CHEBI:169485 - Delphinidin 3-(6''-malonylsambubioside)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Delphinidin 3-(6''-malonylsambubioside)
ChEBI ID CHEBI:169485
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H31O19
Net Charge +1
Average Mass 683.547
Monoisotopic Mass 683.14541
InChI InChI=1S/C29H30O19/c30-10-3-12(31)11-5-17(26(45-16(11)4-10)9-1-13(32)21(38)14(33)2-9)46-29-27(48-28-25(42)22(39)15(34)7-44-28)24(41)23(40)18(47-29)8-43-20(37)6-19(35)36/h1-5,15,18,22-25,27-29,34,39-42H,6-8H2,(H5-,30,31,32,33,35,36,38)/p+1/t15-,18?,22?,23-,24?,25-,27?,28+,29-/m1/s1
InChIKey QYSFQBVCEXFFIK-LJNMZLHKSA-O
SMILES O(C1C(O)[C@H](O)C(O[C@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)COC(=O)CC(O)=O)[C@@H]5OC[C@@H](O)C(O)[C@H]5O
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing Delphinidin 3-(6''-malonylsambubioside) (CHEBI:169485) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name
3-[[(3S,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Manual Xrefs Databases
24842352 ChemSpider
LMPK12010305 LIPID MAPS
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