CHEBI:205337 - Bacteriohop-6-enetetrol carbapseudopentose 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 Bacteriohop-6-enetetrol carbapseudopentose ether
ChEBI ID CHEBI:205337
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C41H71NO8
Net Charge 0
Average Mass 706.018
Monoisotopic Mass 705.51797
InChI InChI=1S/C41H71NO8/c1-23(9-10-26(44)32(46)27(45)21-50-35-31(42)33(47)34(48)41(35,49)22-43)24-13-18-37(4)25(24)14-19-39(6)29(37)11-12-30-38(5)17-8-16-36(2,3)28(38)15-20-40(30,39)7/h15,20,23-35,43-49H,8-14,16-19,21-22,42H2,1-7H3/t23?,24-,25?,26-,27+,28?,29?,30?,31-,32-,33-,34+,35?,37+,38+,39-,40-,41+/m1/s1
InChIKey XHSSMWRWGCTRFX-WHFOOSDBSA-N
SMILES O(C1[C@@](O)([C@@H](O)[C@@H]([C@H]1N)O)CO)C[C@H](O)[C@H](O)[C@H](O)CCC([C@@H]2C3[C@](C4[C@@]([C@@]5(C=CC6C(CCC[C@@]6(C5CC4)C)(C)C)C)(C)CC3)(C)CC2)C
Metabolite of Species Details
Burkholderia cepacia (NCBI:txid292) See: DOI
ChEBI Ontology
Outgoing Bacteriohop-6-enetetrol carbapseudopentose ether (CHEBI:205337) is a hopanoid (CHEBI:51963)
IUPAC Name
(1S,2S,3R,4R)-5-[(2S,3R,4R)-7-[(3R,5aR,5bR,11aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxyoctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol
Manual Xref Database
78445146 ChemSpider
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