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CHEBI:222720 - Gargantulide B

ChEBI IDCHEBI:222720
ChEBI NameGargantulide B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC116H218N2O47
Net Charge0
Average Mass2392.987
Monoisotopic Mass2391.47299
SMILESCCC[C@H](CC[C@H](O[C@@H]1O[C@H](C)[C@@H](O)[C@H](NC)[C@H]1O)[C@H](C)[C@@H](O)C[C@@H](C[C@@H](CCC[C@H](O)CC[C@H](C)CCCCN)O[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1OC(=O)CCCC[C@H](C)[C@@H](O)CC[C@H](C)[C@@H](O)[C@H](C)CCCC[C@@H](O)[C@@H](C)C(=O)C[C@H](O)C(C)=C[C@@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](C)[C@@H](O)C[C@H](O)CCC[C@@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](O)CC(O)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C
InChIInChI=1S/C116H218N2O47/c1-15-24-68(36-39-86(158-112-103(147)94(118-14)98(142)67(13)155-112)62(8)84(136)50-77(157-114-108(152)104(148)99(143)89(52-119)161-114)49-76(156-113-107(151)102(146)92(55-122)162-113)31-23-28-69(123)37-34-56(2)25-20-21-40-117)111-66(12)87(159-115-109(153)105(149)100(144)90(53-120)163-115)48-75(129)47-83(135)64(10)96(140)63(9)82(134)46-74(128)44-73(127)43-72(126)42-70(124)29-22-30-71(125)45-81(133)65(11)97(141)88(160-116-110(154)106(150)101(145)91(54-121)164-116)41-60(6)80(132)51-85(137)61(7)79(131)32-18-16-27-58(4)95(139)59(5)35-38-78(130)57(3)26-17-19-33-93(138)165-111/h41,56-59,61-84,86-92,94-116,118-136,139-154H,15-40,42-55,117H2,1-14H3/t56-,57+,58-,59+,61-,62-,63+,64+,65-,66+,67-,68-,69+,70-,71-,72+,73-,74+,75?,76-,77-,78+,79-,80+,81+,82-,83-,84+,86+,87+,88-,89-,90-,91-,92-,94+,95+,96-,97-,98-,99-,100-,101-,102-,103-,104+,105+,106+,107+,108-,109-,110+,111+,112+,113+,114-,115-,116?/m1/s1
InChIKeyQKRNMRPMUJJGNI-DVUMIFBOSA-N
Species of MetaboliteComponentSourceComments
Amycolatopsisspecies CA-230715 (ncbitaxon:2745196) - DOI (10.1039/d1qo01480c)
ChEBI Ontology
Outgoing Relation(s)
Gargantulide B (CHEBI:222720) is a diterpene glycoside (CHEBI:71939)