CHEBI:192235 - Spinacetin 3-gentiobioside

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Spinacetin 3-gentiobioside
ChEBI ID CHEBI:192235
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H34O18
Net Charge 0
Average Mass 670.573
Monoisotopic Mass 670.17451
InChI InChI=1S/C29H34O18/c1-41-12-5-9(3-4-10(12)31)25-27(20(36)16-13(44-25)6-11(32)26(42-2)19(16)35)47-29-24(40)22(38)18(34)15(46-29)8-43-28-23(39)21(37)17(33)14(7-30)45-28/h3-6,14-15,17-18,21-24,28-35,37-40H,7-8H2,1-2H3/t14?,15?,17-,18-,21+,22?,23?,24?,28-,29-/m1/s1
InChIKey ZZNVCZGRNCQHCQ-VGVXESMJSA-N
SMILES O1C([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(OC)=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO
Metabolite of Species Details
Marine plankton environmental sample (NCBI:txid632957) Found in endometabolome (MTBLS:000125). See: MetaboLights Study
ChEBI Ontology
Outgoing Spinacetin 3-gentiobioside (CHEBI:192235) is a flavonoids (CHEBI:72544)
Spinacetin 3-gentiobioside (CHEBI:192235) is a glycoside (CHEBI:24400)
IUPAC Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-[(2R,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Manual Xrefs Databases
24845498 ChemSpider
LMPK12112901 LIPID MAPS
View more database links