Posted inUncategorized

Sanguiin H6

July 21, 2017
Common Name

Sanguiin H6 Description

Sanguiin H6 is found in fruits. Tannin from Sanguisorba officinalis (burnet bloodwort), Rubus fruticosus (blackberry) and Rubus idaeus (raspberry) Sanguiin h6 belongs to the family of Biflavonoids and Polyflavonoids. These are organic compounds containing at least two flavan derivatives. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB29526 (Sanguiin H6)

Synonyms

Value Source Sanguiin H 6HMDB Sanguiin H-6HMDB

Chemical Formlia

C82H54O52 Average Molecliar Weight

1871.275 Monoisotopic Molecliar Weight

1870.158112072 IUPAC Name

36-{5-[({7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-20-yl}oxy)carbonyl]-2,3-dihydroxyphenoxy}-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-20-yl 3,4,5-trihydroxybenzoate Traditional Name

36-{5-[({7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-20-yl}oxy)carbonyl]-2,3-dihydroxyphenoxy}-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-20-yl 3,4,5-trihydroxybenzoate CAS Registry Number

82978-00-5 SMILES

OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C(OC4=CC(=CC(O)=C4O)C(=O)OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(C=C(O)C(O)=C6O)C(=O)OC5C5OC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)OC45)=C(O)C(O)=C3O)C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12

InChI Identifier

InChI=1S/C82H54O52/c83-23-1-14(2-24(84)45(23)93)71(112)133-81-70-68(130-77(118)20-9-30(90)50(98)57(105)39(20)41-22(79(120)132-70)11-32(92)52(100)59(41)107)65-35(126-81)13-123-74(115)17-6-27(87)53(101)60(108)42(17)43-44(80(121)128-65)66(63(111)62(110)61(43)109)124-33-4-15(3-25(85)46(33)94)72(113)134-82-69-67(129-76(117)19-8-29(89)49(97)56(104)38(19)40-21(78(119)131-69)10-31(91)51(99)58(40)106)64-34(125-82)12-122-73(114)16-5-26(86)47(95)54(102)36(16)37-18(75(116)127-64)7-28(88)48(96)55(37)103/h1-11,34-35,64-65,67-70,81-111H,12-13H2

InChI Key

FFZOOOCGCNFHAQ-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities 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. Kingdom

Chemical entities Super Class

Organic compounds Class

Phenylpropanoids and polyketides Sub Class

Tannins Direct Parent

Hydrolyzable tannins Alternative Parents

  • Galloyl esters
  • p-Hydroxybenzoic acid alkyl esters
  • m-Hydroxybenzoic acid esters
  • Diarylethers
  • Pyrogallols and derivatives
  • Benzoyl derivatives
  • Catechols
  • Phenoxy compounds
  • Phenol ethers
  • 1-hydroxy-4-unsubstituted benzenoids
  • 1-hydroxy-2-unsubstituted benzenoids
  • Monosaccharides
  • Oxanes
  • Lactones
  • Carboxylic acid esters
  • Acetals
  • Polyols
  • Oxacyclic compounds
  • Hydrocarbon derivatives
  • Organic oxides

    • Substituents

  • Hydrolyzable tannin
  • Galloyl ester
  • Gallic acid or derivatives
  • Dihydroxybenzoic acid
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Diaryl ether
  • Benzoate ester
  • Benzenetriol
  • Benzoic acid or derivatives
  • Pyrogallol derivative
  • Phenoxy compound
  • Phenol ether
  • Benzoyl
  • Catechol
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Oxane
  • Monosaccharide
  • Carboxylic acid ester
  • Lactone
  • Polyol
  • Ether
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Oxacycle
  • Acetal
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound

    • Molecliar Framework

    Aromatic heteropolycyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

    Not Available Application

  • Nutrient

    • Cellliar locations

  • Membrane

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility3.21 mg/mLALOGPS logP4.03ALOGPS logP6.91ChemAxon logS-2.8ALOGPS pKa (Strongest Acidic)5.89ChemAxon pKa (Strongest Basic)-6.4ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count41ChemAxon Hydrogen Donor Count29ChemAxon Polar Surface Area877.36 Å2ChemAxon Rotatable Bond Count8ChemAxon Refractivity424.01 m3·mol-1ChemAxon Polarizability162.59 Å3ChemAxon Number of Rings16ChemAxon Bioavailability0ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Not Available Biological Properties Cellliar Locations

  • Membrane

    • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    446 FoodDB ID

    FDB000666 KNApSAcK ID

    Not Available Chemspider ID

    23170960 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29526 Metagene Link

    HMDB29526 METLIN ID

    Not Available PubChem Compound

    16181831 PDB ID

    Not Available ChEBI ID

    229567

    Product: MP-A08

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. Franceschi P, Vrhovsek U, Guella G: Ion mobility mass spectrometric investigation of ellagitannins and their non-covalent aggregates. Rapid Commun Mass Spectrom. 2011 Apr 15;25(7):827-33. doi: 10.1002/rcm.4932. Epub 2011 Mar 14. [PubMed:21416518 ]
    2. McDougall G, Martinussen I, Stewart D: Towards fruitful metabolomics: high throughput analyses of polyphenol composition in berries using direct infusion mass spectrometry. J Chromatogr B Analyt Technol Biomed Life Sci. 2008 Aug 15;871(2):362-9. doi: 10.1016/j.jchromb.2008.06.032. Epub 2008 Jun 27. [PubMed:18650134 ]
    3. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 15655539

    Last updated on
    Posted inUncategorized

    Sanguiin H6

    July 21, 2017
    Common Name

    Sanguiin H6 Description

    Sanguiin H6 is found in fruits. Tannin from Sanguisorba officinalis (burnet bloodwort), Rubus fruticosus (blackberry) and Rubus idaeus (raspberry) Sanguiin h6 belongs to the family of Biflavonoids and Polyflavonoids. These are organic compounds containing at least two flavan derivatives. Structure

    MOLSDFPDBSMILESInChI

    Structure for HMDB29526 (Sanguiin H6)

    Synonyms

    Value Source Sanguiin H 6HMDB Sanguiin H-6HMDB

    Chemical Formlia

    C82H54O52 Average Molecliar Weight

    1871.275 Monoisotopic Molecliar Weight

    1870.158112072 IUPAC Name

    36-{5-[({7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-20-yl}oxy)carbonyl]-2,3-dihydroxyphenoxy}-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-20-yl 3,4,5-trihydroxybenzoate Traditional Name

    36-{5-[({7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-20-yl}oxy)carbonyl]-2,3-dihydroxyphenoxy}-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-20-yl 3,4,5-trihydroxybenzoate CAS Registry Number

    82978-00-5 SMILES

    OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C(OC4=CC(=CC(O)=C4O)C(=O)OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(C=C(O)C(O)=C6O)C(=O)OC5C5OC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)OC45)=C(O)C(O)=C3O)C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12

    InChI Identifier

    InChI=1S/C82H54O52/c83-23-1-14(2-24(84)45(23)93)71(112)133-81-70-68(130-77(118)20-9-30(90)50(98)57(105)39(20)41-22(79(120)132-70)11-32(92)52(100)59(41)107)65-35(126-81)13-123-74(115)17-6-27(87)53(101)60(108)42(17)43-44(80(121)128-65)66(63(111)62(110)61(43)109)124-33-4-15(3-25(85)46(33)94)72(113)134-82-69-67(129-76(117)19-8-29(89)49(97)56(104)38(19)40-21(78(119)131-69)10-31(91)51(99)58(40)106)64-34(125-82)12-122-73(114)16-5-26(86)47(95)54(102)36(16)37-18(75(116)127-64)7-28(88)48(96)55(37)103/h1-11,34-35,64-65,67-70,81-111H,12-13H2

    InChI Key

    FFZOOOCGCNFHAQ-UHFFFAOYSA-N Chemical Taxonomy Description

    This compound belongs to the class of chemical entities 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. Kingdom

    Chemical entities Super Class

    Organic compounds Class

    Phenylpropanoids and polyketides Sub Class

    Tannins Direct Parent

    Hydrolyzable tannins Alternative Parents

  • Galloyl esters
  • p-Hydroxybenzoic acid alkyl esters
  • m-Hydroxybenzoic acid esters
  • Diarylethers
  • Pyrogallols and derivatives
  • Benzoyl derivatives
  • Catechols
  • Phenoxy compounds
  • Phenol ethers
  • 1-hydroxy-4-unsubstituted benzenoids
  • 1-hydroxy-2-unsubstituted benzenoids
  • Monosaccharides
  • Oxanes
  • Lactones
  • Carboxylic acid esters
  • Acetals
  • Polyols
  • Oxacyclic compounds
  • Hydrocarbon derivatives
  • Organic oxides

    • Substituents

  • Hydrolyzable tannin
  • Galloyl ester
  • Gallic acid or derivatives
  • Dihydroxybenzoic acid
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Diaryl ether
  • Benzoate ester
  • Benzenetriol
  • Benzoic acid or derivatives
  • Pyrogallol derivative
  • Phenoxy compound
  • Phenol ether
  • Benzoyl
  • Catechol
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Oxane
  • Monosaccharide
  • Carboxylic acid ester
  • Lactone
  • Polyol
  • Ether
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Oxacycle
  • Acetal
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound

    • Molecliar Framework

    Aromatic heteropolycyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

    Not Available Application

  • Nutrient

    • Cellliar locations

  • Membrane

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility3.21 mg/mLALOGPS logP4.03ALOGPS logP6.91ChemAxon logS-2.8ALOGPS pKa (Strongest Acidic)5.89ChemAxon pKa (Strongest Basic)-6.4ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count41ChemAxon Hydrogen Donor Count29ChemAxon Polar Surface Area877.36 Å2ChemAxon Rotatable Bond Count8ChemAxon Refractivity424.01 m3·mol-1ChemAxon Polarizability162.59 Å3ChemAxon Number of Rings16ChemAxon Bioavailability0ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Not Available Biological Properties Cellliar Locations

  • Membrane

    • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    446 FoodDB ID

    FDB000666 KNApSAcK ID

    Not Available Chemspider ID

    23170960 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29526 Metagene Link

    HMDB29526 METLIN ID

    Not Available PubChem Compound

    16181831 PDB ID

    Not Available ChEBI ID

    229567

    Product: MP-A08

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. Franceschi P, Vrhovsek U, Guella G: Ion mobility mass spectrometric investigation of ellagitannins and their non-covalent aggregates. Rapid Commun Mass Spectrom. 2011 Apr 15;25(7):827-33. doi: 10.1002/rcm.4932. Epub 2011 Mar 14. [PubMed:21416518 ]
    2. McDougall G, Martinussen I, Stewart D: Towards fruitful metabolomics: high throughput analyses of polyphenol composition in berries using direct infusion mass spectrometry. J Chromatogr B Analyt Technol Biomed Life Sci. 2008 Aug 15;871(2):362-9. doi: 10.1016/j.jchromb.2008.06.032. Epub 2008 Jun 27. [PubMed:18650134 ]
    3. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 15655539

    Last updated on