Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 03:28:13 UTC |
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Update Date | 2016-11-09 01:20:44 UTC |
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Accession Number | CHEM032533 |
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Identification |
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Common Name | Camelliin B |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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(11S,14S,15S,37R,38S,39R,40S,41S,64R)-4,5,6,12,20,21,22,30,31,32,47,48,49,52,53,59,60-Heptadecahydroxy-9,17,35,44,56,61-hexaoxo-38,39-bis(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,28,36,43,57,58,62-decaoxaundecacyclo[38.13.4.3,.2,.1,.1,.0,.0,.0,.0,.0,]tetrahexaconta-1(53),3,5,7,18,20,22,24(60),25,27(59),29,31,33,45,47,49,51,54-octadecaen-64-yl 3,4,5-trihydroxybenzoic acid | Generator | (11S,14S,15S,37R,38S,39R,40S,41S,64R)-4,5,6,12,20,21,22,30,31,32,47,48,49,52,53,59,60-Heptadecahydroxy-9,17,35,44,56,61-hexaoxo-38,39-bis(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,28,36,43,57,58,62-decaoxaundecacyclo[38.13.4.3¹⁴,²⁵.2²⁴,²⁷.1¹¹,¹⁵.1³⁷,⁴¹.0³,⁸.0¹⁸,²³.0²⁹,³⁴.0⁴⁵,⁵⁰.0⁵¹,⁵⁵]tetrahexaconta-1(53),3,5,7,18,20,22,24(60),25,27(59),29,31,33,45,47,49,51,54-octadecaen-64-yl 3,4,5-trihydroxybenzoic acid | Generator |
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Chemical Formula | C75H52O48 |
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Average Molecular Mass | 1721.193 g/mol |
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Monoisotopic Mass | 1720.163 g/mol |
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CAS Registry Number | 126347-60-2 |
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IUPAC Name | (11S,14S,15S,37R,38S,39R,40S,41S,64R)-4,5,6,12,20,21,22,30,31,32,47,48,49,52,53,59,60-heptadecahydroxy-9,17,35,44,56,61-hexaoxo-38,39-bis(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,28,36,43,57,58,62-decaoxaundecacyclo[38.13.4.3¹⁴,²⁵.2²⁴,²⁷.1¹¹,¹⁵.1³⁷,⁴¹.0³,⁸.0¹⁸,²³.0²⁹,³⁴.0⁴⁵,⁵⁰.0⁵¹,⁵⁵]tetrahexaconta-1(53),3,5,7,18,20,22,24(60),25,27(59),29,31,33,45,47,49,51,54-octadecaen-64-yl 3,4,5-trihydroxybenzoate |
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Traditional Name | (11S,14S,15S,37R,38S,39R,40S,41S,64R)-4,5,6,12,20,21,22,30,31,32,47,48,49,52,53,59,60-heptadecahydroxy-9,17,35,44,56,61-hexaoxo-38,39-bis(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,28,36,43,57,58,62-decaoxaundecacyclo[38.13.4.3¹⁴,²⁵.2²⁴,²⁷.1¹¹,¹⁵.1³⁷,⁴¹.0³,⁸.0¹⁸,²³.0²⁹,³⁴.0⁴⁵,⁵⁰.0⁵¹,⁵⁵]tetrahexaconta-1(53),3,5,7,18,20,22,24(60),25,27(59),29,31,33,45,47,49,51,54-octadecaen-64-yl 3,4,5-trihydroxybenzoate |
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SMILES | [H]C1(O)O[C@@]2([H])COC(=O)C3=CC4=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@]2([H])[C@@]([H])(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@]1([H])OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=C(O)C(O)=C2C(=C1)C(=O)O[C@@]1([H])[C@]([H])(COC(=O)C3=CC(O)=C(O)C(O)=C23)O[C@]([H])(OC(=O)C2=CC(O)=C(O)C(O)=C2O4)[C@@]([H])(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@]1([H])OC(=O)C1=CC(O)=C(O)C(O)=C1 |
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InChI Identifier | InChI=1S/C75H52O48/c76-24-1-15(2-25(77)42(24)86)65(101)119-61-59-36-13-111-69(105)20-11-34(49(93)53(97)40(20)39-19(70(106)117-59)8-31(83)46(90)52(39)96)113-58-23(10-33(85)48(92)56(58)100)73(109)123-75-64(122-67(103)17-5-28(80)44(88)29(81)6-17)62(120-66(102)16-3-26(78)43(87)27(79)4-16)60-37(116-75)14-112-68(104)18-7-30(82)45(89)51(95)38(18)41-21(71(107)118-60)12-35(50(94)54(41)98)114-57-22(9-32(84)47(91)55(57)99)72(108)121-63(61)74(110)115-36/h1-12,36-37,59-64,74-100,110H,13-14H2/t36-,37-,59-,60-,61+,62+,63-,64-,74?,75+/m0/s1 |
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InChI Key | JMJXWSOEKNACTH-ZSQGMYPFSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Tannins |
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Sub Class | Hydrolyzable tannins |
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Direct Parent | Hydrolyzable tannins |
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Alternative Parents | |
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Substituents | - Hydrolyzable tannin
- Galloyl ester
- Gallic acid or derivatives
- P-hydroxybenzoic acid alkyl ester
- M-hydroxybenzoic acid ester
- P-hydroxybenzoic acid ester
- Dihydroxybenzoic acid
- Diaryl ether
- Benzoate ester
- Pyrogallol derivative
- Benzoic acid or derivatives
- Benzenetriol
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Oxane
- Monosaccharide
- Monocyclic benzene moiety
- Lactone
- Hemiacetal
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Ether
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0300096600-61b0efed24fa53e76d2a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014j-0804094400-e331dbf91ebbbbc21369 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-0900011000-a4a7d693f693eb943c96 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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FooDB ID | Not Available |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | Not Available |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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