11-cyclohexyl-N-((2S,3S,4R,5S,6R)-2-((2S,3S,4R,5R,6R,7S)-7-((3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethylicosahydro-1H-cyclopenta[a]chrysen-3-yl)-2,3,4,5,6-pentahydroxyoctyloxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)undecanamide (CHEBI:223459)

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CHEBI:223459 - 11-cyclohexyl-N-((2S,3S,4R,5S,6R)-2-((2S,3S,4R,5R,6R,7S)-7-((3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethylicosahydro-1H-cyclopenta[a]chrysen-3-yl)-2,3,4,5,6-pentahydroxyoctyloxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)undecanamide

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ChEBI ID	CHEBI:223459
ChEBI Name	11-cyclohexyl-N-((2S,3S,4R,5S,6R)-2-((2S,3S,4R,5R,6R,7S)-7-((3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethylicosahydro-1H-cyclopenta[a]chrysen-3-yl)-2,3,4,5,6-pentahydroxyoctyloxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)undecanamide
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C55H99NO10
Net Charge	0
Average Mass	934.394
Monoisotopic Mass	933.72690
SMILES	CC(C1CC[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)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NCCCCCCCCC1CCCCC1
InChI	InChI=1S/C55H99NO10/c1-34(36-23-28-52(4)37(36)24-29-54(6)41(52)21-22-42-53(5)27-17-26-51(2,3)40(53)25-30-55(42,54)7)44(59)48(63)49(64)45(60)38(58)33-65-50-43(47(62)46(61)39(32-57)66-50)56-31-16-11-9-8-10-13-18-35-19-14-12-15-20-35/h34-50,56-64H,8-33H2,1-7H3/t34?,36?,37-,38-,39+,40-,41+,42+,43-,44+,45-,46+,47+,48+,49-,50-,52-,53-,54+,55+/m0/s1
InChIKey	YENKJXDSGUTSNU-AGAJEQGRSA-N

Species of Metabolite	Component	Source	Comments
Alicyclobacillus acidoterrestris (ncbitaxon:1450)	-	PubMed (20960068)

ChEBI Ontology

Outgoing Relation(s)
	11-cyclohexyl-N-((2S,3S,4R,5S,6R)-2-((2S,3S,4R,5R,6R,7S)-7-((3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethylicosahydro-1H-cyclopenta[a]chrysen-3-yl)-2,3,4,5,6-pentahydroxyoctyloxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)undecanamide (CHEBI:223459) is a hopanoid (CHEBI:51963)

IUPAC Name
(2S,3S,4R,5R,6R)-7-[(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]-1-[(2S,3S,4R,5S,6R)-3-(8-cyclohexyloctylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctane-2,3,4,5,6-pentol

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