(Q110184190)

English

Isomorellic acid

group of stereoisomers with the chemical formula C₃₃H₃₆O₈

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

560.241018112 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₃H₃₆O₈

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canonical SMILES

O=C(O)C(=CCC12OC(C)(C)C3CC(C=C4C(=O)C5=C(O)C=6C=CC(OC6C(=C5OC431)CC=C(C)C)(C)C)C2=O)C

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isomeric SMILES

CC(C)=CCc1c2c(c(O)c3c1OC14C(=CC5CC1C(C)(C)OC4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)/b17-10-

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InChIKey

COVMVPHACFXMAX-YVLHZVERSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

COVMVPHACFXMAX-YVLHZVERSA-N

ChEBI ID

176053

mapping relation type

exact match

2 references

stated in

ChEBI release 2022-06-13

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)/b17-10-

1 reference

Human Metabolome Database ID

HMDB0030734

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

COVMVPHACFXMAX-YVLHZVERSA-N

(Q110184190)

Isomorellic acid

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Identifiers

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