(Q105280056)

English

(3aS,4S,5R,6S,10R,11aR)-5-(acetyloxy)-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3aH,4H,5H,10H,11H,11aH-cyclodeca[b]furan-4-yl 3-methylbutanoate

chemical compound

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Statements

instance of

type of chemical entity

0 references

1 reference

422.19406792 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(3aS,4S,5R,6R,8Z,10R,11aR)-5-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 3-methylbutanoate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(3aR,4S,5R,6R,8Z,10R,11aR)-5-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 3-methylbutanoate

1 reference

based on heuristic

inferred from InChI

[(3aS,4S,5R,6S,10R,11aR)-5-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 3-methylbutanoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₂H₃₀O₈

0 references

canonical SMILES

O=C1OC2CC(C=CC(=O)C(O)(C)C(OC(=O)C)C(OC(=O)CC(C)C)C2C1=C)C

0 references

isomeric SMILES

C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@@H]12

0 references

found in taxon

Neurolaena lobata

9 references

stated in

Chemical constituents of tropical plants. 11. Stereostructures of neurolenins A and B, novel germacranolide sesquiterpenes from Neurolaena lobata (L.) R.Br

stated in

Chemical constituents of tropical plants. 11. Stereostructures of neurolenins A and B, novel germacranolide sesquiterpenes from Neurolaena lobata (L.) R.Br

stated in

Quantification of sesquiterpene lactones in leaves ofNeurolaena lobata

stated in

Panama Flora. II. New Sesquiterpene Lactones From Neurolaena lobata

stated in

Sesquiterpene lactones in Neurolaena lobata from Costa Rica

stated in

Variability of sesquiterpene lactones in Neurolaena lobata of different origin

stated in

Antiplasmodial activities and cytotoxic effects of aqueous extracts and sesquiterpene lactones from Neurolaena lobata

stated in

Antiprotozoal activity of Neurolaena lobata

stated in

Sesquiterpene lactones from Neurolaena lobata

Neurolaena oaxacana

2 references

stated in

Sesquiterpene lactones from Neurolaena lobata

stated in

Sesquiterpene lactones from neurolaena oaxacana

Identifiers

InChI

InChI=1S/C22H30O8/c1-11(2)9-17(25)30-19-18-13(4)21(26)29-15(18)10-12(3)7-8-16(24)22(6,27)20(19)28-14(5)23/h7-8,11-12,15,18-20,27H,4,9-10H2,1-3,5-6H3/b8-7-/t12-,15+,18-,19-,20+,22+/m0/s1

0 references

InChIKey

UVRIFAYGSSDVER-MBZNIOTRSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

UVRIFAYGSSDVER-MBZNIOTRSA-N

ChEBI ID

66621

mapping relation type

exact match

2 references

stated in

ChEBI release 2021-03-01

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C22H30O8/c1-11(2)9-17(25)30-19-18-13(4)21(26)29-15(18)10-12(3)7-8-16(24)22(6,27)20(19)28-14(5)23/h7-8,11-12,15,18-20,27H,4,9-10H2,1-3,5-6H3/b8-7-/t12-,15+,18-,19-,20+,22+/m0/s1

1 reference

1 reference

http://www.lipidmaps.org/rest/compound/lm_id/LM/all/download

retrieved

15 April 2024

InChIKey

UVRIFAYGSSDVER-MBZNIOTRSA-N

based on heuristic

InChIKey match

(Q105280056)

(3aS,4S,5R,6S,10R,11aR)-5-(acetyloxy)-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3aH,4H,5H,10H,11H,11aH-cyclodeca[b]furan-4-yl 3-methylbutanoate

Statements

Identifiers

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