EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:202374 - GE-3B

ChEBI IDCHEBI:202374
ChEBI NameGE-3B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H82N8O15
Net Charge0
Average Mass1023.236
Monoisotopic Mass1022.58996
SMILESC/C=C(\C)C(=O)[C@@H](C)/C=C(\C)[C@H]1O[C@@](O)(C(C)(O)C(=O)N[C@H](C(=O)N2NCCC[C@@H]2C(=O)N(O)[C@@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N2NCCC[C@H]2C(=O)N[C@@H](C(=O)O)[C@H](C)O)[C@@H](O)C(C)C)CC[C@@H]1C
InChIInChI=1S/C49H82N8O15/c1-14-27(6)39(60)29(8)24-30(9)40-28(7)19-20-49(70,72-40)48(12,69)47(68)53-37(38(59)26(4)5)45(65)56-34(18-16-22-51-56)44(64)57(71)31(10)42(62)54(13)35(23-25(2)3)43(63)55-33(17-15-21-50-55)41(61)52-36(32(11)58)46(66)67/h14,24-26,28-29,31-38,40,50-51,58-59,69-71H,15-23H2,1-13H3,(H,52,61)(H,53,68)(H,66,67)/b27-14+,30-24+/t28-,29-,31-,32-,33-,34+,35+,36+,37-,38-,40-,48?,49+/m0/s1
InChIKeyJZHHEDXKUYAXEI-XEOSYUJQSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies (ncbitaxon:1931) - PubMed (9315078)
ChEBI Ontology
Outgoing Relation(s)
GE-3B (CHEBI:202374) is a terpene glycoside (CHEBI:61777)
IUPAC Name 
(2R,3S)-2-[[(3S)-2-[(2R)-2-[[(2S)-2-[[(3R)-2-[(2S,3S)-2-[[2-[(2R,5S,6S)-6-[(2E,4S,6E)-4,6-dimethyl-5-oxoocta-2,6-dien-2-yl]-2-hydroxy-5-methyloxan-2-yl]-2-hydroxypropanoyl]amino]-3-hydroxy-4-methylpentanoyl]diazinane-3-carbonyl]-hydroxyamino]propanoyl]-methylamino]-4-methylpentanoyl]diazinane-3-carbonyl]amino]-3-hydroxybutanoic acid
Manual XrefsDatabases
78436860ChemSpider