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CHEBI:169363 - Norselic acid B

ChEBI IDCHEBI:169363
ChEBI NameNorselic acid B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H44O4
Net Charge0
Average Mass456.667
Monoisotopic Mass456.32396
SMILES[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CC[C@](O)(CC)C(=C)C)[C@@]4(C(=O)O)CC[C@]3([H])[C@@]1(C)C=CC(=O)C2
InChIInChI=1S/C29H44O4/c1-6-28(33,18(2)3)15-11-19(4)23-9-10-25-22-8-7-20-17-21(30)12-14-27(20,5)24(22)13-16-29(23,25)26(31)32/h12,14,19-20,22-25,33H,2,6-11,13,15-17H2,1,3-5H3,(H,31,32)/t19-,20+,22-,23-,24+,25+,27+,28-,29+/m1/s1
InChIKeyKTOLWQCZNYCQTO-SHAFGOBASA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Norselic acid B (CHEBI:169363) has parent hydride stigmastane (CHEBI:26773)
Norselic acid B (CHEBI:169363) is a steroid (CHEBI:35341)
IUPAC Name 
(5S,8R,9S,10R,13S,14S,17R)-17-[(2R,5R)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-10-methyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carboxylic acid
Manual XrefsDatabases
LMST01040191LIPID MAPS
25052643ChemSpider