CHEBI:181919 - (3S,4S,5S,10S,13R)-4,10,13-Trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

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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 (3S,4S,5S,10S,13R)-4,10,13-Trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
ChEBI ID CHEBI:181919
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H46O
Net Charge 0
Average Mass 398.675
Monoisotopic Mass 398.35487
InChI InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3/t19-,20+,22?,23+,24?,26+,27-,28+/m1/s1
InChIKey FOUJWBXBKVVHCJ-LVELUJLUSA-N
SMILES O[C@@H]1[C@H]([C@]2([C@@](C3=C(C4[C@@](C(CC4)[C@@H](CCC=C(C)C)C)(CC3)C)CC2)(CC1)C)[H])C
ChEBI Ontology
Outgoing (3S,4S,5S,10S,13R)-4,10,13-Trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CHEBI:181919) is a cholestanoid (CHEBI:50401)
IUPAC Name
(3S,4S,5S,10S,13R)-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Manual Xref Database
C05103 KEGG COMPOUND
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