(Q105160184)

English

Calenduloside G methyl ester

group of stereoisomers with the chemical formula C₄₃H₆₈O₁₄

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Statements

instance of

group of stereoisomers

0 references

subclass of

oleanane triterpenoid

1 reference

inferred from

oleanane triterpenoid

mass

808.460906856 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₃H₆₈O₁₄

0 references

canonical SMILES

O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(=O)OC)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC4(C)C3(C)CC1

0 references

found in taxon

Calendula officinalis

1 reference

stated in

Structures of calendulosides G and H from the roots of Calendula officinalis

Identifiers

InChI

InChI=1S/C43H68O14/c1-38(2)15-17-43(37(51)52)18-16-41(6)21(22(43)19-38)9-10-25-40(5)13-12-26(39(3,4)24(40)11-14-42(25,41)7)55-36-31(49)32(30(48)33(57-36)34(50)53-8)56-35-29(47)28(46)27(45)23(20-44)54-35/h9,22-33,35-36,44-49H,10-20H2,1-8H3,(H,51,52)

0 references

InChIKey

LZWQMJKDWBMYDJ-UHFFFAOYSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

LZWQMJKDWBMYDJ-UHFFFAOYSA-N

ChEBI ID

171734

mapping relation type

exact match

2 references

stated in

ChEBI release 2022-06-13

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C43H68O14/c1-38(2)15-17-43(37(51)52)18-16-41(6)21(22(43)19-38)9-10-25-40(5)13-12-26(39(3,4)24(40)11-14-42(25,41)7)55-36-31(49)32(30(48)33(57-36)34(50)53-8)56-35-29(47)28(46)27(45)23(20-44)54-35/h9,22-33,35-36,44-49H,10-20H2,1-8H3,(H,51,52)

1 reference

Human Metabolome Database ID

HMDB0041018

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

LZWQMJKDWBMYDJ-UHFFFAOYSA-N

(Q105160184)

Calenduloside G methyl ester

Statements

Identifiers

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