Record Information |
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Version | 1.0 |
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Created at | 2022-04-29 01:39:05 UTC |
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Updated at | 2022-04-29 01:39:05 UTC |
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NP-MRD ID | NP0080645 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Hemoiedemoside B |
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Description | [(3R,4R,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(1S,2S,5S,6S,9S,13S,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-4,8-dioxo-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icos-11-en-16-yl]oxy}oxan-3-yl]oxidanesulfonic acid belongs to the class of organic compounds known as oligosaccharide sulfates. These are carbohydrates containing between 3 and 9 sugar units, one of which bear one or more sulfate groups. Hemoiedemoside B is found in Hemoiedema spectabilis. Based on a literature review very few articles have been published on [(3R,4R,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(1S,2S,5S,6S,9S,13S,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-4,8-dioxo-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icos-11-en-16-yl]oxy}oxan-3-yl]oxidanesulfonic acid. |
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Structure | CO[C@H]1[C@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O[C@H]2[C@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](CO[C@H]4O[C@H]4CC[C@@]5(C)[C@@H](CC[C@@H]6C5=CC[C@]57[C@H](C(=O)C[C@@]65C)[C@](C)(CCCC(C)=C)OC7=O)C4(C)C)OS(O)(=O)=O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O InChI=1S/C54H84O31S3/c1-23(2)11-10-16-53(8)44-27(55)19-52(7)26-12-13-31-50(4,5)32(15-17-51(31,6)25(26)14-18-54(44,52)49(63)84-53)80-48-43(35(58)30(20-74-48)85-88(70,71)72)83-45-37(60)36(59)40(24(3)77-45)81-47-39(62)42(34(57)29(79-47)22-76-87(67,68)69)82-46-38(61)41(73-9)33(56)28(78-46)21-75-86(64,65)66/h14,24,26,28-48,56-62H,1,10-13,15-22H2,2-9H3,(H,64,65,66)(H,67,68,69)(H,70,71,72)/t24-,26-,28-,29-,30-,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,46+,47+,48+,51-,52+,53+,54-/m1/s1 |
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Synonyms | Value | Source |
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[(3R,4R,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(1S,2S,5S,6S,9S,13S,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-4,8-dioxo-7-oxapentacyclo[10.8.0.0,.0,.0,]icos-11-en-16-yl]oxy}oxan-3-yl]oxidanesulfonate | Generator | [(3R,4R,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-[(sulphooxy)methyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulphooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(1S,2S,5S,6S,9S,13S,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-4,8-dioxo-7-oxapentacyclo[10.8.0.0,.0,.0,]icos-11-en-16-yl]oxy}oxan-3-yl]oxidanesulphonate | Generator | [(3R,4R,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-[(sulphooxy)methyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulphooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(1S,2S,5S,6S,9S,13S,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-4,8-dioxo-7-oxapentacyclo[10.8.0.0,.0,.0,]icos-11-en-16-yl]oxy}oxan-3-yl]oxidanesulphonic acid | Generator |
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Chemical Formula | C54H84O31S3 |
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Average Mass | 1325.4200 Da |
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Monoisotopic Mass | 1324.41587 Da |
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IUPAC Name | [(3R,4R,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(1S,2S,5S,6S,9S,13S,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-4,8-dioxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}oxan-3-yl]oxidanesulfonic acid |
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Traditional Name | [(3R,4R,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(1S,2S,5S,6S,9S,13S,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-4,8-dioxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}oxan-3-yl]oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | CO[C@H]1[C@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O[C@H]2[C@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](CO[C@H]4O[C@H]4CC[C@@]5(C)[C@@H](CC[C@@H]6C5=CC[C@]57[C@H](C(=O)C[C@@]65C)[C@](C)(CCCC(C)=C)OC7=O)C4(C)C)OS(O)(=O)=O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O |
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InChI Identifier | InChI=1S/C54H84O31S3/c1-23(2)11-10-16-53(8)44-27(55)19-52(7)26-12-13-31-50(4,5)32(15-17-51(31,6)25(26)14-18-54(44,52)49(63)84-53)80-48-43(35(58)30(20-74-48)85-88(70,71)72)83-45-37(60)36(59)40(24(3)77-45)81-47-39(62)42(34(57)29(79-47)22-76-87(67,68)69)82-46-38(61)41(73-9)33(56)28(78-46)21-75-86(64,65)66/h14,24,26,28-48,56-62H,1,10-13,15-22H2,2-9H3,(H,64,65,66)(H,67,68,69)(H,70,71,72)/t24-,26-,28-,29-,30-,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,46+,47+,48+,51-,52+,53+,54-/m1/s1 |
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InChI Key | KDIPYEWDEHGPNR-VBINWOBMSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as oligosaccharide sulfates. These are carbohydrates containing between 3 and 9 sugar units, one of which bear one or more sulfate groups. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Oligosaccharide sulfates |
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Alternative Parents | |
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Substituents | - Oligosaccharide sulfate
- Triterpenoid
- Steroidal glycoside
- Oxosteroid
- 16-oxosteroid
- Steroid
- O-glycosyl compound
- Glycosyl compound
- Sulfuric acid ester
- Alkyl sulfate
- Sulfate-ester
- Sulfuric acid monoester
- Oxane
- Gamma butyrolactone
- Tetrahydrofuran
- Organic sulfuric acid or derivatives
- Secondary alcohol
- Lactone
- Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Acetal
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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