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CHEBI:169296 - 5beta-cholestan-3alpha,4alpha,11beta,12beta,21-pentol-3,21-disulphate

ChEBI IDCHEBI:169296
ChEBI Name5beta-cholestan-3alpha,4alpha,11beta,12beta,21-pentol-3,21-disulphate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H48O11S2
Net Charge0
Average Mass612.804
Monoisotopic Mass612.26380
SMILES[H][C@]12CCC3C4CC[C@]([H])([C@@H](CCCC(C)C)COS(=O)(=O)O)[C@@]4(C)[C@H](O)[C@H](O)[C@]3([H])[C@@]1(C)CC[C@@H](OS(=O)(=O)O)[C@H]2O
InChIInChI=1S/C27H48O11S2/c1-15(2)6-5-7-16(14-37-39(31,32)33)18-10-11-19-17-8-9-20-23(28)21(38-40(34,35)36)12-13-26(20,3)22(17)24(29)25(30)27(18,19)4/h15-25,28-30H,5-14H2,1-4H3,(H,31,32,33)(H,34,35,36)/t16-,17?,18+,19?,20+,21+,22+,23-,24+,25+,26-,27+/m0/s1
InChIKeyKLTBPPZMCKDFRK-KZIJYIICSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
5beta-cholestan-3alpha,4alpha,11beta,12beta,21-pentol-3,21-disulphate (CHEBI:169296) is a bile acid (CHEBI:3098)
IUPAC Name 
[(2R)-6-methyl-2-[(3R,4S,5S,9S,10S,11R,12S,13S,17R)-4,11,12-trihydroxy-10,13-dimethyl-3-sulooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulate
Manual XrefsDatabases
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