Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 13:01:58 UTC
Update Date2022-08-31 06:48:07 UTC
Metabolite IDMMDBc0022988
Metabolite Identification
Common NamePyrrospirone C
Description(1R,3R,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-3,23-dihydroxy-21-methoxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.2¹⁶,¹⁹.1¹,²¹.0⁴,²⁵.0⁷,²⁶.0⁸,¹³]nonacosa-5,16,18,22,28-pentaen-24-one belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Based on a literature review very few articles have been published on (1R,3R,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-3,23-dihydroxy-21-methoxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.2¹⁶,¹⁹.1¹,²¹.0⁴,²⁵.0⁷,²⁶.0⁸,¹³]nonacosa-5,16,18,22,28-pentaen-24-one.
Structure
SynonymsNot Available
Molecular FormulaC33H43NO5
Average Mass533.709
Monoisotopic Mass533.314123489
IUPAC Name(1R,3R,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-3,23-dihydroxy-21-methoxy-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-5,16,18,22,28-pentaen-24-one
Traditional Name(1R,3R,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-3,23-dihydroxy-21-methoxy-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-5,16,18,22,28-pentaen-24-one
CAS Registry NumberNot Available
SMILES
[H][C@]12OC3=CC=C(C[C@]4(C[C@]5(C[C@@]([H])(O)[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)OC)C=C3
InChI Identifier
InChI=1S/C33H43NO5/c1-17-11-18(2)25-27-23-24(31(25,5)12-17)19(3)13-30(4)22(35)15-32(28(36)26(23)30)16-33(38-6,34-29(32)37)14-20-7-9-21(39-27)10-8-20/h7-10,13,17-18,22-27,35H,11-12,14-16H2,1-6H3,(H,34,37)/t17-,18+,22-,23+,24-,25+,26+,27+,30-,31+,32+,33-/m1/s1
InChI KeyZQWRYWUCSVPDSS-IDGOBNRISA-N