CHEBI:192891 - Sexangularetin 3-sophoroside

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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 Sexangularetin 3-sophoroside
ChEBI ID CHEBI:192891
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H32O17
Net Charge 0
Average Mass 640.547
Monoisotopic Mass 640.16395
InChI InChI=1S/C28H32O17/c1-40-23-12(33)6-11(32)15-18(36)25(22(43-24(15)23)9-2-4-10(31)5-3-9)44-28-26(20(38)17(35)14(8-30)42-28)45-27-21(39)19(37)16(34)13(7-29)41-27/h2-6,13-14,16-17,19-21,26-35,37-39H,7-8H2,1H3/t13?,14?,16-,17-,19?,20?,21-,26?,27+,28+/m1/s1
InChIKey MFWGLPLRRMATKY-NZMIIWMXSA-N
SMILES O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3OC)C4=CC=C(O)C=C4)CO)[C@@H]5OC([C@@H](O)C(O)[C@H]5O)CO
Metabolite of Species Details
Cryptomeria (NCBI:txid3368) Found in needle (BTO:0000917). of strain Cryptomeria fortunei Hooibrenk See: MetaboLights Study
ChEBI Ontology
Outgoing Sexangularetin 3-sophoroside (CHEBI:192891) is a flavonoids (CHEBI:72544)
Sexangularetin 3-sophoroside (CHEBI:192891) is a glycoside (CHEBI:24400)
IUPAC Name
3-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-methoxychromen-4-one
Manual Xrefs Databases
24845652 ChemSpider
LMPK12113108 LIPID MAPS
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