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CHEBI:168926 - Mangicrocin

ChEBI IDCHEBI:168926
ChEBI NameMangicrocin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H50O19
Net Charge0
Average Mass894.876
Monoisotopic Mass894.29463
SMILESC/C(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(/C)OC(=O)CC1OC(c2c(O)cc3oc4cc(O)c(O)cc4c(=O)c3c2O)C(O)C(O)C1O)C(=O)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C45H50O19/c1-20(11-7-13-22(3)44(59)64-45-42(58)40(56)37(53)31(19-46)63-45)9-5-6-10-21(2)12-8-14-23(4)60-32(50)18-30-36(52)39(55)41(57)43(62-30)33-27(49)17-29-34(38(33)54)35(51)24-15-25(47)26(48)16-28(24)61-29/h5-17,30-31,36-37,39-43,45-49,52-58H,18-19H2,1-4H3/b6-5+,11-7+,12-8-,20-9+,21-10+,22-13-,23-14+
InChIKeyAGKNAOPKRCPHOJ-DFVWWCASSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Mangicrocin (CHEBI:168926) is a diterpenoid (CHEBI:23849)
IUPAC Name 
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2Z,4E,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-[2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]acetyl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoate
Manual XrefsDatabases
HMDB0034055HMDB