Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:26:32 UTC |
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Update Date | 2022-03-07 02:56:46 UTC |
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HMDB ID | HMDB0040848 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] |
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Description | (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] has been detected, but not quantified in, fruits. This could make (S)-nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(e)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside]. |
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Structure | COC1=CC(\C=C\C(=O)OC2C(C)OC(OCC3OC(OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)=CC=C1O InChI=1S/C49H74O21/c1-10-49(8,20-12-15-24(4)14-11-13-23(2)3)70-48-44(69-47-41(60)38(57)43(27(7)65-47)68-46-39(58)35(54)33(52)25(5)63-46)36(55)34(53)31(66-48)22-62-45-40(59)37(56)42(26(6)64-45)67-32(51)19-17-28-16-18-29(50)30(21-28)61-9/h10,13,15-19,21,25-27,31,33-48,50,52-60H,1,11-12,14,20,22H2,2-9H3/b19-17+,24-15+ |
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Synonyms | Value | Source |
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6-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-{[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-2-yl]methoxy}-4,5-dihydroxy-2-methyloxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid | HMDB |
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Chemical Formula | C49H74O21 |
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Average Molecular Weight | 999.0993 |
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Monoisotopic Molecular Weight | 998.47225943 |
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IUPAC Name | 6-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-{[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-2-yl]methoxy}-4,5-dihydroxy-2-methyloxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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Traditional Name | 6-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-{[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-2-yl]methoxy}-4,5-dihydroxy-2-methyloxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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CAS Registry Number | 143376-48-1 |
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SMILES | COC1=CC(\C=C\C(=O)OC2C(C)OC(OCC3OC(OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)=CC=C1O |
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InChI Identifier | InChI=1S/C49H74O21/c1-10-49(8,20-12-15-24(4)14-11-13-23(2)3)70-48-44(69-47-41(60)38(57)43(27(7)65-47)68-46-39(58)35(54)33(52)25(5)63-46)36(55)34(53)31(66-48)22-62-45-40(59)37(56)42(26(6)64-45)67-32(51)19-17-28-16-18-29(50)30(21-28)61-9/h10,13,15-19,21,25-27,31,33-48,50,52-60H,1,11-12,14,20,22H2,2-9H3/b19-17+,24-15+ |
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InChI Key | MMELJFGHYBXHPP-ZNPGHRJPSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. |
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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 | Oligosaccharides |
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Alternative Parents | |
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Substituents | - Oligosaccharide
- Fatty acyl glycoside
- Sesquiterpenoid
- Farsesane sesquiterpenoid
- Alkyl glycoside
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- Glycosyl compound
- O-glycosyl compound
- Methoxyphenol
- Phenoxy compound
- Anisole
- Phenol ether
- Methoxybenzene
- Styrene
- Phenol
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Oxane
- Monocyclic benzene moiety
- Benzenoid
- Fatty acyl
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Ether
- Acetal
- Carbonyl group
- Organic oxide
- Alcohol
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available |
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