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Summary Geometry Related PDB entries

MWS

Summary

Name:	4-{[(2Z,6S)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one
Formula:	C21 H24 O6
Formal charge:	0
Formula weight:	372.412 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{[(2Z,6S)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one
OpenEye OEToolkits	2.0.7	4-[(~{Z},6~{S})-3,7-dimethyl-6,7-bis(oxidanyl)oct-2-enoxy]furo[3,2-g]chromen-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[C@H](COc2c1c(OC(C=C1)=O)cc3c2cco3)=C(C)CCC(C(C)(C)O)O
InChI	InChI	1.03	InChI=1S/C21H24O6/c1-13(4-6-18(22)21(2,3)24)8-10-26-20-14-5-7-19(23)27-17(14)12-16-15(20)9-11-25-16/h5,7-9,11-12,18,22,24H,4,6,10H2,1-3H3/b13-8-/t18-/m0/s1
InChIKey	InChI	1.03	IXZUPBUEKFXTSD-ZHJQRIIBSA-N
SMILES_CANONICAL	CACTVS	3.385	C\C(CC[C@H](O)C(C)(C)O)=C\COc1c2ccoc2cc3OC(=O)C=Cc13
SMILES	CACTVS	3.385	CC(CC[CH](O)C(C)(C)O)=CCOc1c2ccoc2cc3OC(=O)C=Cc13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C/C(=C/COc1c2ccoc2cc3c1C=CC(=O)O3)/CC[C@@H](C(C)(C)O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(=CCOc1c2ccoc2cc3c1C=CC(=O)O3)CCC(C(C)(C)O)O

222415

數據於2024-07-10公開中

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