CHEBI:203043 - 35-O-Phenylacetyl bacteriohopanetetrol triacetate

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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 35-O-Phenylacetyl bacteriohopanetetrol triacetate
ChEBI ID CHEBI:203043
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C49H74O8
Net Charge 0
Average Mass 791.123
Monoisotopic Mass 790.53837
InChI InChI=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
InChIKey PNPDJAKSSVKOSU-JVENDZPQSA-N
SMILES O=C(OC[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)CC[C@H]([C@@H]1[C@H]2[C@]([C@@H]3[C@@]([C@]4([C@@H]([C@@]5([C@H](C(CCC5)(C)C)CC4)C)CC3)C)(C)CC2)(C)CC1)C)CC6=CC=CC=C6
Metabolite of Species Details
Frankiaspecies (NCBI:txid1855) See: PubMed
ChEBI Ontology
Outgoing 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 Xref Database
78436955 ChemSpider
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