(Q76415754)

English

Lansiumarin B

chemical compound

In more languages

Statements

type of chemical entity

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2,6-dimethyloctane monoterpenoid

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370.141638424 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₁H₂₂O₆

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canonical SMILES

O=C1OC=2C(C=C1)=CC=3C=COC3C2OCC=C(C)CC=CC(OO)(C)C

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isomeric SMILES

C/C(=C\COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)/C/C=C/C(C)(C)OO

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Clausena lansium

2 references

Structures of Lansiumarin-A, -B, -C, Three New Furocoumarins from Clausena lansium.

Structures of Lansiumarin-A, -B, -C, Three New Furocoumarins from Clausena lansium.

Identifiers

InChI=1S/C21H22O6/c1-14(5-4-10-21(2,3)27-23)8-11-25-20-18-16(9-12-24-18)13-15-6-7-17(22)26-19(15)20/h4,6-10,12-13,23H,5,11H2,1-3H3/b10-4+,14-8+

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NNZMYFZCHMIZMN-OVXNXNIRSA-N

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CAS Registry Number

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CAS (formerly Chemical Abstracts Service)

25 January 2022

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matched by identifier from

NNZMYFZCHMIZMN-OVXNXNIRSA-N

mapping relation type

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ChEBI release 2022-06-13

matched by identifier from

International Chemical Identifier

InChI=1S/C21H22O6/c1-14(5-4-10-21(2,3)27-23)8-11-25-20-18-16(9-12-24-18)13-15-6-7-17(22)26-19(15)20/h4,6-10,12-13,23H,5,11H2,1-3H3/b10-4+,14-8+

UniChem compound ID

1 reference

DSSTox substance ID

DTXSID501117041

1 reference

matched by identifier from

NNZMYFZCHMIZMN-OVXNXNIRSA-N

Human Metabolome Database ID

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

NNZMYFZCHMIZMN-OVXNXNIRSA-N

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

NNZMYFZCHMIZMN-OVXNXNIRSA-N

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