Carbaprostacyclin
4728
Reference
Carbaprostacyclin Structure
Systematic / IUPAC Name: (5E)-5-[(3aS,4R,5R,6aS)-5-Hydroxy-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]hexahydro-2(1H)-pentalenylidene]pentanoic acid
ID: Reference4728
Other Names:
(5E)-6α-Carba-prostaglandin I2 ;
6α-Carba-PGI2 ;
6,9-Methano-PGI2 ;
6,9-Methanoprostaglandin I2 ;
Carba PGX
; more
Formula: C21H34O4
Class: Endogenous Metabolites
Spectral Data
Carbaprostacyclin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Orbitrap Elite |
| No. of Spectral Trees | 1 |
| No. of Spectra | 2943 |
| Tandem Spectra | MS1, MS2, MS3, MS4, MS5 |
| Ionization Methods | NSI |
| Analyzers | IT; FT |
| Last Modification | 5/4/2016 9:05:22 AM |
Identificators
| InChI | InChI=1S/C21H34O4/c1-2-3-4-8-17(22)10-11-18-19-13-15(7-5-6-9-21(24)25)12-16(19)14-20(18)23/h7,10-11,16-20,22-23H,2-6,8-9,12-14H2,1H3,(H,24,25)/b11-10+,15-7+/t16-,17-,18+,19-,20+/m0/s1 |
| InChI Key | XZFRIPGNUQRGPI-WBQKLGIQSA-N |
| Canonical SMILES | CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O |
| CAS | 69552461 |
| Splash | |
| Other Names |
(5E)-6α-Carba-prostaglandin I2 ; 6α-Carba-PGI2 ; 6,9-Methano-PGI2 ; 6,9-Methanoprostaglandin I2 ; Carba PGX ; Carbacyclin; Carbacycline; Carboprostacyclin; cPGI ; (5E)-5-{(3aS,4R,5R,6aS)-5-Hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene}pentanoic acid ; 9α-Deoxy-9α-methylene-PGI2 ; Pentanoic acid, 5-{(3aS,4R,5R,6aS)-hexahydro-5-hydroxy-4-[(1E,3S)-3-hydroxy-1-octenyl]-2(1H)-pentalenylidene}-, (5E)- |