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CHEBI:144405 - Contignasterol

ChEBI IDCHEBI:144405
ChEBI NameContignasterol
Stars
Submittermwilliams
DownloadsMolfile
FormulaC29H48O7
Net Charge0
Average Mass508.696
Monoisotopic Mass508.34000
SMILESCC(C)[C@H]1CC(O)O[C@@H]([C@H](C)[C@H]2CC(=O)[C@@H]3[C@@H]4[C@@H](O)[C@H](O)[C@H]5[C@@H](O)[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C1
InChIInChI=1S/C29H48O7/c1-13(2)15-10-20(36-21(32)11-15)14(3)17-12-19(31)23-22-16(6-8-29(17,23)5)28(4)9-7-18(30)25(33)24(28)27(35)26(22)34/h13-18,20-27,30,32-35H,6-12H2,1-5H3/t14-,15-,16+,17-,18-,20-,21?,22-,23-,24-,25+,26-,27-,28-,29-/m1/s1
InChIKeyIRHVLQMEQPABHG-KDUBVXLCSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) liver (BTO:0000759) MetaboLights (MTBLS586) Strain: BALB/c [EFO:0000602]
Roles Classification
Chemical Roles:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Contignasterol (CHEBI:144405) is a α-amino acid (CHEBI:33704)
IUPAC Name 
(3R,4R,5R,6R,7R,8R,9S,10R,13R,14R,17R)-3,4,6,7-tetrahydroxy-17-[(1S)-1-[(2R,4R)-6-hydroxy-4-propan-2-yloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
Manual XrefsDatabases
C19902KEGG COMPOUND