rubratoxin acid A

Formula: C27H34O11
Molecular weight: 534.60
Smiles: CCCCCCC(C1C(C2=C(CC(CC(=C1C(=O)O)C(=O)O)C(C3CC=CC(=O)C3)O)C(=O)OC2=O)O)O

Download

rubratoxin acid A

Names

Structural Information

Physico-chemical Properties

ADME

Toxicity

Medical Chemistry

Fungi

Mycotoxin name: rubratoxin acid A
First synonym: None
Synonyms: Rubratoxin acid A,(4S,5S,6Z,9S)-4-hydroxy-5-((1S)-1-hydroxyheptyl)-9-((R)-hydroxy-((1S)-5-oxocyclohex-3-en-1-yl)methyl)-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona(c)furan-6,7-dicarboxylic acid,(4S,5S,6Z,9S)-4-hydroxy-5-[(1S)-1-hydroxyheptyl]-9-[(R)-hydroxy-[(1S)-5-oxocyclohex-3-en-1-yl]methyl]-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid,(4S,5S,9S)-4-Hydroxy-9-((R)-hydroxy((1S)-5-oxocyclohex-3-en-1-yl)methyl)-5-((1S)-1-hydroxyheptyl)-1,3-dioxo-1H,3H,4H,5H,8H,9H,10H-cyclonona(c)furan-6,7-dicarboxylate,(4S,5S,9S)-4-Hydroxy-9-[(R)-hydroxy[(1S)-5-oxocyclohex-3-en-1-yl]methyl]-5-[(1S)-1-hydroxyheptyl]-1,3-dioxo-1H,3H,4H,5H,8H,9H,10H-cyclonona[c]furan-6,7-dicarboxylate,CHEBI:225776,(4S,5S,6Z,9S)-4-hydroxy-5-[(1S)-1-hydroxyheptyl]-9-[(R)-hydroxy-[(1S)-5-oxocyclohex-3-en-1-yl]methyl]-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]uran-6,7-dicarboxylic acid

Smiles: CCCCCCC(C1C(C2=C(CC(CC(=C1C(=O)O)C(=O)O)C(C3CC=CC(=O)C3)O)C(=O)OC2=O)O)O
Isomeric smiles: CCCCCC[C@@H]([C@H]/1[C@@H](C2=C(C[C@H](C/C(=C1/C(=O)O)/C(=O)O)[C@H]([C@H]3CC=CC(=O)C3)O)C(=O)OC2=O)O)O
Inchi: InChI=1S/C27H34O11/c1-2-3-4-5-9-18(29)21-19(25(34)35)16(24(32)33)11-14(22(30)13-7-6-8-15(28)10-13)12-17-20(23(21)31)27(37)38-26(17)36/h6,8,13-14,18,21-23,29-31H,2-5,7,9-12H2,1H3,(H,32,33)(H,34,35)/b19-16-/t13-,14-,18-,21+,22-,23+/m0/s1
Inchikey: LZANHLRQWLRERF-VRDPEMQLSA-N

Select an endpoint:

Endpoint	Tool	QSAR ID	Value	Unit	Comments	Reference

Select an endpoint:

Category	Endpoint	Tool	QSAR ID	Value	Unit	Comments	Reference

Select an endpoint:

Category	Sub category	Endpoint	Tool	QSAR ID	Value	Unit	Comments	Reference

Select an endpoint:

Endpoint	Tool	Value	Unit	Comments	Reference