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CHEBI:218281 - (3R,4S,5R)-5-[3-[(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]butyl]-3,4-dihydroxyoxolan-2-one

ChEBI IDCHEBI:218281
ChEBI Name(3R,4S,5R)-5-[3-[(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]butyl]-3,4-dihydroxyoxolan-2-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H58O4
Net Charge0
Average Mass542.845
Monoisotopic Mass542.43351
SMILESCC(CC[C@H]1OC(=O)[C@H](O)[C@@H]1O)[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/C35H58O4/c1-21(9-10-24-28(36)29(37)30(38)39-24)22-13-18-32(4)23(22)14-19-34(6)26(32)11-12-27-33(5)17-8-16-31(2,3)25(33)15-20-35(27,34)7/h21-29,36-37H,8-20H2,1-7H3/t21?,22-,23?,24-,25+,26-,27-,28-,29-,32+,33+,34-,35-/m1/s1
InChIKeyPLERURUWQNDFGU-LVYQFFJCSA-N
Species of MetaboliteComponentSourceComments
Nitrosomonas europaea (ncbitaxon:915) - DOI (10.1016/s0040-4039(99)00064-7)
ChEBI Ontology
Outgoing Relation(s)
(3R,4S,5R)-5-[3-[(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]butyl]-3,4-dihydroxyoxolan-2-one (CHEBI:218281) is a hopanoid (CHEBI:51963)
IUPAC Name 
(3R,4S,5R)-5-[3-[(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]butyl]-3,4-dihydroxyoxolan-2-one
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