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Summary Geometry Related PDB entries

CPH

Summary

Name:	(1S)-5-deoxy-1-O-methyl-1-C-[(2R,3S)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-D-xylulose
Synonyms:	None
Formula:	C21 H24 O9
Formal charge:	0
Formula weight:	420.41 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S)-5-deoxy-1-O-methyl-1-C-[(2R,3S)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-D-xylulose
OpenEye OEToolkits	2.0.7	(2~{S},3~{R})-3-[(1~{S},3~{S},4~{R})-1-methoxy-3,4-bis(oxidanyl)-2-oxidanylidene-pentyl]-7-methyl-2,6,8,9-tetrakis(oxidanyl)-3,4-dihydro-2~{H}-anthracen-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(O)C(O)C(=O)C(OC)C1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)C1O
InChI	InChI	1.03	InChI=1S/C21H24O9/c1-7-12(23)6-10-4-9-5-11(21(30-3)20(29)16(25)8(2)22)17(26)19(28)14(9)18(27)13(10)15(7)24/h4,6,8,11,16-17,21-27H,5H2,1-3H3/t8-,11-,16+,17+,21+/m1/s1
InChIKey	InChI	1.03	AOCJXLJIUYHXRS-PKRZCTMMSA-N
SMILES_CANONICAL	CACTVS	3.385	CO[C@@H]([C@@H]1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)[C@H]1O)C(=O)[C@@H](O)[C@@H](C)O
SMILES	CACTVS	3.385	CO[CH]([CH]1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)[CH]1O)C(=O)[CH](O)[CH](C)O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cc2cc3c(c(c2c1O)O)C(=O)[C@H]([C@@H](C3)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cc2cc3c(c(c2c1O)O)C(=O)C(C(C3)C(C(=O)C(C(C)O)O)OC)O)O

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건을2025-02-05부터공개중

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