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Summary Geometry Related PDB entries

CRH

Summary

Name:	1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDROXYPENTYL)-8,9-DIHYROXY-7-METHYLANTHRACENE
Formula:	C21 H24 O7
Formal charge:	0
Formula weight:	388.411 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(1S)-5-deoxy-1-C-[(2R)-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-1-O-methyl-D-xylulose
OpenEye OEToolkits	1.5.0	(3R)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxo-pentyl]-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(C(O)C(O)C)C(OC)C3CC(=O)c2c(cc1ccc(c(O)c1c2O)C)C3
SMILES_CANONICAL	CACTVS	3.341	CO[C@@H]([C@H]1CC(=O)c2c(O)c3c(O)c(C)ccc3cc2C1)C(=O)[C@@H](O)[C@@H](C)O
SMILES	CACTVS	3.341	CO[CH]([CH]1CC(=O)c2c(O)c3c(O)c(C)ccc3cc2C1)C(=O)[CH](O)[CH](C)O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1ccc2cc3c(c(c2c1O)O)C(=O)C[C@@H](C3)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC
SMILES	OpenEye OEToolkits	1.5.0	Cc1ccc2cc3c(c(c2c1O)O)C(=O)CC(C3)C(C(=O)C(C(C)O)O)OC
InChI	InChI	1.03	InChI=1S/C21H24O7/c1-9-4-5-11-6-12-7-13(21(28-3)20(27)18(25)10(2)22)8-14(23)15(12)19(26)16(11)17(9)24/h4-6,10,13,18,21-22,24-26H,7-8H2,1-3H3/t10-,13-,18+,21+/m1/s1
InChIKey	InChI	1.03	XBKVKSRQTHGEJA-FAGSEQTRSA-N

227344

數據於2024-11-13公開中

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