Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 13:02:12 UTC
Update Date2022-08-31 06:48:12 UTC
Metabolite IDMMDBc0022993
Metabolite Identification
Common NamePyrrospirone I
DescriptionPyrrospirone I belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group. Based on a literature review very few articles have been published on Pyrrospirone I.
Structure
SynonymsNot Available
Molecular FormulaC32H39NO4
Average Mass501.667
Monoisotopic Mass501.28790874
IUPAC Name(1S,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-21,23-dihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.2^{16,19}.1^{1,21}.0^{4,25}.0^{7,26}.0^{8,13}]nonacosa-2,5,16,18,22,28-hexaen-24-one
Traditional Name(1S,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-21,23-dihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.2^{16,19}.1^{1,21}.0^{4,25}.0^{7,26}.0^{8,13}]nonacosa-2,5,16,18,22,28-hexaen-24-one
CAS Registry NumberNot Available
SMILES
[H][C@]12OC3=CC=C(C[C@@]4(O)C[C@]5(C=C[C@@]6(C)C=C(C)[C@]([H])([C@@]1([H])[C@@]6([H])C5=O)[C@]1(C)C[C@]([H])(C)C[C@]([H])(C)[C@@]21[H])C(O)=N4)C=C3
InChI Identifier
InChI=1S/C32H39NO4/c1-17-12-18(2)24-26-22-23(30(24,5)13-17)19(3)14-29(4)10-11-31(27(34)25(22)29)16-32(36,33-28(31)35)15-20-6-8-21(37-26)9-7-20/h6-11,14,17-18,22-26,36H,12-13,15-16H2,1-5H3,(H,33,35)/t17-,18+,22+,23-,24+,25+,26+,29+,30+,31+,32-/m1/s1
InChI KeySELHCSAKGVTRBZ-ZOUKQTFFSA-N