CHEBI:169002 - Schleicherastatin 5

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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 Schleicherastatin 5
ChEBI ID CHEBI:169002
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H48O3
Net Charge 0
Average Mass 444.700
Monoisotopic Mass 444.36035
InChI InChI=1S/C29H48O3/c1-7-19(17(2)3)14-25(31)18(4)22-8-9-23-27-24(11-13-29(22,23)6)28(5)12-10-21(30)15-20(28)16-26(27)32/h16-19,21-25,27,30-31H,7-15H2,1-6H3/t18-,19+,21-,22+,23-,24-,25+,27-,28-,29+/m0/s1
InChIKey XWLHFTUCQDCSTJ-PNGDTKJZSA-N
SMILES O=C1[C@]2([C@]3([C@@]([C@](CC3)([C@@H]([C@H](O)C[C@H](C(C)C)CC)C)[H])(CC[C@@]2([C@@]4(C(=C1)C[C@@H](O)CC4)C)[H])C)[H])[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 Schleicherastatin 5 (CHEBI:169002) has parent hydride stigmastane (CHEBI:26773)
Schleicherastatin 5 (CHEBI:169002) is a steroid (CHEBI:35341)
IUPAC Name
(3S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
Manual Xref Database
9972239 ChemSpider
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