CHEBI:168105 - 9,11alpha-epoxy-6alpha-acetoxy-cholest-7-en-3beta,5alpha,19-triol

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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 9,11alpha-epoxy-6alpha-acetoxy-cholest-7-en-3beta,5alpha,19-triol
ChEBI ID CHEBI:168105
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H46O6
Net Charge 0
Average Mass 490.681
Monoisotopic Mass 490.32944
InChI InChI=1S/C29H46O6/c1-17(2)7-6-8-18(3)21-9-10-22-23-13-24(34-19(4)31)28(33)14-20(32)11-12-27(28,16-30)29(23)25(35-29)15-26(21,22)5/h13,17-18,20-22,24-25,30,32-33H,6-12,14-16H2,1-5H3/t18-,20+,21-,22+,24+,25-,26-,27-,28+,29+/m1/s1
InChIKey HDUDIWVTPSZRBL-HRNUATCOSA-N
SMILES O1[C@]23[C@]1(C[C@]4([C@](C2=C[C@H](OC(=O)C)[C@]5(O)[C@@]3(CC[C@H](O)C5)CO)(CC[C@@]4([C@@H](CCCC(C)C)C)[H])[H])C)[H]
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 9,11alpha-epoxy-6alpha-acetoxy-cholest-7-en-3beta,5alpha,19-triol (CHEBI:168105) is a cholestanoid (CHEBI:50401)
IUPAC Name
[(1R,2R,5S,7R,8S,11R,14R,15R,17R)-5,7-dihydroxy-2-(hydroxymethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-8-yl] acetate
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LMST01010293 LIPID MAPS
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