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CHEBI:203043 - 35-O-Phenylacetyl bacteriohopanetetrol triacetate

ChEBI IDCHEBI:203043
ChEBI Name35-O-Phenylacetyl bacteriohopanetetrol triacetate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H74O8
Net Charge0
Average Mass791.123
Monoisotopic Mass790.53837
SMILESCC(=O)O[C@@H]([C@H](COC(=O)Cc1ccccc1)OC(C)=O)[C@@H](CC[C@@H](C)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12)OC(C)=O
InChIInChI=1S/C49H74O8/c1-31(17-18-38(55-32(2)50)44(57-34(4)52)39(56-33(3)51)30-54-43(53)29-35-15-12-11-13-16-35)36-21-26-46(7)37(36)22-27-48(9)41(46)19-20-42-47(8)25-14-24-45(5,6)40(47)23-28-49(42,48)10/h11-13,15-16,31,36-42,44H,14,17-30H2,1-10H3/t31-,36-,37+,38-,39+,40+,41-,42-,44-,46+,47+,48-,49-/m1/s1
InChIKeyPNPDJAKSSVKOSU-JVENDZPQSA-N
Species of MetaboliteComponentSourceComments
Frankiaspecies (ncbitaxon:1855) - PubMed (11488925)
ChEBI Ontology
Outgoing Relation(s)
35-O-Phenylacetyl bacteriohopanetetrol triacetate (CHEBI:203043) is a hopanoid (CHEBI:51963)
IUPAC Name 
[(2S,3R,4R,7R)-7-[(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]-2,3,4-triacetyloxyoctyl] 2-phenylacetate
Manual XrefsDatabases
78436955ChemSpider