CHEBI:182845 - Humilin B

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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 Humilin B
ChEBI ID CHEBI:182845
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H40O10
Net Charge 0
Average Mass 572.651
Monoisotopic Mass 572.26215
InChI InChI=1S/C31H40O10/c1-15(2)23(34)40-25-27(3,4)18(12-20(32)37-7)29(6)17-8-10-28(5)19(31(17)26(41-31)30(25,36)24(29)35)13-21(33)39-22(28)16-9-11-38-14-16/h9,11,14-15,17-19,22,25-26,36H,8,10,12-13H2,1-7H3/t17?,18-,19?,22-,25-,26+,28+,29+,30-,31+/m0/s1
InChIKey LOOFGUAWTZPQEG-BWSSPMROSA-N
SMILES O1[C@@]23C([C@@]4([C@H](C([C@H](OC(=O)C(C)C)[C@](O)([C@@]12[H])C4=O)(C)C)CC(OC)=O)C)CC[C@@]5(C3CC(O[C@H]5C=6C=COC6)=O)C
ChEBI Ontology
Outgoing Humilin B (CHEBI:182845) is a limonoid (CHEBI:39434)
IUPAC Name
[(1S,2R,4S,9R,10R,14S,15S,17S)-9-(uran-3-yl)-1-hydroxy-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate
Manual Xref Database
22913861 ChemSpider
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