(1R,3S)-3-(adamantan-1-yl)-1-(ammoniomethyl)-3,4-dihydroisochromene-5,6-diol(1+) (Q27133014)

A 77636 cation (English)

7 October 2016

chemical formula

C₂₀H₂₈NO₃⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

C1C2CC3CC1CC(C2)(C3)C4CC5=C(C=CC(=C5O)O)C(O4)C[NH3+]

1 reference

A 77636 cation (English)

7 October 2016

isomeric SMILES

C1[C@H](O[C@H](C2=C1C(=C(C=C2)O)O)C[NH3+])C34CC5CC(C3)CC(C5)C4

1 reference

A 77636 cation (English)

InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/p+1/t11?,12?,13?,17-,18-,20?/m0/s1

7 October 2016

Identifiers

InChI

1 reference

A 77636 cation (English)

QLJOSZATCBCBDR-DFKUFRTHSA-O

7 October 2016

InChIKey

2 references

A 77636 cation (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(1R,3S)-3-(adamantan-1-yl)-1-(ammoniomethyl)-3,4-dihydroisochromene-5,6-diol(1+) (English)

7 October 2016

2 references

A 77636 cation (English)

matched by identifier from

7 October 2016

InChIKey

QLJOSZATCBCBDR-DFKUFRTHSA-O

ChEBI ID

64079

mapping relation type

2 references

(1R,3S)-3-(adamantan-1-yl)-1-(ammoniomethyl)-3,4-dihydroisochromene-5,6-diol(1+) (English)