Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 22:32:55 UTC
Update Date2022-08-31 06:22:43 UTC
Metabolite IDMMDBc0004625
Metabolite Identification
Common NameBacteriohopanepentol ether
DescriptionBacteriohopanepentol ether belongs to the class of organic compounds known as bacteriohopanoids. These are bacterial terpenoids structurally characterized by a C30 skeleton, which is usually conjugated to a C5 (usually hydroxylated) unit linked by a carbon-carbon bond. Based on a literature review very few articles have been published on Bacteriohopanepentol ether.
Structure
SynonymsNot Available
Molecular FormulaC41H73NO9
Average Mass724.033
Monoisotopic Mass723.528532935
IUPAC Name1-{[5-amino-2,3,4-trihydroxy-2-(hydroxymethyl)cyclopentyl]oxy}-7-[(1R,2R,5S,6R,9S,10R,13S,14S,19R)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]octane-2,3,4,5-tetrol
Traditional Name1-{[5-amino-2,3,4-trihydroxy-2-(hydroxymethyl)cyclopentyl]oxy}-7-[(1R,2R,5S,6R,9S,10R,13S,14S,19R)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]octane-2,3,4,5-tetrol
CAS Registry NumberNot Available
SMILES
[H]C(C)(CC([H])(O)C([H])(O)C([H])(O)C([H])(O)COC1([H])C([H])(N)C([H])(O)C([H])(O)C1(O)CO)[C@@]1([H])CC[C@@]2(C)[C@@]1([H])CC[C@]1(C)[C@]2([H])CC[C@@]2([H])[C@@]3(C)CCCC(C)(C)[C@@]3([H])CC[C@@]12C
InChI Identifier
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
InChI KeyXEANNUUZOVZDTG-RKHQQARHSA-N