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Summary Geometry Related PDB entries

E7C

Summary

Name:	methyl (2R)-3-(4-hydroxyphenyl)-2-[[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]methyl]-4-oxidanyl-5-oxidanylidene-furan-2-carboxylate
Synonyms:	Butyrolactone I
Formula:	C24 H24 O7
Formal charge:	0
Formula weight:	424.443 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	methyl (2~{R})-3-(4-hydroxyphenyl)-2-[[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]methyl]-4-oxidanyl-5-oxidanylidene-furan-2-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C24H24O7/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(29)30-3)20(21(27)22(28)31-24)16-7-9-18(25)10-8-16/h4-5,7-12,25-27H,6,13H2,1-3H3/t24-/m1/s1
InChIKey	InChI	1.03	NGOLMNWQNHWEKU-XMMPIXPASA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)cc3)O
SMILES	CACTVS	3.385	COC(=O)[C]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)cc3)O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=CCc1cc(ccc1O)C[C@@]2(C(=C(C(=O)O2)O)c3ccc(cc3)O)C(=O)OC)C
SMILES	OpenEye OEToolkits	2.0.7	CC(=CCc1cc(ccc1O)CC2(C(=C(C(=O)O2)O)c3ccc(cc3)O)C(=O)OC)C

223790

건을2024-08-14부터공개중

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