SN-38 carboxylate form (Q27108205)

SN-38 carboxylate form (English)

5 October 2016

chemical formula

C₂₂H₂₁N₂O₆⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC(=C(C4=O)CO)C(CC)(C(=O)[O-])O)O

1 reference

SN-38 carboxylate form (English)

5 October 2016

isomeric SMILES

CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC(=C(C4=O)CO)[C@@](CC)(C(=O)[O-])O)O

1 reference

SN-38 carboxylate form (English)

InChI=1S/C22H22N2O6/c1-3-12-13-7-11(26)5-6-17(13)23-19-14(12)9-24-18(19)8-16(15(10-25)20(24)27)22(30,4-2)21(28)29/h5-8,25-26,30H,3-4,9-10H2,1-2H3,(H,28,29)/p-1/t22-/m0/s1

5 October 2016

Identifiers

InChI

1 reference

SN-38 carboxylate form (English)

IRKZFHZUIBLGKU-QFIPXVFZSA-M

5 October 2016

InChIKey

2 references

SN-38 carboxylate form (English)

5 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(2S)-2-[12-Ethyl-2-hydroxy-8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoate (English)

5 October 2016

2 references

SN-38 carboxylate form (English)

matched by identifier from

5 October 2016

InChIKey

IRKZFHZUIBLGKU-QFIPXVFZSA-M

102505011

1 reference

matched by identifier from

InChIKey

IRKZFHZUIBLGKU-QFIPXVFZSA-M

ChEBI ID

8989

mapping relation type

2 references

SN-38 carboxylate form (English)

matched by identifier from

5 October 2016

International Chemical Identifier

InChI

InChI=1S/C22H22N2O6/c1-3-12-13-7-11(26)5-6-17(13)23-19-14(12)9-24-18(19)8-16(15(10-25)20(24)27)22(30,4-2)21(28)29/h5-8,25-26,30H,3-4,9-10H2,1-2H3,(H,28,29)/p-1/t22-/m0/s1

1 reference

1 reference

SN-38 carboxylate form (English)