EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:227751 - 2′-O-succinyl-apoptolidin A

ChEBI IDCHEBI:227751
ChEBI Name2′-O-succinyl-apoptolidin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC62H100O24
Net Charge0
Average Mass1229.458
Monoisotopic Mass1228.66045
SMILESCOC[C@H](C[C@H]1O[C@@](O)([C@@H](O)[C@@H]2C[C@H](OC)[C@@H](O)CCC=C(C)C=C[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3OC(=O)CCC(=O)O)[C@@H](C)C=C(C)C=C(C)C=C(C)C(=O)O2)[C@H](C)[C@@H](O)[C@H]1C)O[C@H]1C[C@](C)(O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@H](C)O1
InChIInChI=1S/C62H100O24/c1-31-17-16-18-42(63)45(75-13)27-47(82-59(71)35(5)25-33(3)23-32(2)24-34(4)43(20-19-31)83-60-56(84-49(66)22-21-48(64)65)54(69)55(77-15)39(9)80-60)57(70)62(73)37(7)52(67)36(6)44(86-62)26-41(30-74-12)81-51-29-61(11,72)58(40(10)79-51)85-50-28-46(76-14)53(68)38(8)78-50/h17,19-20,23-25,34,36-47,50-58,60,63,67-70,72-73H,16,18,21-22,26-30H2,1-15H3,(H,64,65)/t34-,36-,37+,38+,39-,40-,41-,42-,43+,44+,45-,46+,47-,50-,51-,52-,53+,54+,55-,56-,57-,58-,60-,61-,62+/m0/s1
InChIKeyXHVDIEWSKYALRW-ZDXTWHTPSA-N
Species of MetaboliteComponentSourceComments
Amycolatopsisspecies ICBB 8242 (ncbitaxon:1539155) - PubMed (25945812)
ChEBI Ontology
Outgoing Relation(s)
2′-O-succinyl-apoptolidin A (CHEBI:227751) is a macrolide (CHEBI:25106)
IUPAC Name 
4-[(2R,3S,4R,5R,6S)-2-[[(9S,10R,17S,18S,20S)-20-[(S)-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2S)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-2-oxo-1-oxacycloicosa-3,5,7,11,13-pentaen-10-yl]oxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl]oxy-4-oxobutanoic acid