CHEBI:188314 - Cyanidin 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 Cyanidin 3-(6''-malonylsambubioside)
ChEBI ID CHEBI:188314
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H31O18
Net Charge +1
Average Mass 667.548
Monoisotopic Mass 667.15049
InChI InChI=1S/C29H30O18/c30-11-4-14(32)12-6-18(26(44-17(12)5-11)10-1-2-13(31)15(33)3-10)45-29-27(47-28-25(41)22(38)16(34)8-43-28)24(40)23(39)19(46-29)9-42-21(37)7-20(35)36/h1-6,16,19,22-25,27-29,34,38-41H,7-9H2,(H4-,30,31,32,33,35,36)/p+1/t16-,19?,22?,23-,24?,25-,27?,28+,29-/m1/s1
InChIKey UHWGTKOMYAVSDE-PGPWQGOTSA-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=C4)COC(=O)CC(O)=O)[C@@H]5OC[C@@H](O)C(O)[C@H]5O
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
ChEBI Ontology
Outgoing Cyanidin 3-(6''-malonylsambubioside) (CHEBI:188314) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name
3-[[(3S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-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
24842239 ChemSpider
LMPK12010192 LIPID MAPS
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