(Q27139150)

neopentalenolactone D (English)

7 October 2016

chemical formula

C₁₅H₁₉O₄⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC1C23CC(CC2C=C(C3CC(=O)O1)C(=O)[O-])(C)C

1 reference

neopentalenolactone D (English)

7 October 2016

isomeric SMILES

C[C@H]1[C@]23CC(C[C@H]2C=C([C@@H]3CC(=O)O1)C(=O)[O-])(C)C

1 reference

neopentalenolactone D (English)

InChI=1S/C15H20O4/c1-8-15-7-14(2,3)6-9(15)4-10(13(17)18)11(15)5-12(16)19-8/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9+,11-,15+/m0/s1

7 October 2016

Identifiers

InChI

1 reference

neopentalenolactone D (English)

ZMLAXRVFMBEJIF-GCTGHDABSA-M

7 October 2016

InChIKey

2 references

neopentalenolactone D (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(1S,4aR,6aS,9aR)-1,8,8-Trimethyl-3-oxo-4,4a,6a,7,8,9-hexahydro-3H-pentaleno[6a,1-c]pyran-5-carboxylate (English)

7 October 2016

2 references

neopentalenolactone D (English)

matched by identifier from

7 October 2016

InChIKey

ZMLAXRVFMBEJIF-GCTGHDABSA-M

ChEBI ID

70859

mapping relation type

2 references

neopentalenolactone D(1-) (English)