CHEBI:198738 - Homohopan-31-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 Homohopan-31-ol
ChEBI ID CHEBI:198738
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H54O
Net Charge 0
Average Mass 442.772
Monoisotopic Mass 442.41747
InChI InChI=1S/C31H54O/c1-21(14-20-32)22-11-17-28(4)23(22)12-18-30(6)25(28)9-10-26-29(5)16-8-15-27(2,3)24(29)13-19-31(26,30)7/h21-26,32H,8-20H2,1-7H3/t21?,22-,23+,24+,25-,26-,28+,29+,30-,31-/m1/s1
InChIKey HGMOWIBJGQXEIN-HDBRRRMTSA-N
SMILES OCCC([C@@H]1[C@H]2[C@]([C@@H]3[C@@]([C@]4([C@@H]([C@@]5([C@H](C(CCC5)(C)C)CC4)C)CC3)C)(C)CC2)(C)CC1)C
Metabolite of Species Details
Burkholderia cepacia (NCBI:txid292) See: DOI
ChEBI Ontology
Outgoing Homohopan-31-ol (CHEBI:198738) is a hopanoid (CHEBI:51963)
IUPAC Name
3-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]butan-1-ol
Manual Xref Database
78436398 ChemSpider
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