CHEBI:215298 - (32R,33R,34S)-35-O-propionyl bacteriohopanetetrol acetate

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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 (32R,33R,34S)-35-O-propionyl bacteriohopanetetrol acetate
ChEBI ID CHEBI:215298
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C44H72O8
Net Charge 0
Average Mass 729.052
Monoisotopic Mass 728.52272
InChI InChI=1S/C44H72O8/c1-12-38(48)49-26-34(51-29(4)46)39(52-30(5)47)33(50-28(3)45)15-14-27(2)31-18-23-41(8)32(31)19-24-43(10)36(41)16-17-37-42(9)22-13-21-40(6,7)35(42)20-25-44(37,43)11/h27,31-37,39H,12-26H2,1-11H3/t27-,31-,32+,33-,34+,35+,36-,37-,39-,41+,42+,43-,44-/m1/s1
InChIKey XJYYUOGFRFRJTA-OIIWQIRMSA-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)CC
Metabolite of Species Details
Frankiaspecies (NCBI:txid1855) See: PubMed
ChEBI Ontology
Outgoing (32R,33R,34S)-35-O-propionyl bacteriohopanetetrol acetate (CHEBI:215298) 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] propanoate
Manual Xref Database
78438077 ChemSpider
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