(Q27133370)

daunorubicin cation (English)

7 October 2016

chemical formula

C₂₇H₃₀NO₁₀⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)[NH3+])O

1 reference

daunorubicin cation (English)

7 October 2016

isomeric SMILES

C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)[NH3+])O

1 reference

daunorubicin cation (English)

InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,14-,16-,17-,22+,27-/m0/s1

7 October 2016

Identifiers

InChI

1 reference

daunorubicin cation (English)

STQGQHZAVUOBTE-VGBVRHCVSA-O

7 October 2016

InChIKey

2 references

daunorubicin cation (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(1S,3S)-3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl 3-ammonio-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside (English)

7 October 2016

1 reference