CHEBI:169790 - Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside]

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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 Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside]
ChEBI ID CHEBI:169790
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C47H78O16
Net Charge 0
Average Mass 899.125
Monoisotopic Mass 898.52899
InChI InChI=1S/C47H78O16/c1-7-24(22(2)3)9-8-23(4)28-12-13-29-27-11-10-25-18-26(14-16-46(25,5)30(27)15-17-47(28,29)6)58-44-41(38(55)35(52)32(20-49)60-44)63-45-42(39(56)36(53)33(21-50)61-45)62-43-40(57)37(54)34(51)31(19-48)59-43/h8-9,11,22-26,28-45,48-57H,7,10,12-21H2,1-6H3/b9-8+
InChIKey GKJMLOMZBLJNRX-CMDGGOBGSA-N
SMILES O(C1CC2C(C3C(C4C(C(CC4)C(C)/C=C/C(C(C)C)CC)(CC3)C)=CC2)(CC1)C)C5OC(C(O)C(O)C5OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)CO)CO)CO
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 Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside] (CHEBI:169790) has parent hydride stigmastane (CHEBI:26773)
Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside] (CHEBI:169790) is a steroid (CHEBI:35341)
IUPAC Name
2-[2-[2-[[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Manual Xref Database
HMDB0033887 HMDB
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