35357 <common-name>Camelliatannin H</common-name> <description nil="true"/> <cas>148159-86-8</cas> <pubchem-id nil="true"/> <chemical-formula>C68H48O44</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-05-26T04:46:55Z</created-at> <updated-at type="dateTime">2016-11-09T01:21:05Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>[H]C1(O)O[C@@]2([H])COC(=O)C3=CC(O)=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])(O)O[C@@]3([H])COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)O[C@]3([H])[C@@]1([H])OC(=O)C1=CC(O)=C(O)C(O)=C21</moldb-smiles> <moldb-formula>C68H48O44</moldb-formula> <moldb-inchi>InChI=1S/C68H48O44/c69-20-1-12(2-21(70)37(20)77)59(92)109-55-53-29(10-102-60(93)13-3-22(71)38(78)45(85)31(13)33-15(62(95)107-53)5-24(73)40(80)47(33)87)105-67(100)57(55)112-66(99)19-8-27(76)43(83)51(91)52(19)104-28-9-18-36(50(90)44(28)84)35-17(7-26(75)42(82)49(35)89)64(97)110-56-54-30(106-68(101)58(56)111-65(18)98)11-103-61(94)14-4-23(72)39(79)46(86)32(14)34-16(63(96)108-54)6-25(74)41(81)48(34)88/h1-9,29-30,53-58,67-91,100-101H,10-11H2/t29-,30-,53-,54-,55+,56+,57-,58-,67?,68?/m0/s1</moldb-inchi> <moldb-inchikey>ZBMOTLSIXHTGAG-IVFZZNMISA-N</moldb-inchikey> <moldb-average-mass type="decimal">1569.088</moldb-average-mass> <moldb-mono-mass type="decimal">1568.151844826</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM034252</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac nil="true"/> <moldb-polar-surface-area>743.8400000000006</moldb-polar-surface-area> <moldb-refractivity>353.40089999999924</moldb-refractivity> <moldb-polarizability>140.2219883802902</moldb-polarizability> <moldb-rotatable-bond-count>8</moldb-rotatable-bond-count> <moldb-acceptor-count>35</moldb-acceptor-count> <moldb-donor-count>25</moldb-donor-count> <moldb-pka-strongest-acidic>6.5515390754419105</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-5.910949187076157</moldb-pka-strongest-basic> <moldb-physiological-charge>-2</moldb-physiological-charge> <moldb-number-of-rings>13</moldb-number-of-rings> <moldb-alogps-logp>3.70</moldb-alogps-logp> <moldb-alogps-logs>-2.81</moldb-alogps-logs> <moldb-alogps-solubility>2.40e+00 g/l</moldb-alogps-solubility> </compound>