Record Information |
---|
Version | 1.0 |
---|
Created at | 2024-05-04 04:48:51 UTC |
---|
Updated at | 2024-05-06 00:11:00 UTC |
---|
NP-MRD ID | NP0333058 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Stachyuranin D |
---|
Description | Not Available |
---|
Structure | O[C@H]1[C@@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]2[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(OC3=C(C=C(O)C(O)=C3O)C(O)=O)C=C2C(=O)OC[C@H]1O InChI=1S/C41H28O27/c42-10-1-6-15(25(50)21(10)46)16-8(4-14(24(49)27(16)52)65-33-9(37(58)59)3-12(44)23(48)32(33)57)38(60)64-5-13(45)34(66-39(6)61)36-35-30(55)20-19(41(63)67-35)18(28(53)31(56)29(20)54)17-7(40(62)68-36)2-11(43)22(47)26(17)51/h1-4,13,30,34-36,42-57H,5H2,(H,58,59)/t13-,30-,34-,35+,36+/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C41H28O27 |
---|
Average Mass | 952.6480 Da |
---|
Monoisotopic Mass | 952.08180 Da |
---|
IUPAC Name | 2-{[(11R,12R)-12-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6(11),7,9-hexaen-14-yl]-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy}-3,4,5-trihydroxybenzoic acid |
---|
Traditional Name | 2-{[(11R,12R)-12-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6(11),7,9-hexaen-14-yl]-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy}-3,4,5-trihydroxybenzoic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | O[C@H]1[C@@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]2[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(OC3=C(C=C(O)C(O)=C3O)C(O)=O)C=C2C(=O)OC[C@H]1O |
---|
InChI Identifier | InChI=1S/C41H28O27/c42-10-1-6-15(25(50)21(10)46)16-8(4-14(24(49)27(16)52)65-33-9(37(58)59)3-12(44)23(48)32(33)57)38(60)64-5-13(45)34(66-39(6)61)36-35-30(55)20-19(41(63)67-35)18(28(53)31(56)29(20)54)17-7(40(62)68-36)2-11(43)22(47)26(17)51/h1-4,13,30,34-36,42-57H,5H2,(H,58,59)/t13-,30-,34-,35+,36+/m1/s1 |
---|
InChI Key | VKWBHSYJYZGTJU-UFWKPBJWSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
ROESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | benjamin.metoyer@gmail.com | Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France | Benjamin Métoyer | 2024-05-04 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental) | benjamin.metoyer@gmail.com | Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France | Benjamin Métoyer | 2024-05-04 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | benjamin.metoyer@gmail.com | Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France | Benjamin Métoyer | 2024-05-04 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | benjamin.metoyer@gmail.com | Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France | Benjamin Métoyer | 2024-05-04 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | benjamin.metoyer@gmail.com | Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France | Benjamin Métoyer | 2024-05-04 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | benjamin.metoyer@gmail.com | Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France | Benjamin Métoyer | 2024-05-04 | View Spectrum |
| Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 1H NMR Spectrum (1D, 600.27, CD3OD, simulated) | benjamin.metoyer@gmail.com | Institut des sciences de la vigne et du vin | Métoyer | 2024-05-04 | View Spectrum |
| Species |
---|
Species of Origin | Species Name | Source | Reference |
---|
sativa | | |
|
---|
Chemical Taxonomy |
---|
Classification | Not classified |
---|
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 | |
---|