSA-K
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
presqualene diphosphate(3−) (CHEBI:57310) has role human metabolite (CHEBI:77746)
presqualene diphosphate(3−) (CHEBI:57310) is a organophosphate oxoanion (CHEBI:58945)
presqualene diphosphate(3−) (CHEBI:57310) is conjugate base of presqualene diphosphate (CHEBI:15442)
Incoming Relation(s)
presqualene diphosphate (CHEBI:15442) is conjugate acid of presqualene diphosphate(3−) (CHEBI:57310)
IUPAC Name 
{(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3-[(2E,6E)-2,6,10-trimethylundeca-1,5,9-trien-1-yl]cyclopropan-1-yl}methyl diphosphate
UniProt Name  Source
presqualene diphosphateUniProt