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Summary Geometry Related PDB entries

WMI

Summary

Name:	(4~{S},9~{S},10~{S})-4-methyl-9,10,16,18-tetrakis(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione
Formula:	C18 H24 O7
Formal charge:	0
Formula weight:	352.379 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(4~{S},9~{S},10~{S})-4-methyl-9,10,16,18-tetrakis(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H24O7/c1-10-4-2-6-13(20)17(23)14(21)7-3-5-11-8-12(19)9-15(22)16(11)18(24)25-10/h8-10,14,17,19,21-23H,2-7H2,1H3/t10-,14-,17?/m0/s1
InChIKey	InChI	1.06	HLPZXKVMGLUVBS-GNAKQSIWSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CCCC(=O)[C@@H](O)[C@@H](O)CCCc2cc(O)cc(O)c2C(=O)O1
SMILES	CACTVS	3.385	C[CH]1CCCC(=O)[CH](O)[CH](O)CCCc2cc(O)cc(O)c2C(=O)O1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H]1CCCC(=O)[C@H]([C@H](CCCc2cc(cc(c2C(=O)O1)O)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	CC1CCCC(=O)C(C(CCCc2cc(cc(c2C(=O)O1)O)O)O)O

248636

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