CHEBI:181765 - Solasodine base + 2H, 1O, O-Hex-Hex-Hex-Pen

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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 Solasodine base + 2H, 1O, O-Hex-Hex-Hex-Pen
ChEBI ID CHEBI:181765
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C50H83NO22
Net Charge 0
Average Mass 1050.199
Monoisotopic Mass 1049.54067
InChI InChI=1S/C50H83NO22/c1-19-13-50(64)43(51-14-19)20(2)31-27(73-50)12-25-23-6-5-21-11-22(7-9-48(21,3)24(23)8-10-49(25,31)4)66-45-39(63)36(60)40(30(17-54)69-45)70-47-42(72-46-38(62)35(59)33(57)28(15-52)67-46)41(34(58)29(16-53)68-47)71-44-37(61)32(56)26(55)18-65-44/h19-47,51-64H,5-18H2,1-4H3
InChIKey RLEPKHOQRVRAFV-UHFFFAOYSA-N
SMILES O1C2C(C3(C(C4C(C5(C(CC4)CC(OC6OC(C(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC9OC(C(O)C(O)C9O)CO)CO)C(O)C6O)CO)CC5)C)CC3)C2)C)C(C%10NCC(CC1%10O)C)C
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via saponin )
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ChEBI Ontology
Outgoing Solasodine base + 2H, 1O, O-Hex-Hex-Hex-Pen (CHEBI:181765) is a steroid saponin (CHEBI:61655)
IUPAC Name
2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(22-hydroxy-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosan-7-yl)oxy]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol