1J0

Collinone

Created:	2021-06-12
Last modified:	2021-11-03

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1 entries where 1J0 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	2
Bond Count	62
Aromatic Bond Count	6

2D diagram of 1J0

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Chemical Component Summary
Name	Collinone
Formula	C₂₇ H₁₈ O₁₂
Molecular Weight	534.425
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COC1=CC(=O)C2=C(C1=O)C(=O)C3=C(O)[C]4(O)c5c(O)c6C(=O)OC(=Cc6cc5CC[C]4(O)C(=C3C2=O)O)C
SMILES	OpenEye OEToolkits	2.0.7	CC1=Cc2cc3c(c(c2C(=O)O1)O)C4(C(=C5C(=C(C4(CC3)O)O)C(=O)C6=C(C5=O)C(=O)C(=CC6=O)OC)O)O
Canonical SMILES	CACTVS	3.385	COC1=CC(=O)C2=C(C1=O)C(=O)C3=C(O)[C@]4(O)c5c(O)c6C(=O)OC(=Cc6cc5CC[C@]4(O)C(=C3C2=O)O)C
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC1=Cc2cc3c(c(c2C(=O)O1)O)[C@]4(C(=C5C(=C([C@]4(CC3)O)O)C(=O)C6=C(C5=O)C(=O)C(=CC6=O)OC)O)O
InChI	InChI	1.03	InChI=1S/C27H18O12/c1-8-5-10-6-9-3-4-26(36)23(33)16-17(24(34)27(26,37)18(9)22(32)13(10)25(35)39-8)21(31)15-14(20(16)30)11(28)7-12(38-2)19(15)29/h5-7,32-34,36-37H,3-4H2,1-2H3/t26-,27+/m0/s1
InChIKey	InChI	1.03	RIDFNHJMBSRPNA-RRPNLBNLSA-N

Related Resource References

Resource Name	Reference
PubChem	153274304

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.