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Summary Geometry Related PDB entries

TDS

Summary

Name:	8-HYDROXY-5,7-DIMETHOXY-3-METHYL-2-TRIDECYL-4H-CHROMEN-4-ONE
Synonyms:	TRIDECYL-STIGMATELLIN
Formula:	C25 H38 O5
Formal charge:	0
Formula weight:	418.566 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	8-hydroxy-5,7-dimethoxy-3-methyl-2-tridecyl-4H-chromen-4-one
OpenEye OEToolkits	1.5.0	8-hydroxy-5,7-dimethoxy-3-methyl-2-tridecyl-chromen-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1c2c(OC(=C1C)CCCCCCCCCCCCC)c(O)c(OC)cc2OC
SMILES_CANONICAL	CACTVS	3.341	CCCCCCCCCCCCCC1=C(C)C(=O)c2c(OC)cc(OC)c(O)c2O1
SMILES	CACTVS	3.341	CCCCCCCCCCCCCC1=C(C)C(=O)c2c(OC)cc(OC)c(O)c2O1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCC1=C(C(=O)c2c(cc(c(c2O1)O)OC)OC)C
SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCC1=C(C(=O)c2c(cc(c(c2O1)O)OC)OC)C
InChI	InChI	1.03	InChI=1S/C25H38O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-18(2)23(26)22-20(28-3)17-21(29-4)24(27)25(22)30-19/h17,27H,5-16H2,1-4H3
InChIKey	InChI	1.03	LSHATXKKRQGSEC-UHFFFAOYSA-N

219869

PDB entries from 2024-05-15

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