CHEBI:168252 - 11-acetoxy-3beta,6alpha-dihydroxy-24-methylene-9,11-seco-5alpha-cholesta-7,22E-dien-9-one.

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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 11-acetoxy-3beta,6alpha-dihydroxy-24-methylene-9,11-seco-5alpha-cholesta-7,22E-dien-9-one.
ChEBI ID CHEBI:168252
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H48O5
Net Charge 0
Average Mass 488.709
Monoisotopic Mass 488.35017
InChI InChI=1S/C30H48O5/c1-18(2)19(3)8-9-20(4)24-10-11-25(29(24,6)14-15-35-21(5)31)23-17-27(33)26-16-22(32)12-13-30(26,7)28(23)34/h17-18,20,22,24-27,32-33H,3,8-16H2,1-2,4-7H3/t20-,22+,24-,25+,26-,27+,29-,30+/m1/s1
InChIKey OXUORJYMAXIVJG-QWJARAQCSA-N
SMILES O[C@@H]1[C@@]2([C@@](C(=O)C([C@H]3[C@@]([C@](CC3)([C@@H](CCC(C(C)C)=C)C)[H])(CCOC(=O)C)C)=C1)(CC[C@H](O)C2)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 11-acetoxy-3beta,6alpha-dihydroxy-24-methylene-9,11-seco-5alpha-cholesta-7,22E-dien-9-one. (CHEBI:168252) is a ergostanoid (CHEBI:50403)
IUPAC Name
2-[(1R,2R,5R)-2-[(4S,4aS,6S,8aS)-4,6-dihydroxy-8a-methyl-1-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]-1-methyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]ethyl acetate
Manual Xrefs Databases
24625660 ChemSpider
LMST01031103 LIPID MAPS
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