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(Q104398642)
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English
Pelargonidin 3-sophoroside 5-glucoside
group of stereoisomers with the chemical formula C₃₃H₄₁O₂₀⁺
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Statements
instance of
group of stereoisomers
0 references
subclass of
flavylium compound
1 reference
inferred from
flavylium compound
mass
757.21857013209
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₃₃H₄₁O₂₀⁺
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
OC=1C=CC(=CC1)C2=[O+]C=3C=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C3C=C2OC5OC(CO)C(O)C(O)C5OC6OC(CO)C(O)C(O)C6O
0 references
found in taxon
Ipomoea nil
2 references
stated in
Acylated pelargonidin glycosides in the red-purple flowers of Pharbitis nil
stated in
A Novel Acylated Pelargonidin 3-Sophoroside-5-glucoside from Greyish-Purple Flowers of the Japanese Morning Glory
sweet potato
1 reference
stated in
Probing anthocyanin profiles in purple sweet potato cell line (Ipomoea batatas L. Cv. Ayamurasaki) by high-performance liquid chromatography and electrospray ionization tandem mass spectrometry.
Identifiers
InChI
InChI=1S/C33H40O20/c34-8-18-21(39)24(42)27(45)31(50-18)48-16-6-13(38)5-15-14(16)7-17(29(47-15)11-1-3-12(37)4-2-11)49-33-30(26(44)23(41)20(10-36)52-33)53-32-28(46)25(43)22(40)19(9-35)51-32/h1-7,18-28,30-36,39-46H,8-10H2,(H-,37,38)/p+1
0 references
InChIKey
XPMFXZDODDEKIK-UHFFFAOYSA-O
0 references
PubChem CID
74976872
2 references
stated in
PubChem
retrieved
26 December 2021
inferred from
InChIKey
matched by identifier from
InChIKey
InChIKey
XPMFXZDODDEKIK-UHFFFAOYSA-O
ChEBI ID
176307
mapping relation type
exact match
2 references
stated in
ChEBI release 2022-06-13
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C33H40O20/c34-8-18-21(39)24(42)27(45)31(50-18)48-16-6-13(38)5-15-14(16)7-17(29(47-15)11-1-3-12(37)4-2-11)49-33-30(26(44)23(41)20(10-36)52-33)53-32-28(46)25(43)22(40)19(9-35)51-32/h1-7,18-28,30-36,39-46H,8-10H2,(H-,37,38)/p+1
UniChem compound ID
32001707
1 reference
stated in
UniChem
Human Metabolome Database ID
HMDB0033687
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
XPMFXZDODDEKIK-UHFFFAOYSA-O
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