CHEBI:209224 - [(1R,2R,3R,4R,5S)-2-[7-[(3R,3aS,5aR,5bR,7aS,10R,11aS,11bR,13aR,13bS)-5a,5b,8,8,10,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-triacetyloxyoctoxy]-3-acetamido-4,5-diacetyloxy-1-hydroxycyclopentyl]methyl 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 [(1R,2R,3R,4R,5S)-2-[7-[(3R,3aS,5aR,5bR,7aS,10R,11aS,11bR,13aR,13bS)-5a,5b,8,8,10,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-triacetyloxyoctoxy]-3-acetamido-4,5-diacetyloxy-1-hydroxycyclopentyl]methyl acetate
ChEBI ID CHEBI:209224
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C56H89NO15
Net Charge 0
Average Mass 1016.320
Monoisotopic Mass 1015.62322
InChI InChI=1S/C56H89NO15/c1-30-26-51(10,11)43-22-25-55(15)45(53(43,13)27-30)19-18-44-52(12)23-20-39(40(52)21-24-54(44,55)14)31(2)16-17-41(68-34(5)60)47(70-36(7)62)42(69-35(6)61)28-66-49-46(57-32(3)58)48(71-37(8)63)50(72-38(9)64)56(49,65)29-67-33(4)59/h30-31,39-50,65H,16-29H2,1-15H3,(H,57,58)/t30-,31?,39-,40+,41?,42?,43+,44-,45-,46-,47?,48-,49-,50+,52+,53+,54-,55-,56-/m1/s1
InChIKey KCYUHKLSVFENND-KPGAEPCTSA-N
SMILES O=C(O[C@@H]1[C@](O)([C@H](OCC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)CCC([C@@H]2[C@H]3[C@]([C@@H]4[C@@]([C@]5([C@@H]([C@@]6([C@H](C(C[C@H](C6)C)(C)C)CC5)C)CC4)C)(C)CC3)(C)CC2)C)[C@@H]([C@H]1OC(=O)C)NC(=O)C)COC(=O)C)C
Metabolite of Species Details
Zymomonas mobilis (NCBI:txid542) See: DOI
ChEBI Ontology
Outgoing [(1R,2R,3R,4R,5S)-2-[7-[(3R,3aS,5aR,5bR,7aS,10R,11aS,11bR,13aR,13bS)-5a,5b,8,8,10,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-triacetyloxyoctoxy]-3-acetamido-4,5-diacetyloxy-1-hydroxycyclopentyl]methyl acetate (CHEBI:209224) is a hopanoid (CHEBI:51963)
IUPAC Name
[(1R,2R,3R,4R,5S)-2-[7-[(3R,3aS,5aR,5bR,7aS,10R,11aS,11bR,13aR,13bS)-5a,5b,8,8,10,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-triacetyloxyoctoxy]-3-acetamido-4,5-diacetyloxy-1-hydroxycyclopentyl]methyl acetate
Manual Xref Database
78445166 ChemSpider
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