(Q105172931)

English

1-O-[(E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] 3-O-[(1R,4R,9R,10S,13R,15R)-5,5,9-trimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanedioate

chemical compound

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instance of

type of chemical entity

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subclass of

1-O-[5-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enyl] 3-O-(5,5,9-trimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) propanedioate

1 reference

based on heuristic

inferred from SMILES

mass

646.496110592 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₃H₆₆O₄

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canonical SMILES

O=C(OCC=C(C)CCC1C(=C)CCC2C(C)(C)CCCC12C)CC(=O)OC3C(=C)C4CCC5C6(C)CCCC(C)(C)C6CCC35C4

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isomeric SMILES

C=C1[C@@H]2CC[C@H]3[C@]4(C)CCCC(C)(C)[C@H]4CC[C@]3(C2)[C@@H]1OC(=O)CC(=O)OC/C=C(\C)CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C

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found in taxon

Nardia succulenta

1 reference

stated in

Diterpene malonates and other terpenes from Nardia succulenta and N. scalaris

Identifiers

InChI

InChI=1S/C43H66O4/c1-28(12-15-32-29(2)13-16-33-39(4,5)20-10-22-41(32,33)8)19-25-46-36(44)26-37(45)47-38-30(3)31-14-17-35-42(9)23-11-21-40(6,7)34(42)18-24-43(35,38)27-31/h19,31-35,38H,2-3,10-18,20-27H2,1,4-9H3/b28-19+/t31-,32-,33-,34-,35+,38-,41+,42-,43-/m1/s1

0 references

InChIKey

MVCQNWZGEMLNNR-RYRGWUOESA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

MVCQNWZGEMLNNR-RYRGWUOESA-N

(Q105172931)

1-O-[(E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] 3-O-[(1R,4R,9R,10S,13R,15R)-5,5,9-trimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanedioate

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Identifiers

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