Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 08:52:09 UTC
Update Date2022-08-31 06:44:24 UTC
Metabolite IDMMDBc0018712
Metabolite Identification
Common NameBacteriohopanetetrol carbapseudopentose ether
DescriptionBacteriohopanetetrol carbapseudopentose 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 Bacteriohopanetetrol carbapseudopentose ether.
Structure
SynonymsNot Available
Molecular FormulaC41H73NO8
Average Mass708.034
Monoisotopic Mass707.533618315
IUPAC Name(1S,2S,3R,4R)-4-amino-5-{[(2S,3R,4R)-7-[(1R,2R,6R,9S,14S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]-2,3,4-trihydroxyoctyl]oxy}-1-(hydroxymethyl)cyclopentane-1,2,3-triol
Traditional Name(1S,2S,3R,4R)-4-amino-5-{[(2S,3R,4R)-7-[(1R,2R,6R,9S,14S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]-2,3,4-trihydroxyoctyl]oxy}-1-(hydroxymethyl)cyclopentane-1,2,3-triol
CAS Registry NumberNot Available
SMILES
[H]C(C)(CC[C@@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)COC1([H])[C@]([H])(N)[C@@]([H])(O)[C@]([H])(O)[C@@]1(O)CO)[C@@]1([H])CC[C@@]2(C)C1([H])CC[C@]1(C)C2([H])CCC2([H])[C@@]3(C)CCCC(C)(C)C3([H])CC[C@@]12C
InChI Identifier
InChI=1S/C41H73NO8/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/h23-35,43-49H,8-22,42H2,1-7H3/t23?,24-,25?,26-,27+,28?,29?,30?,31-,32-,33-,34+,35?,37+,38+,39-,40-,41+/m1/s1
InChI KeyAGAUYSZNDYQXOM-WHFOOSDBSA-N