EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:199710 - (1S,2S,3R,4R)-5-[(2S,3R,4R)-7-[(3R,5aR,5bR,9S,11aS,13bS)-5a,5b,8,8,9,11a,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-trihydroxy-5-methyloctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol

ChEBI IDCHEBI:199710
ChEBI Name(1S,2S,3R,4R)-5-[(2S,3R,4R)-7-[(3R,5aR,5bR,9S,11aS,13bS)-5a,5b,8,8,9,11a,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-trihydroxy-5-methyloctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H77NO8
Net Charge0
Average Mass736.088
Monoisotopic Mass735.56492
SMILESCC(CC(C)[C@@H](O)[C@@H](O)[C@@H](O)COC1[C@H](N)[C@@H](O)[C@H](O)[C@@]1(O)CO)[C@H]1CC[C@@]2(C)C1CC[C@]1(C)C2CCC2[C@@]3(C)CC[C@H](C)C(C)(C)C3CC[C@]21C
InChIInChI=1S/C43H77NO8/c1-23(20-24(2)33(47)34(48)28(46)21-52-37-32(44)35(49)36(50)43(37,51)22-45)26-13-17-39(6)27(26)14-18-41(8)30(39)10-11-31-40(7)16-12-25(3)38(4,5)29(40)15-19-42(31,41)9/h23-37,45-51H,10-22,44H2,1-9H3/t23?,24?,25-,26+,27?,28-,29?,30?,31?,32+,33+,34-,35+,36-,37?,39-,40-,41+,42+,43-/m0/s1
InChIKeySDAHDGKUKORJBT-ZIJIADJNSA-N
Species of MetaboliteComponentSourceComments
Komagataeibacter europaeus (ncbitaxon:33995) - PubMed (7957191)
ChEBI Ontology
Outgoing Relation(s)
(1S,2S,3R,4R)-5-[(2S,3R,4R)-7-[(3R,5aR,5bR,9S,11aS,13bS)-5a,5b,8,8,9,11a,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-trihydroxy-5-methyloctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol (CHEBI:199710) is a hopanoid (CHEBI:51963)
IUPAC Name 
(1S,2S,3R,4R)-5-[(2S,3R,4R)-7-[(3R,5aR,5bR,9S,11aS,13bS)-5a,5b,8,8,9,11a,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-trihydroxy-5-methyloctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol
Manual XrefsDatabases
78445045ChemSpider