CHEBI:145907 - cornusiin E(2−)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name cornusiin E(2−)
ChEBI ID CHEBI:145907
ChEBI ASCII Name cornusiin E(2-)
Stars This entity has been manually annotated by a third party.
Submitter Kristian Axelsen
Supplier Information
Download Molfile XML SDF
Formula C82H54O52
Net Charge -4
Average Mass 1871.284
Monoisotopic Mass 1870.16031
InChI InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-66-43(125-81(133-75(116)22-9-36(91)53(101)37(92)10-22)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)16-122-77(118)24-12-39(94)55(103)60(108)46(24)48-26(79(120)128-66)15-42(58(106)62(48)110)124-64-27(14-41(96)57(105)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)65-44(126-82)17-123-76(117)23-11-38(93)54(102)59(107)45(23)47-25(78(119)127-65)13-40(95)56(104)61(47)109/h1-15,43-44,65-70,81-111H,16-17H2/p-4/t43-,44-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1
InChIKey QFXITXVOJCXDCJ-YLVKXZTISA-J
SMILES [C@@H]12COC(=O)C=3C(=C(C(=C(C3)O)O)O)C4=C(C(O[C@H]1[C@H](OC(C=5C=C(C(=C(C5)O)O)O)=O)[C@H]([C@@H](O2)OC(=O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C=7C=C(C(=C(C7)O)O)O)=O)C=C(C(=C4[O-])[O-])OC8=C(C(O[C@@H]9O[C@@H]%10COC(=O)C=%11C(=C(C(=C(C%11)O)O)O)C%12=C(C(O[C@H]%10[C@H](OC(C=%13C=C(C(=C(C%13)O)O)O)=O)[C@H]9OC(=O)C=%14C=C(C(=C(C%14)O)O)O)=O)C=C(C(=C%12[O-])O)O)=O)C=C(C(=C8O)[O-])O
ChEBI Ontology
Outgoing cornusiin E(2−) (CHEBI:145907) is a organic molecular entity (CHEBI:50860)
Synonym Source
cornusiin E UniProt
Manual Xref Database
CPD-8950 MetaCyc accession
View more database links
Citation Waiting for Citations Type Source
12946409 PubMed citation SUBMITTER