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CHEBI:225399 - Penerpene I

ChEBI IDCHEBI:225399
ChEBI NamePenerpene I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H35NO7
Net Charge0
Average Mass485.577
Monoisotopic Mass485.24135
SMILESCC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@@H](CC(=O)c4ccccc4N)[C@]3(C)C(=O)O)C2=CC1=O
InChIInChI=1S/C27H35NO7/c1-24(2,33)22-20(30)14-17-21(35-22)10-11-25(3)26(4,23(31)32)15(9-12-27(17,25)34)13-19(29)16-7-5-6-8-18(16)28/h5-8,14-15,21-22,33-34H,9-13,28H2,1-4H3,(H,31,32)/t15-,21-,22-,25+,26+,27+/m0/s1
InChIKeyFLJLRZIYKVLJIA-IIIYCTOSSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (31469560)
ChEBI Ontology
Outgoing Relation(s)
Penerpene I (CHEBI:225399) is a oxo steroid (CHEBI:35789)
IUPAC Name 
(3R,4aS,6aR,7S,8S,10aS)-8-[2-(2-aminophenyl)-2-oxoethyl]-10a-hydroxy-3-(2-hydroxypropan-2-yl)-6a,7-dimethyl-2-oxo-4a,5,6,8,9,10-hexahydrobenzo[]chromene-7-carboxylic acid
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81360790ChemSpider