| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-12 14:36:06 UTC |
|---|
| Updated at | 2022-09-12 14:36:07 UTC |
|---|
| NP-MRD ID | NP0329826 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | 4a-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carbaldehyde |
|---|
| Description | 4A-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carbaldehyde belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. 4a-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carbaldehyde is found in Campsidium valdivianum. 4A-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carbaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). |
|---|
| Structure | CC1CCC2(O)C1C(OC1OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C1O)OC=C2C=O InChI=1S/C22H34O14/c1-8-2-3-22(31)9(4-23)6-32-19(12(8)22)36-21-18(30)16(28)14(26)11(35-21)7-33-20-17(29)15(27)13(25)10(5-24)34-20/h4,6,8,10-21,24-31H,2-3,5,7H2,1H3 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C22H34O14 |
|---|
| Average Mass | 522.5000 Da |
|---|
| Monoisotopic Mass | 522.19486 Da |
|---|
| IUPAC Name | 4a-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carbaldehyde |
|---|
| Traditional Name | 4a-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carbaldehyde |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CC1CCC2(O)C1C(OC1OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C1O)OC=C2C=O |
|---|
| InChI Identifier | InChI=1S/C22H34O14/c1-8-2-3-22(31)9(4-23)6-32-19(12(8)22)36-21-18(30)16(28)14(26)11(35-21)7-33-20-17(29)15(27)13(25)10(5-24)34-20/h4,6,8,10-21,24-31H,2-3,5,7H2,1H3 |
|---|
| InChI Key | NRFCPFFLSPAANH-UHFFFAOYSA-N |
|---|
| Experimental Spectra |
|---|
|
| Not Available | | Predicted Spectra |
|---|
|
| Not Available | | Chemical Shift Submissions |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Prenol lipids |
|---|
| Sub Class | Terpene glycosides |
|---|
| Direct Parent | Iridoid O-glycosides |
|---|
| Alternative Parents | |
|---|
| Substituents | - Iridoid o-glycoside
- Disaccharide
- Glycosyl compound
- Iridoid-skeleton
- O-glycosyl compound
- Bicyclic monoterpenoid
- Monoterpenoid
- Oxane
- Cyclic alcohol
- Vinylogous ester
- Tertiary alcohol
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Polyol
- Aldehyde
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Primary alcohol
- Aliphatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aliphatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|