5J7

5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl 6-deoxy-2-O-{6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}-alpha-L-mannopyranoside

Created:	2015-09-29
Last modified:	2016-09-07

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1 entries where 5J7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	92
Chiral Atom Count	10
Bond Count	97
Aromatic Bond Count	18

2D diagram of 5J7

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Chemical Component Summary
Name	5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl 6-deoxy-2-O-{6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}-alpha-L-mannopyranoside
Systematic Name (OpenEye OEToolkits)	[(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[5,7-bis(oxidanyl)-4-oxidanylidene-2-[3,4,5-tris(oxidanyl)phenyl]chromen-3-yl]oxy-6-methyl-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate
Formula	C₃₆ H₃₆ O₂₀
Molecular Weight	788.659
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(c(O)c(O)cc1C=3Oc2cc(O)cc(O)c2C(=O)C=3OC4OC(C)C(C(C4OC5OC(C(C(C5O)O)O)COC(\C=C\c6cc(O)c(O)cc6)=O)O)O)O
SMILES	CACTVS	3.385	C[CH]1O[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4cc(O)c(O)c(O)c4)[CH](O[CH]5O[CH](COC(=O)C=Cc6ccc(O)c(O)c6)[CH](O)[CH](O)[CH]5O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	1.9.2	CC1C(C(C(C(O1)OC2=C(Oc3cc(cc(c3C2=O)O)O)c4cc(c(c(c4)O)O)O)OC5C(C(C(C(O5)COC(=O)C=Cc6ccc(c(c6)O)O)O)O)O)O)O
Canonical SMILES	CACTVS	3.385	C[C@@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4cc(O)c(O)c(O)c4)[C@H](O[C@@H]5O[C@H](COC(=O)\C=C\c6ccc(O)c(O)c6)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]1O
Canonical SMILES	OpenEye OEToolkits	1.9.2	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(Oc3cc(cc(c3C2=O)O)O)c4cc(c(c(c4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/c6ccc(c(c6)O)O)O)O)O)O)O
InChI	InChI	1.03	InChI=1S/C36H36O20/c1-12-25(44)30(49)34(56-35-31(50)29(48)27(46)22(54-35)11-51-23(43)5-3-13-2-4-16(38)17(39)6-13)36(52-12)55-33-28(47)24-18(40)9-15(37)10-21(24)53-32(33)14-7-19(41)26(45)20(42)8-14/h2-10,12,22,25,27,29-31,34-42,44-46,48-50H,11H2,1H3/b5-3+/t12-,22+,25-,27+,29-,30+,31+,34+,35-,36-/m0/s1
InChIKey	InChI	1.03	YHIHWLPOKDIYGF-ZLGVOOGTSA-N

Related Resource References

Resource Name	Reference
PubChem	14034277
ChEBI	CHEBI:145204

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