Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 10:38:55 UTC |
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Updated at | 2022-09-07 10:38:55 UTC |
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NP-MRD ID | NP0248394 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [27-(6-{6-[6-(1,2-dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxysulfonic acid |
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Description | {[27-(6-{6-[6-(1,2-Dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxy}sulfonic acid belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. [27-(6-{6-[6-(1,2-dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxysulfonic acid is found in Amphidinium carterae. {[27-(6-{6-[6-(1,2-Dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxy}sulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(CCC(O)CCCC(O)CCCCCOS(O)(=O)=O)C(O)C(O)CC(C)C(O)C(O)CC(O)CCC(C)=CC(O)C(O)C1OC(CC(O)C1O)C(O)CCC(=C)C(O)C(O)C1CC(O)C(O)C(O1)C(O)C(O)C=CCCC=CC=CC=CCCC=C InChI=1S/C63H110O24S/c1-6-7-8-9-10-11-12-13-14-15-16-19-25-46(68)57(77)62-60(80)51(73)37-53(87-62)61(81)56(76)40(4)28-31-45(67)52-36-50(72)59(79)63(86-52)58(78)47(69)33-38(2)26-29-44(66)35-49(71)55(75)41(5)34-48(70)54(74)39(3)27-30-43(65)24-21-23-42(64)22-18-17-20-32-85-88(82,83)84/h6,9-14,19,25,33,39,41-81H,1,4,7-8,15-18,20-24,26-32,34-37H2,2-3,5H3,(H,82,83,84) |
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Synonyms | Value | Source |
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{[27-(6-{6-[6-(1,2-dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxy}sulfonate | Generator | {[27-(6-{6-[6-(1,2-dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxy}sulphonate | Generator | {[27-(6-{6-[6-(1,2-dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxy}sulphonic acid | Generator |
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Chemical Formula | C63H110O24S |
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Average Mass | 1283.6100 Da |
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Monoisotopic Mass | 1282.71078 Da |
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IUPAC Name | {[27-(6-{6-[6-(1,2-dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxy}sulfonic acid |
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Traditional Name | [27-(6-{6-[6-(1,2-dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxysulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(CCC(O)CCCC(O)CCCCCOS(O)(=O)=O)C(O)C(O)CC(C)C(O)C(O)CC(O)CCC(C)=CC(O)C(O)C1OC(CC(O)C1O)C(O)CCC(=C)C(O)C(O)C1CC(O)C(O)C(O1)C(O)C(O)C=CCCC=CC=CC=CCCC=C |
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InChI Identifier | InChI=1S/C63H110O24S/c1-6-7-8-9-10-11-12-13-14-15-16-19-25-46(68)57(77)62-60(80)51(73)37-53(87-62)61(81)56(76)40(4)28-31-45(67)52-36-50(72)59(79)63(86-52)58(78)47(69)33-38(2)26-29-44(66)35-49(71)55(75)41(5)34-48(70)54(74)39(3)27-30-43(65)24-21-23-42(64)22-18-17-20-32-85-88(82,83)84/h6,9-14,19,25,33,39,41-81H,1,4,7-8,15-18,20-24,26-32,34-37H2,2-3,5H3,(H,82,83,84) |
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InChI Key | GQLZYGCVFCJSMZ-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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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 c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. |
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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 | C-glycosyl compounds |
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Alternative Parents | |
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Substituents | - C-glycosyl compound
- Oxane
- Sulfuric acid monoester
- Sulfuric acid ester
- Alkyl sulfate
- Sulfate-ester
- Organic sulfuric acid or derivatives
- Secondary alcohol
- Polyol
- Oxacycle
- Ether
- Dialkyl ether
- Organoheterocyclic compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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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