Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:28 UTC |
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Update date | 2019-11-26 02:57:46 UTC |
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Primary ID | FDB002659 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Capsianside B |
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Description | Capsianside B belongs to the class of organic compounds known as sophorolipids. These are glycolipids containing a sophorose moiety linked glycosidically to the hydroxyl group of a 17-hydroxy-C18 saturated fatty acid. The carboxyl group of the fatty acid can be linked to the 4'-hydroxyl of the second glucose to form a lactone. Capsianside B is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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CAS Number | 121924-07-0 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C76H124O33 |
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IUPAC name | (2S,3R,4R,5S,6S)-2-{[(2R,3S,4S,5R,6S)-6-{[(2R,3R,4R,5S,6S)-2-{[(2Z,6E,10E,14S)-14-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,5-dihydroxy-6-methyloxan-4-yl (2E,4R,6E,10E,14S)-4-hydroxy-2,6,10,14-tetramethyl-14-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoate |
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InChI Identifier | InChI=1S/C76H124O33/c1-13-75(11,108-73-62(93)57(88)53(84)47(33-78)102-73)28-18-26-39(5)22-16-24-40(6)30-45(80)31-42(8)68(96)105-65-50(81)43(9)100-70(63(65)94)98-36-49-55(86)58(89)61(92)72(104-49)106-66-51(82)44(10)99-69(64(66)95)97-35-41(7)25-17-23-37(3)20-15-21-38(4)27-19-29-76(12,14-2)109-74-67(59(90)54(85)48(34-79)103-74)107-71-60(91)56(87)52(83)46(32-77)101-71/h13-14,20,24-27,31,43-67,69-74,77-95H,1-2,15-19,21-23,28-30,32-36H2,3-12H3/b37-20+,38-27+,39-26+,40-24+,41-25-,42-31+/t43-,44-,45+,46+,47+,48+,49+,50-,51-,52+,53+,54+,55+,56-,57-,58-,59-,60+,61+,62+,63+,64+,65+,66+,67+,69+,70-,71-,72-,73-,74-,75+,76+/m0/s1 |
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InChI Key | PRLBTECIKSGMOX-ROYULSNYSA-N |
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Isomeric SMILES | C[C@@H]1O[C@@H](OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC[C@](C)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C)[C@H](O)[C@H](O[C@@H]2O[C@H](CO[C@H]3O[C@@H](C)[C@H](O)[C@@H](OC(=O)C(\C)=C\[C@H](O)C\C(C)=C\CC\C(C)=C\CC[C@](C)(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O |
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Average Molecular Weight | 1565.778 |
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Monoisotopic Molecular Weight | 1564.802486494 |
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Classification |
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Description | Belongs to the class of organic compounds known as sophorolipids. These are glycolipids containing a sophorose moiety linked glycosidically to the hydroxyl group of a 17-hydroxy-C18 saturated fatty acid. The carboxyl group of the fatty acid can be linked to the 4'-hydroxyl of the second glucose to form a lactone. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acyl glycosides |
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Direct Parent | Sophorolipids |
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Alternative Parents | |
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Substituents | - Sophorolipid
- Diterpene glycoside
- Oligosaccharide
- Diterpenoid
- Terpene glycoside
- Long chain fatty alcohol
- Alkyl glycoside
- O-glycosyl compound
- Glycosyl compound
- Fatty alcohol
- Fatty acid ester
- Oxane
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Ontology | No ontology term |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 138291 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB30733 |
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CRC / DFC (Dictionary of Food Compounds) ID | CMX56-F:CMX56-F |
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EAFUS ID | Not Available |
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Dr. Duke ID | CAPSIANOSIDE-B |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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