CHEBI:168996 - Pelargonidin 3-O-[2-O-(beta-D-xylopyranosyl)-6-O-(methyl-malonyl)-bata-D-galactopyranoside]

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ChEBI Name Pelargonidin 3-O-[2-O-(beta-D-xylopyranosyl)-6-O-(methyl-malonyl)-bata-D-galactopyranoside]
ChEBI ID CHEBI:168996
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H33O17
Net Charge +1
Average Mass 665.576
Monoisotopic Mass 665.17123
InChI InChI=1S/C30H32O17/c1-41-21(35)9-22(36)42-11-20-24(38)25(39)28(47-29-26(40)23(37)17(34)10-43-29)30(46-20)45-19-8-15-16(33)6-14(32)7-18(15)44-27(19)12-2-4-13(31)5-3-12/h2-8,17,20,23-26,28-30,34,37-40H,9-11H2,1H3,(H2-,31,32,33)/p+1/t17-,20?,23+,24+,25+,26?,28?,29+,30-/m1/s1
InChIKey UESAMCVFZZGZKM-LFNNJCHOSA-O
SMILES O(C1[C@@H](O)[C@@H](O)C(O[C@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC(=O)CC(OC)=O)[C@@H]5OC[C@@H](O)[C@H](O)C5O
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 Pelargonidin 3-O-[2-O-(beta-D-xylopyranosyl)-6-O-(methyl-malonyl)-bata-D-galactopyranoside] (CHEBI:168996) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name
3-O-[[(3R,4S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl] 1-O-methyl propanedioate
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