T8B

Thermorubin

Created:	2011-12-09
Last modified:	2021-03-13

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3 entries where T8B is found as a standalone ligand1 entries where T8B is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	68
Chiral Atom Count	0
Bond Count	72
Aromatic Bond Count	22

2D diagram of T8B

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Chemical Component Summary
Name	Thermorubin
Synonyms	{12-hydroxy-9-[(2Z)-3-hydroxy-3-(2-hydroxyphenyl)prop-2-enoyl]-10,11-dimethoxy-3-(methoxycarbonyl)-1-oxo-1H-naphtho[2,3-g]isochromen-8-yl}acetic acid
Systematic Name (OpenEye OEToolkits)	2-[9-[(Z)-3-(2-hydroxyphenyl)-3-oxidanyl-prop-2-enoyl]-10,11-dimethoxy-3-methoxycarbonyl-12-oxidanyl-1-oxidanylidene-naphtho[3,2-g]isochromen-8-yl]ethanoic acid
Formula	C₃₂ H₂₄ O₁₂
Molecular Weight	600.526
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)C=5OC(=O)c4c(O)c3c(OC)c2c(OC)c(C(=O)\C=C(/O)c1ccccc1O)c(cc2cc3cc4C=5)CC(=O)O
SMILES	CACTVS	3.370	COC(=O)C1=Cc2cc3cc4cc(CC(O)=O)c(C(=O)C=C(O)c5ccccc5O)c(OC)c4c(OC)c3c(O)c2C(=O)O1
SMILES	OpenEye OEToolkits	1.7.6	COc1c2c(cc3c1c(c(c(c3)CC(=O)O)C(=O)C=C(c4ccccc4O)O)OC)cc5c(c2O)C(=O)OC(=C5)C(=O)OC
Canonical SMILES	CACTVS	3.370	COC(=O)C1=Cc2cc3cc4cc(CC(O)=O)c(C(=O)\C=C(/O)c5ccccc5O)c(OC)c4c(OC)c3c(O)c2C(=O)O1
Canonical SMILES	OpenEye OEToolkits	1.7.6	COc1c2c(cc3c1c(c(c(c3)CC(=O)O)C(=O)/C=C(/c4ccccc4O)\O)OC)cc5c(c2O)C(=O)OC(=C5)C(=O)OC
InChI	InChI	1.03	InChI=1S/C32H24O12/c1-41-29-24(21(35)13-20(34)18-6-4-5-7-19(18)33)17(12-23(36)37)10-15-8-14-9-16-11-22(31(39)43-3)44-32(40)26(16)28(38)25(14)30(42-2)27(15)29/h4-11,13,33-34,38H,12H2,1-3H3,(H,36,37)/b20-13-
InChIKey	InChI	1.03	GGEDVBUCHDZLTH-MOSHPQCFSA-N

Related Resource References

Resource Name	Reference
PubChem	5458199
ChEMBL	CHEMBL2261578
ChEBI	CHEBI:48480

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.