(Q104908637)

English

6-Oxostearic acid [(4aR)-2-oxo-3,6,7balpha-trimethyl-2,4,4abeta,5,6,7,7abeta,7b-octahydro-1H-cyclobut[e]inden]-6beta-ylmethyl ester

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

(3,6,7b-Trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl)methyl 6-oxooctadecanoate

1 reference

based on heuristic

inferred from SMILES

mass

514.402210208 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₃H₅₄O₄

0 references

canonical SMILES

O=C(OCC1(C)CC2CC(=C3C(=O)CC3(C)C2C1)C)CCCCC(=O)CCCCCCCCCCCC

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isomeric SMILES

CCCCCCCCCCCCC(=O)CCCCC(=O)OC[C@@]1(C)C[C@H]2[C@H](CC(C)=C3C(=O)C[C@@]32C)C1

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found in taxon

Lactarius violascens

1 reference

stated in

New protoilludane sesquiterpenes from Lactarius violascens

Identifiers

InChI

InChI=1S/C33H54O4/c1-5-6-7-8-9-10-11-12-13-14-17-27(34)18-15-16-19-30(36)37-24-32(3)21-26-20-25(2)31-29(35)23-33(31,4)28(26)22-32/h26,28H,5-24H2,1-4H3/t26-,28+,32-,33-/m1/s1

0 references

InChIKey

ABJMSVJRUNONJS-PJNNDAMTSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

ABJMSVJRUNONJS-PJNNDAMTSA-N

ChEBI ID

199095

mapping relation type

exact match

1 reference

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C33H54O4/c1-5-6-7-8-9-10-11-12-13-14-17-27(34)18-15-16-19-30(36)37-24-32(3)21-26-20-25(2)31-29(35)23-33(31,4)28(26)22-32/h26,28H,5-24H2,1-4H3/t26-,28+,32-,33-/m1/s1

1 reference

Natural Product Atlas ID

NPA001794

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

ABJMSVJRUNONJS-PJNNDAMTSA-N

(Q104908637)

6-Oxostearic acid [(4aR)-2-oxo-3,6,7balpha-trimethyl-2,4,4abeta,5,6,7,7abeta,7b-octahydro-1H-cyclobut[e]inden]-6beta-ylmethyl ester

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Identifiers

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