CHEBI:173127 - 16-Oxolycoclavanol

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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 16-Oxolycoclavanol
ChEBI ID CHEBI:173127
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H48O4
Net Charge 0
Average Mass 472.710
Monoisotopic Mass 472.35526
InChI InChI=1S/C30H48O4/c1-26(2)23(33)10-13-28(4)19-7-8-21-27(3,16-18(19)15-20(32)25(26)28)12-9-22-29(21,5)14-11-24(34)30(22,6)17-31/h15,19,21-25,31,33-34H,7-14,16-17H2,1-6H3/t19-,21?,22?,23+,24+,25-,27-,28+,29+,30+/m0/s1
InChIKey QLFHDTVFRVKLCZ-HXYVPTRYSA-N
SMILES O[C@H]1[C@@](C2[C@@](C3[C@@](CC2)(CC=4[C@@]([C@@]5([C@](C([C@H](O)CC5)(C)C)(C(=O)C4)[H])C)(CC3)[H])C)(CC1)C)(CO)C
Metabolite of Species Details
Rattus norvegicus (NCBI:txid10116) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing 16-Oxolycoclavanol (CHEBI:173127) is a triterpenoid (CHEBI:36615)
IUPAC Name
(1S,6R,8R,11R,12S,16R,19R,20S)-8,19-dihydroxy-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one
Manual Xref Database
24846860 ChemSpider
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