SN38 glucuronide carboxylate form (Q27108207)

SN38 glucuronide carboxylate form (English)

5 October 2016

chemical formula

C₂₈H₂₉N₂O₁₂⁻

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)OC5C(C(C(C(O5)C(=O)O)O)O)O

1 reference

SN38 glucuronide 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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

1 reference

SN38 glucuronide carboxylate form (English)

InChI=1S/C28H30N2O12/c1-3-12-13-7-11(41-26-22(34)20(32)21(33)23(42-26)25(36)37)5-6-17(13)29-19-14(12)9-30-18(19)8-16(15(10-31)24(30)35)28(40,4-2)27(38)39/h5-8,20-23,26,31-34,40H,3-4,9-10H2,1-2H3,(H,36,37)(H,38,39)/p-1/t20-,21-,22+,23-,26+,28-/m0/s1

5 October 2016

Identifiers

InChI

1 reference

SN38 glucuronide carboxylate form (English)

QTDOSXMJZIEEDG-CAYKMONMSA-M

5 October 2016

InChIKey

2 references

SN38 glucuronide carboxylate form (English)

5 October 2016

stated in

ChEBI release 2020-09-01

1 reference

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

5 October 2016

2 references

SN38 glucuronide carboxylate form (English)

matched by identifier from

5 October 2016

InChIKey

QTDOSXMJZIEEDG-CAYKMONMSA-M

ChEBI ID

8991

mapping relation type

2 references

SN38 glucuronide carboxylate form (English)

matched by identifier from

5 October 2016

International Chemical Identifier

InChI

InChI=1S/C28H30N2O12/c1-3-12-13-7-11(41-26-22(34)20(32)21(33)23(42-26)25(36)37)5-6-17(13)29-19-14(12)9-30-18(19)8-16(15(10-31)24(30)35)28(40,4-2)27(38)39/h5-8,20-23,26,31-34,40H,3-4,9-10H2,1-2H3,(H,36,37)(H,38,39)/p-1/t20-,21-,22+,23-,26+,28-/m0/s1

1 reference

1 reference

SN38 glucuronide carboxylate form (English)