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Summary Geometry Related PDB entries

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Summary

Name:	7-[(2R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propyl-4H-1-benzopyran-2-carboxylic acid
Formula:	C27 H30 O9
Formal charge:	0
Formula weight:	498.522 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-[(2R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propyl-4H-1-benzopyran-2-carboxylic acid
OpenEye OEToolkits	2.0.7	7-[(2~{R})-3-(4-ethanoyl-3-oxidanyl-2-propyl-phenoxy)-2-oxidanyl-propoxy]-4-oxidanylidene-8-propyl-chromene-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(=O)c1ccc(OCC(O)COc2ccc3c(OC(=CC3=O)C(=O)O)c2CCC)c(CCC)c1O
InChI	InChI	1.06	InChI=1S/C27H30O9/c1-4-6-19-22(10-8-17(15(3)28)25(19)31)34-13-16(29)14-35-23-11-9-18-21(30)12-24(27(32)33)36-26(18)20(23)7-5-2/h8-12,16,29,31H,4-7,13-14H2,1-3H3,(H,32,33)
InChIKey	InChI	1.06	LMQBMWHHGVZWMR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCc1c(O)c(ccc1OC[C@@H](O)COc2ccc3C(=O)C=C(Oc3c2CCC)C(O)=O)C(C)=O
SMILES	CACTVS	3.385	CCCc1c(O)c(ccc1OC[CH](O)COc2ccc3C(=O)C=C(Oc3c2CCC)C(O)=O)C(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCc1c(ccc(c1O)C(=O)C)OC[C@H](COc2ccc3c(c2CCC)OC(=CC3=O)C(=O)O)O
SMILES	OpenEye OEToolkits	2.0.7	CCCc1c(ccc(c1O)C(=O)C)OCC(COc2ccc3c(c2CCC)OC(=CC3=O)C(=O)O)O

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