CHEBI:201633 - 11-Oacetyl-NGA0187

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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-Oacetyl-NGA0187
ChEBI ID CHEBI:201633
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H50O7
Net Charge 0
Average Mass 546.745
Monoisotopic Mass 546.35565
InChI InChI=1S/C32H50O7/c1-16(2)17(3)9-10-18(4)27-24(38-19(5)33)14-22-26-28(25(39-20(6)34)15-32(22,27)8)31(7)12-11-21(35)13-23(31)29(36)30(26)37/h9-10,16-18,21-28,30,35,37H,11-15H2,1-8H3/b10-9+/t17-,18+,21-,22-,23+,24-,25-,26-,27-,28-,30+,31-,32-/m0/s1
InChIKey RGLFIQOXXMIOAC-LHBLEUNKSA-N
SMILES O=C1[C@H](O)[C@@H]2[C@H]([C@@H](OC(=O)C)C[C@]3([C@H]2C[C@H](OC(=O)C)[C@@H]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)[C@@]4([C@@H]1C[C@@H](O)CC4)C
Metabolite of Species Details
Penicilliumspecies GD6 (NCBI:txid1429582) See: DOI
ChEBI Ontology
Outgoing 11-Oacetyl-NGA0187 (CHEBI:201633) is a ergostanoid (CHEBI:50403)
IUPAC Name
[(3S,5S,7R,8S,9S,10R,11S,13S,14S,16S,17R)-11-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,7-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
Manual Xref Database
34981573 ChemSpider
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