CHEBI:186581 - Cyanidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-4-O-(6-O-(trans-caffeyl)-beta-D-glucopyranposyl)caffeyl)-beta-D-glucopyranoside]-5-O-[beta-D-glucopyranoside]

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ChEBI Name Cyanidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-4-O-(6-O-(trans-caffeyl)-beta-D-glucopyranposyl)caffeyl)-beta-D-glucopyranoside]-5-O-[beta-D-glucopyranoside]
ChEBI ID CHEBI:186581
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C72H79O40
Net Charge +1
Average Mass 1584.383
Monoisotopic Mass 1583.41421
InChI InChI=1S/C72H78O40/c73-22-44-52(85)57(90)62(95)69(107-44)104-41-20-31(75)19-40-32(41)21-43(66(102-40)30-7-10-34(77)37(80)18-30)106-72-67(112-71-65(98)60(93)55(88)47(110-71)25-100-51(84)14-6-29-2-9-35(78)42(17-29)105-70-63(96)58(91)53(86)45(23-74)108-70)61(94)56(89)48(111-72)26-101-50(83)13-5-28-3-11-39(38(81)16-28)103-68-64(97)59(92)54(87)46(109-68)24-99-49(82)12-4-27-1-8-33(76)36(79)15-27/h1-21,44-48,52-65,67-74,85-98H,22-26H2,(H6-,75,76,77,78,79,80,81,82,84)/p+1/b13-5+/t44?,45-,46?,47-,48?,52-,53-,54-,55+,56-,57+,58?,59+,60?,61+,62?,63?,64?,65?,67?,68-,69-,70-,71+,72-/m1/s1
InChIKey GCCDPPQEZBMKPT-UAOYNRFESA-O
SMILES O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=C3C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC(O)=C(O[C@@H]7OC([C@@H](O)[C@H](O)C7O)COC(=O)/C=C/C8=CC(O)=C(O)C=C8)C=C6)[C@@H]9O[C@@H]([C@H](O)C(O)C9O)COC(=O)/C=C/C%10=CC(O[C@@H]%11O[C@@H]([C@@H](O)C(O)C%11O)CO)=C(O)C=C%10
Metabolite of Species Details
Nitrosopumilus maritimus str. SCM1 (NCBI:txid436308) Found in cell culture (BTO:0000214). See: MetaboLights Study
ChEBI Ontology
Outgoing Cyanidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-4-O-(6-O-(trans-caffeyl)-beta-D-glucopyranposyl)caffeyl)-beta-D-glucopyranoside]-5-O-[beta-D-glucopyranoside] (CHEBI:186581) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name
[(3S,4S,6S)-6-[4-[(E)-3-[[(3S,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,5R,6R)-3,4,5-trihydroxy-6-[[(E)-3-[4-hydroxy-3-[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Manual Xrefs Databases
24842257 ChemSpider
LMPK12010210 LIPID MAPS
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