<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:05:21 UTC</creation_date>
  <update_date>2025-11-18 22:36:57 UTC</update_date>
  <accession>FDB002366</accession>
  <name>Eugeniflorin D1</name>
  <description>Constituent of Eugenia uniflora (Surinam cherry). Eugeniflorin D1 is found in fruits.</description>
  <synonyms>
    <synonym>Eugeniflorin D1</synonym>
  </synonyms>
  <chemical_formula>C75H52O48</chemical_formula>
  <average_molecular_weight>1721.1866</average_molecular_weight>
  <monisotopic_moleculate_weight>1720.16280352</monisotopic_moleculate_weight>
  <iupac_name>(11R,12S,14R,15R,37R,40R,57R,58S,64S)-4,5,6,20,21,22,30,31,32,38,46,47,48,51,52,59,60-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-12,64-bis(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.3^{14,25}.2^{24,27}.1^{11,15}.0^{3,8}.0^{18,23}.0^{29,34}.0^{40,57}.0^{44,49}.0^{50,54}]tetrahexaconta-1(52),3,5,7,18,20,22,24(60),25,27(59),29,31,33,44,46,48,50,53-octadecaen-58-yl 3,4,5-trihydroxybenzoate</iupac_name>
  <traditional_iupac>(11R,12S,14R,15R,37R,40R,57R,58S,64S)-4,5,6,20,21,22,30,31,32,38,46,47,48,51,52,59,60-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-12,64-bis(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.3^{14,25}.2^{24,27}.1^{11,15}.0^{3,8}.0^{18,23}.0^{29,34}.0^{40,57}.0^{44,49}.0^{50,54}]tetrahexaconta-1(52),3,5,7,18,20,22,24(60),25,27(59),29,31,33,44,46,48,50,53-octadecaen-58-yl 3,4,5-trihydroxybenzoate</traditional_iupac>
  <cas_registry_number>189302-95-2</cas_registry_number>
  <smiles>OC1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C4OC5=C(O)C(O)=C(O)C=C5C(=O)O[C@H]5[C@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)O[C@@H]6COC(=O)C7=CC(OC8=C(O)C(O)=C(O)C=C8C(=O)O[C@@H]1[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H]2OC(=O)C3=C4)=C(O)C(O)=C7C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]6[C@@H]5OC(=O)C1=CC(O)=C(O)C(O)=C1</smiles>
  <inchi>InChI=1S/C75H52O48/c76-24-1-15(2-25(77)42(24)86)65(101)119-61-59-36-13-111-68(104)18-7-30(82)45(89)51(95)38(18)41-21(71(107)117-59)12-35(50(94)54(41)98)114-58-23(10-33(85)48(92)56(58)100)73(109)122-64-62(120-66(102)16-3-26(78)43(87)27(79)4-16)60-37(116-75(64)123-67(103)17-5-28(80)44(88)29(81)6-17)14-112-69(105)20-11-34(49(93)53(97)40(20)39-19(70(106)118-60)8-31(83)46(90)52(39)96)113-57-22(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+/m1/s1</inchi>
  <inchikey>IVHVAYKUGPKWCF-SJBVNSEXSA-N</inchikey>
  <taxonomy>
    <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.</description>
    <direct_parent>C-glycosyl compounds</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic oxygen compounds</super_class>
    <class>Organooxygen compounds</class>
    <sub_class>Carbohydrates and carbohydrate conjugates</sub_class>
    <molecular_framework/>
    <alternative_parents>
      <alternative_parent>Acyloins</alternative_parent>
      <alternative_parent>Alpha-hydroxy ketones</alternative_parent>
      <alternative_parent>Beta-hydroxy ketones</alternative_parent>
      <alternative_parent>Hemiacetals</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Monosaccharides</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Oxacyclic compounds</alternative_parent>
      <alternative_parent>Oxanes</alternative_parent>
      <alternative_parent>Polyols</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
      <alternative_parent>Secondary alcohols</alternative_parent>
      <alternative_parent>Sugar alcohols</alternative_parent>
      <alternative_parent>Tetrahydrofurans</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Acyloin</substituent>
      <substituent>Alcohol</substituent>
      <substituent>Aliphatic heteromonocyclic compound</substituent>
      <substituent>Alpha-hydroxy ketone</substituent>
      <substituent>Beta-hydroxy ketone</substituent>
      <substituent>C-glycosyl compound</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Hemiacetal</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Ketone</substituent>
      <substituent>Monosaccharide</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organoheterocyclic compound</substituent>
      <substituent>Oxacycle</substituent>
      <substituent>Oxane</substituent>
      <substituent>Polyol</substituent>
      <substituent>Primary alcohol</substituent>
      <substituent>Secondary alcohol</substituent>
      <substituent>Sugar alcohol</substituent>
      <substituent>Tetrahydrofuran</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.84</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.67</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.69e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>6.61</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>6.32</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-5.9</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>(11R,12S,14R,15R,37R,40R,57R,58S,64S)-4,5,6,20,21,22,30,31,32,38,46,47,48,51,52,59,60-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-12,64-bis(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.3^{14,25}.2^{24,27}.1^{11,15}.0^{3,8}.0^{18,23}.0^{29,34}.0^{40,57}.0^{44,49}.0^{50,54}]tetrahexaconta-1(52),3,5,7,18,20,22,24(60),25,27(59),29,31,33,44,46,48,50,53-octadecaen-58-yl 3,4,5-trihydroxybenzoate</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>1721.1866</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>1720.16280352</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>OC1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C4OC5=C(O)C(O)=C(O)C=C5C(=O)O[C@H]5[C@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)O[C@@H]6COC(=O)C7=CC(OC8=C(O)C(O)=C(O)C=C8C(=O)O[C@@H]1[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H]2OC(=O)C3=C4)=C(O)C(O)=C7C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]6[C@@H]5OC(=O)C1=CC(O)=C(O)C(O)=C1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C75H52O48</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C75H52O48/c76-24-1-15(2-25(77)42(24)86)65(101)119-61-59-36-13-111-68(104)18-7-30(82)45(89)51(95)38(18)41-21(71(107)117-59)12-35(50(94)54(41)98)114-58-23(10-33(85)48(92)56(58)100)73(109)122-64-62(120-66(102)16-3-26(78)43(87)27(79)4-16)60-37(116-75(64)123-67(103)17-5-28(80)44(88)29(81)6-17)14-112-69(105)20-11-34(49(93)53(97)40(20)39-19(70(106)118-60)8-31(83)46(90)52(39)96)113-57-22(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+/m1/s1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>IVHVAYKUGPKWCF-SJBVNSEXSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>799.6</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>388.29</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>150.76</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>9</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>37</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>26</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>-3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
  </spectra>
  <hmdb_id>HMDB30497</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
    <reference>#&lt;Reference:0x000055ce31a1cef8&gt;</reference>
  </general_references>
  <foods>
    <food>
      <name>Fruits</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
