CHEBI:200914 - Bacteriohopanepentol ether

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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 Bacteriohopanepentol ether
ChEBI ID CHEBI:200914
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C41H73NO9
Net Charge 0
Average Mass 724.033
Monoisotopic Mass 723.52853
InChI InChI=1S/C41H73NO9/c1-22(19-25(44)31(46)32(47)26(45)20-51-35-30(42)33(48)34(49)41(35,50)21-43)23-11-16-37(4)24(23)12-17-39(6)28(37)9-10-29-38(5)15-8-14-36(2,3)27(38)13-18-40(29,39)7/h22-35,43-50H,8-21,42H2,1-7H3/t22?,23-,24+,25?,26?,27-,28-,29+,30?,31?,32?,33?,34?,35?,37+,38+,39-,40-,41?/m1/s1
InChIKey XEANNUUZOVZDTG-RKHQQARHSA-N
SMILES O(C1C(O)(C(O)C(C1N)O)CO)CC(O)C(O)C(O)C(O)CC([C@@H]2[C@H]3[C@]([C@@H]4[C@@]([C@]5([C@H]([C@@]6([C@@H](C(CCC6)(C)C)CC5)C)CC4)C)(C)CC3)(C)CC2)C
Metabolite of Species Details
Azotobacter vinelandii (NCBI:txid354) See: DOI
ChEBI Ontology
Outgoing Bacteriohopanepentol ether (CHEBI:200914) is a hopanoid (CHEBI:51963)
IUPAC Name
7-[(3R,3aS,5aR,5bR,7aR,11aS,11bS,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]-1-[5-amino-2,3,4-trihydroxy-2-(hydroxymethyl)cyclopentyl]oxyoctane-2,3,4,5-tetrol
Manual Xref Database
78445462 ChemSpider
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