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Summary Geometry Related PDB entries

113

Summary

Name:	7,8-DIHYDROXY-1-METHOXY-3-METHYL-10-OXO-4,10-DIHYDRO-1H,3H-PYRANO[4,3-B]CHROMENE-9-CARBOXYLIC ACID
Formula:	C15 H14 O8
Formal charge:	0
Formula weight:	322.267 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(1R,3S)-7,8-dihydroxy-1-methoxy-3-methyl-10-oxo-4,10-dihydro-1H,3H-pyrano[4,3-b]chromene-9-carboxylic acid
OpenEye OEToolkits	1.5.0	(1R,3S)-7,8-dihydroxy-1-methoxy-3-methyl-10-oxo-3,4-dihydro-1H-pyrano[4,3-b]chromene-9-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c2c1C(=O)C3=C(Oc1cc(O)c2O)CC(OC3OC)C
SMILES_CANONICAL	CACTVS	3.341	CO[C@@H]1O[C@@H](C)CC2=C1C(=O)c3c(O2)cc(O)c(O)c3C(O)=O
SMILES	CACTVS	3.341	CO[CH]1O[CH](C)CC2=C1C(=O)c3c(O2)cc(O)c(O)c3C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@H]1CC2=C([C@@H](O1)OC)C(=O)c3c(cc(c(c3C(=O)O)O)O)O2
SMILES	OpenEye OEToolkits	1.5.0	CC1CC2=C(C(O1)OC)C(=O)c3c(cc(c(c3C(=O)O)O)O)O2
InChI	InChI	1.03	InChI=1S/C15H14O8/c1-5-3-7-10(15(21-2)22-5)13(18)9-8(23-7)4-6(16)12(17)11(9)14(19)20/h4-5,15-17H,3H2,1-2H3,(H,19,20)/t5-,15+/m0/s1
InChIKey	InChI	1.03	RSFJMLCZHPZXCW-AANKLQPISA-N

222415

PDB entries from 2024-07-10

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