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CHEBI:224793 - N-[(2S,3R,4R)-7-[(3R,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-trihydroxyoctyl]hexadec-9-enamide

ChEBI IDCHEBI:224793
ChEBI NameN-[(2S,3R,4R)-7-[(3R,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-trihydroxyoctyl]hexadec-9-enamide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H91NO4
Net Charge0
Average Mass782.292
Monoisotopic Mass781.69481
SMILESCCCCCCC=CCCCCCCCC(=O)NC[C@H](O)[C@H](O)[C@H](O)CCC(C)[C@H]1CC[C@@]2(C)C1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C51H91NO4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-23-45(55)52-36-41(54)46(56)40(53)25-24-37(2)38-28-33-48(5)39(38)29-34-50(7)43(48)26-27-44-49(6)32-22-31-47(3,4)42(49)30-35-51(44,50)8/h14-15,37-44,46,53-54,56H,9-13,16-36H2,1-8H3,(H,52,55)/t37?,38-,39?,40-,41+,42+,43-,44-,46-,48+,49+,50-,51-/m1/s1
InChIKeyVVUXSAGBXAXMMD-ZZBPEHDDSA-N
Species of MetaboliteComponentSourceComments
Nitrosomonas europaea (ncbitaxon:915) - DOI (10.1016/s0040-4039(99)00064-7)
ChEBI Ontology
Outgoing Relation(s)
N-[(2S,3R,4R)-7-[(3R,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-trihydroxyoctyl]hexadec-9-enamide (CHEBI:224793) is a hopanoid (CHEBI:51963)
IUPAC Name 
N-[(2S,3R,4R)-7-[(3R,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-trihydroxyoctyl]hexadec-9-enamide